# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1769f94-e5db-4d8a-8525-fa2c8823f7c2/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 Lu2TeO6 / P4_2/mnm (136) / materials id 756389](https://mdr.nims.go.jp/datasets/cbc1d049-0eb5-4ae1-893b-78c840320810)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.852124350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.852124350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.775517430000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.665477680000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.334522320000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.834522320000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.165477680000000 ]    mass: 174.966800  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: O  # 7    coordinates: [  0.814246320000000,  0.814246320000000,  0.850355820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.814246320000000,  0.814246320000000,  0.149644180000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.783573030000000,  0.783573030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.283573030000000,  0.716426970000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.314246320000000,  0.685753680000000,  0.649644180000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.314246320000000,  0.685753680000000,  0.350355820000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.685753680000000,  0.314246320000000,  0.649644180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.685753680000000,  0.314246320000000,  0.350355820000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.716426970000000,  0.283573030000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.216426970000000,  0.216426970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.185753680000000,  0.185753680000000,  0.850355820000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.185753680000000,  0.185753680000000,  0.149644180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.206095295146341,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.206095295146341,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.102296375323429 ] # c*unit_cell:  lattice:  - [     4.852124350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.852124350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.775517430000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.665477680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.334522320000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.834522320000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.165477680000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.814246320000000,  0.814246320000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.814246320000000,  0.814246320000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.783573030000000,  0.783573030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.283573030000000,  0.716426970000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.314246320000000,  0.685753680000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.314246320000000,  0.685753680000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.685753680000000,  0.314246320000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.685753680000000,  0.314246320000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.716426970000000,  0.283573030000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.216426970000000,  0.216426970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.185753680000000,  0.185753680000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.185753680000000,  0.185753680000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [     9.704248700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.704248700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.775517430000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.665477680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.665477680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.665477680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.665477680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.334522320000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.334522320000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.334522320000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.334522320000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.834522320000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.834522320000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.834522320000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.834522320000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.165477680000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.165477680000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.165477680000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.165477680000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Te # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.407123160000000,  0.407123160000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.907123160000000,  0.407123160000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.407123160000000,  0.907123160000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.907123160000000,  0.907123160000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.407123160000000,  0.407123160000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.907123160000000,  0.407123160000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.407123160000000,  0.907123160000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.907123160000000,  0.907123160000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.391786515000000,  0.391786515000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.891786515000000,  0.391786515000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.391786515000000,  0.891786515000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.891786515000000,  0.891786515000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.141786515000000,  0.358213485000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.641786515000000,  0.358213485000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.141786515000000,  0.858213485000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.641786515000000,  0.858213485000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.157123160000000,  0.342876840000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.657123160000000,  0.342876840000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.157123160000000,  0.842876840000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.657123160000000,  0.842876840000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.157123160000000,  0.342876840000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.657123160000000,  0.342876840000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.157123160000000,  0.842876840000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.657123160000000,  0.842876840000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.342876840000000,  0.157123160000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.842876840000000,  0.157123160000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.342876840000000,  0.657123160000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.842876840000000,  0.657123160000000,  0.649644180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.342876840000000,  0.157123160000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.842876840000000,  0.157123160000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.342876840000000,  0.657123160000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.842876840000000,  0.657123160000000,  0.350355820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.358213485000000,  0.141786515000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.858213485000000,  0.141786515000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.358213485000000,  0.641786515000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.858213485000000,  0.641786515000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.108213485000000,  0.108213485000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.608213485000000,  0.108213485000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.108213485000000,  0.608213485000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.608213485000000,  0.608213485000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.092876840000000,  0.092876840000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.592876840000000,  0.092876840000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.092876840000000,  0.592876840000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.592876840000000,  0.592876840000000,  0.850355820000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.092876840000000,  0.092876840000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.592876840000000,  0.092876840000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.092876840000000,  0.592876840000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.592876840000000,  0.592876840000000,  0.149644180000000 ]    mass: 15.999400    reduced_to: 69born_effective_charge:- # 1 (Lu)  - [  3.838153440000000, -0.348225570000000,  0.000000000000000 ]  - [ -0.348225570000000,  3.838153440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.286527970000000 ]- # 2 (Lu)  - [  3.838153440000000, -0.348225570000000,  0.000000000000000 ]  - [ -0.348225570000000,  3.838153440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.286527970000000 ]- # 3 (Lu)  - [  3.838153440000000,  0.348225570000000,  0.000000000000000 ]  - [  0.348225570000000,  3.838153440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.286527970000000 ]- # 4 (Lu)  - [  3.838153440000000,  0.348225570000000,  0.000000000000000 ]  - [  0.348225570000000,  3.838153440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.286527970000000 ]- # 5 (Te)  - [  5.159194880000000, -0.490057040000000,  0.000000000000000 ]  - [ -0.490057040000000,  5.159194880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.448481220000000 ]- # 6 (Te)  - [  5.159194880000000,  0.490057040000000,  0.000000000000000 ]  - [  0.490057040000000,  5.159194880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.448481220000000 ]- # 7 (O)  - [ -2.094065390000000, -0.756088160000000, -0.160795840000000 ]  - [ -0.756088160000000, -2.094065390000000, -0.160795840000000 ]  - [ -0.128472170000000, -0.128472170000000, -2.457947080000000 ]- # 8 (O)  - [ -2.094065390000000, -0.756088160000000,  0.160795840000000 ]  - [ -0.756088160000000, -2.094065390000000,  0.160795840000000 ]  - [  0.128472170000000,  0.128472170000000, -2.457947080000000 ]- # 9 (O)  - [ -2.229620080000000, -0.975405530000000,  0.000000000000000 ]  - [ -0.975405530000000, -2.229620080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.094874420000000 ]- # 10 (O)  - [ -2.229620080000000,  0.975405530000000,  0.000000000000000 ]  - [  0.975405530000000, -2.229620080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.094874420000000 ]- # 11 (O)  - [ -2.094065390000000,  0.756088160000000,  0.160795840000000 ]  - [  0.756088160000000, -2.094065390000000, -0.160795840000000 ]  - [  0.128472170000000, -0.128472170000000, -2.457947080000000 ]- # 12 (O)  - [ -2.094065390000000,  0.756088160000000, -0.160795840000000 ]  - [  0.756088160000000, -2.094065390000000,  0.160795840000000 ]  - [ -0.128472170000000,  0.128472170000000, -2.457947080000000 ]- # 13 (O)  - [ -2.094065390000000,  0.756088160000000, -0.160795840000000 ]  - [  0.756088160000000, -2.094065390000000,  0.160795840000000 ]  - [ -0.128472170000000,  0.128472170000000, -2.457947080000000 ]- # 14 (O)  - [ -2.094065390000000,  0.756088160000000,  0.160795840000000 ]  - [  0.756088160000000, -2.094065390000000, -0.160795840000000 ]  - [  0.128472170000000, -0.128472170000000, -2.457947080000000 ]- # 15 (O)  - [ -2.229620080000000,  0.975405530000000,  0.000000000000000 ]  - [  0.975405530000000, -2.229620080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.094874420000000 ]- # 16 (O)  - [ -2.229620080000000, -0.975405530000000,  0.000000000000000 ]  - [ -0.975405530000000, -2.229620080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.094874420000000 ]- # 17 (O)  - [ -2.094065390000000, -0.756088160000000,  0.160795840000000 ]  - [ -0.756088160000000, -2.094065390000000,  0.160795840000000 ]  - [  0.128472170000000,  0.128472170000000, -2.457947080000000 ]- # 18 (O)  - [ -2.094065390000000, -0.756088160000000, -0.160795840000000 ]  - [ -0.756088160000000, -2.094065390000000, -0.160795840000000 ]  - [ -0.128472170000000, -0.128472170000000, -2.457947080000000 ]dielectric_constant:  - [  3.893474770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.893474770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.280603140000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1310499000000000,  0.0294631400000000,  0.0003867200000000 ]  - [   0.0177348100000000, -0.0012693100000000, -0.0000172400000000 ]  - [  -0.0104994000000000, -0.0012563100000000, -0.0000104200000000 ]  - [   0.0078562800000000, -0.0020248800000000, -0.0000116400000000 ]  - [  -0.0195292100000000, -0.0034835400000000,  0.0001170800000000 ]  - [   0.0081914800000000,  0.0001191100000000,  0.0000019800000000 ]  - 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