# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59aea9c4-a935-477b-9911-0282f28e2cc4/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 YbO2 / P4_2/mnm (136) / materials id 864801](https://mdr.nims.go.jp/datasets/69771d7e-efd8-474d-abc9-17fb328c2e95)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.997898090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.997898090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.389334160000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: O  # 3    coordinates: [  0.372632650000000,  0.372632650000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.627367350000000,  0.627367350000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.872632650000000,  0.127367350000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.127367350000000,  0.872632650000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.250131438442944,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.250131438442944,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.227824987469170 ] # c*unit_cell:  lattice:  - [     3.997898090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.997898090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.389334160000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.372632650000000,  0.372632650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.627367350000000,  0.627367350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.872632650000000,  0.127367350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.127367350000000,  0.872632650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    11.993694270000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.993694270000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.778668320000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 173.054000    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.124210883333333,  0.124210883333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.457544216666667,  0.124210883333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.790877550000000,  0.124210883333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.124210883333333,  0.457544216666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.457544216666667,  0.457544216666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.790877550000000,  0.457544216666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.124210883333333,  0.790877550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.457544216666667,  0.790877550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.790877550000000,  0.790877550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.124210883333333,  0.124210883333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.457544216666667,  0.124210883333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.790877550000000,  0.124210883333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.124210883333333,  0.457544216666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.457544216666667,  0.457544216666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.790877550000000,  0.457544216666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.124210883333333,  0.790877550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.457544216666667,  0.790877550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.790877550000000,  0.790877550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.209122450000000,  0.209122450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.542455783333333,  0.209122450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.875789116666667,  0.209122450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.209122450000000,  0.542455783333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.542455783333333,  0.542455783333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.875789116666667,  0.542455783333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.209122450000000,  0.875789116666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.542455783333333,  0.875789116666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.875789116666667,  0.875789116666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.209122450000000,  0.209122450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.542455783333333,  0.209122450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.875789116666667,  0.209122450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.209122450000000,  0.542455783333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.542455783333333,  0.542455783333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.875789116666667,  0.542455783333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.209122450000000,  0.875789116666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.542455783333333,  0.875789116666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.875789116666667,  0.875789116666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.290877550000000,  0.042455783333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.624210883333333,  0.042455783333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.957544216666667,  0.042455783333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.290877550000000,  0.375789116666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.624210883333333,  0.375789116666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.957544216666667,  0.375789116666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.290877550000000,  0.709122450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.624210883333333,  0.709122450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.957544216666667,  0.709122450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.290877550000000,  0.042455783333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.624210883333333,  0.042455783333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.957544216666667,  0.042455783333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.290877550000000,  0.375789116666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.624210883333333,  0.375789116666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.957544216666667,  0.375789116666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.290877550000000,  0.709122450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.624210883333333,  0.709122450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.957544216666667,  0.709122450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 91    coordinates: [  0.042455783333333,  0.290877550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.375789116666667,  0.290877550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.709122450000000,  0.290877550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.042455783333333,  0.624210883333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.375789116666667,  0.624210883333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.709122450000000,  0.624210883333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.042455783333333,  0.957544216666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 98    coordinates: [  0.375789116666667,  0.957544216666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 99    coordinates: [  0.709122450000000,  0.957544216666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 100    coordinates: [  0.042455783333333,  0.290877550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 101    coordinates: [  0.375789116666667,  0.290877550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 102    coordinates: [  0.709122450000000,  0.290877550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 103    coordinates: [  0.042455783333333,  0.624210883333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 104    coordinates: [  0.375789116666667,  0.624210883333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 105    coordinates: [  0.709122450000000,  0.624210883333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 106    coordinates: [  0.042455783333333,  0.957544216666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 107    coordinates: [  0.375789116666667,  0.957544216666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 108    coordinates: [  0.709122450000000,  0.957544216666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 91born_effective_charge:- # 1 (Yb)  - [  2.584526520000000,  0.425380440000000,  0.000000000000000 ]  - [  0.425380440000000,  2.584526520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.858839170000000 ]- # 2 (Yb)  - [  2.584526520000000, -0.425380440000000,  0.000000000000000 ]  - [ -0.425380440000000,  2.584526520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.858839170000000 ]- # 3 (O)  - [ -1.292263260000000, -0.260456230000000,  0.000000000000000 ]  - [ -0.260456230000000, -1.292263260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.429419590000000 ]- # 4 (O)  - 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