# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9c16cc9-3659-47f2-986b-cf3635b2e482/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 Tm2TeO6 / P4_2/mnm (136) / materials id 756339](https://mdr.nims.go.jp/datasets/595f0459-ae27-4e90-815f-b0e70908fb7a)

## 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:  - [     4.886318800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.886318800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.863024290000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.665520940000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.334479060000000 ]    mass: 168.934210  - symbol: Tm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.834479060000000 ]    mass: 168.934210  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165520940000000 ]    mass: 168.934210  - symbol: Te # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: O  # 7    coordinates: [  0.315154100000000,  0.315154100000000,  0.851794400000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.315154100000000,  0.315154100000000,  0.148205600000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.281625880000000,  0.281625880000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.781625880000000,  0.218374120000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.815154100000000,  0.184845900000000,  0.648205600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.815154100000000,  0.184845900000000,  0.351794400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.184845900000000,  0.815154100000000,  0.648205600000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.184845900000000,  0.815154100000000,  0.351794400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.218374120000000,  0.781625880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.718374120000000,  0.718374120000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.684845900000000,  0.684845900000000,  0.851794400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.684845900000000,  0.684845900000000,  0.148205600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.204653040648924,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204653040648924,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.101388780012829 ] # c*unit_cell:  lattice:  - [     4.886318800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.886318800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.863024290000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.665520940000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.334479060000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.834479060000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165520940000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.315154100000000,  0.315154100000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.315154100000000,  0.315154100000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.281625880000000,  0.281625880000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.781625880000000,  0.218374120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.815154100000000,  0.184845900000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.815154100000000,  0.184845900000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.184845900000000,  0.815154100000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.184845900000000,  0.815154100000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.218374120000000,  0.781625880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.718374120000000,  0.718374120000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.684845900000000,  0.684845900000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.684845900000000,  0.684845900000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [     9.772637599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.772637599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.863024290000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.665520940000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.665520940000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.665520940000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.665520940000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.334479060000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.334479060000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.334479060000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.334479060000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.834479060000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.834479060000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.834479060000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.834479060000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.165520940000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.165520940000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.165520940000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.165520940000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Te # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.157577050000000,  0.157577050000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.657577050000000,  0.157577050000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.157577050000000,  0.657577050000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.657577050000000,  0.657577050000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.157577050000000,  0.157577050000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.657577050000000,  0.157577050000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.157577050000000,  0.657577050000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.657577050000000,  0.657577050000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.140812940000000,  0.140812940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.640812940000000,  0.140812940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.140812940000000,  0.640812940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.640812940000000,  0.640812940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.390812940000000,  0.109187060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.890812940000000,  0.109187060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.390812940000000,  0.609187060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.890812940000000,  0.609187060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.407577050000000,  0.092422950000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.907577050000000,  0.092422950000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.407577050000000,  0.592422950000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.907577050000000,  0.592422950000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.407577050000000,  0.092422950000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.907577050000000,  0.092422950000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.407577050000000,  0.592422950000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.907577050000000,  0.592422950000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.092422950000000,  0.407577050000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.592422950000000,  0.407577050000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.092422950000000,  0.907577050000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.592422950000000,  0.907577050000000,  0.648205600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.092422950000000,  0.407577050000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.592422950000000,  0.407577050000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.092422950000000,  0.907577050000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.592422950000000,  0.907577050000000,  0.351794400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.109187060000000,  0.390812940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.609187060000000,  0.390812940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.109187060000000,  0.890812940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.609187060000000,  0.890812940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.359187060000000,  0.359187060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.859187060000000,  0.359187060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.359187060000000,  0.859187060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.859187060000000,  0.859187060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.342422950000000,  0.342422950000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.842422950000000,  0.342422950000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.342422950000000,  0.842422950000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.842422950000000,  0.842422950000000,  0.851794400000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.342422950000000,  0.342422950000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.842422950000000,  0.342422950000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.342422950000000,  0.842422950000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.842422950000000,  0.842422950000000,  0.148205600000000 ]    mass: 15.999400    reduced_to: 69born_effective_charge:- # 1 (Tm)  - [  3.883912610000000, -0.354853690000000,  0.000000000000000 ]  - [ -0.354853690000000,  3.883912610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.334070340000000 ]- # 2 (Tm)  - [  3.883912610000000, -0.354853690000000,  0.000000000000000 ]  - [ -0.354853690000000,  3.883912610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.334070340000000 ]- # 3 (Tm)  - [  3.883912610000000,  0.354853690000000,  0.000000000000000 ]  - [  0.354853690000000,  3.883912610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.334070340000000 ]- # 4 (Tm)  - [  3.883912610000000,  0.354853690000000,  0.000000000000000 ]  - [  0.354853690000000,  3.883912610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.334070340000000 ]- # 5 (Te)  - [  5.178512470000000, -0.493364190000000,  0.000000000000000 ]  - [ -0.493364190000000,  5.178512470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.479497700000000 ]- # 6 (Te)  - [  5.178512470000000,  0.493364190000000,  0.000000000000000 ]  - [  0.493364190000000,  5.178512470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.479497700000000 ]- # 7 (O)  - [ -2.116070690000000, -0.774144400000000, -0.168075030000000 ]  - [ -0.774144400000000, -2.116070690000000, -0.168075030000000 ]  - [ -0.136779350000000, -0.136779350000000, -2.483661790000000 ]- # 8 (O)  - [ -2.116070690000000, -0.774144400000000,  0.168075030000000 ]  - [ -0.774144400000000, -2.116070690000000,  0.168075030000000 ]  - [  0.136779350000000,  0.136779350000000, -2.483661790000000 ]- # 9 (O)  - [ -2.241027450000000, -0.991340460000000,  0.000000000000000 ]  - [ -0.991340450000000, -2.241027450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.106495610000000 ]- # 10 (O)  - [ -2.241027450000000,  0.991340450000000,  0.000000000000000 ]  - [  0.991340460000000, -2.241027450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.106495610000000 ]- # 11 (O)  - [ -2.116070690000000,  0.774144400000000,  0.168075030000000 ]  - [  0.774144400000000, -2.116070690000000, -0.168075030000000 ]  - [  0.136779350000000, -0.136779350000000, -2.483661790000000 ]- # 12 (O)  - [ -2.116070690000000,  0.774144400000000, -0.168075030000000 ]  - [  0.774144400000000, -2.116070690000000,  0.168075030000000 ]  - [ -0.136779350000000,  0.136779350000000, -2.483661790000000 ]- # 13 (O)  - [ -2.116070690000000,  0.774144400000000, -0.168075030000000 ]  - [  0.774144400000000, -2.116070690000000,  0.168075030000000 ]  - [ -0.136779350000000,  0.136779350000000, -2.483661790000000 ]- # 14 (O)  - [ -2.116070690000000,  0.774144400000000,  0.168075030000000 ]  - [  0.774144400000000, -2.116070690000000, -0.168075030000000 ]  - [  0.136779350000000, -0.136779350000000, -2.483661790000000 ]- # 15 (O)  - [ -2.241027450000000,  0.991340450000000,  0.000000000000000 ]  - [  0.991340460000000, -2.241027450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.106495610000000 ]- # 16 (O)  - [ -2.241027450000000, -0.991340460000000,  0.000000000000000 ]  - [ -0.991340450000000, -2.241027450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.106495610000000 ]- # 17 (O)  - [ -2.116070690000000, -0.774144400000000,  0.168075030000000 ]  - [ -0.774144400000000, -2.116070690000000,  0.168075030000000 ]  - [  0.136779350000000,  0.136779350000000, -2.483661790000000 ]- # 18 (O)  - [ -2.116070690000000, -0.774144400000000, -0.168075030000000 ]  - [ -0.774144400000000, -2.116070690000000, -0.168075030000000 ]  - [ -0.136779350000000, -0.136779350000000, -2.483661790000000 ]dielectric_constant:  - [  3.920284560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.920284560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.305241530000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1279505900000000,  0.0308282300000000,  0.0004087400000000 ]  - [   0.0177281100000000, -0.0012918900000000,  0.0000025500000000 ]  - [  -0.0104020200000000, -0.0012932400000000, -0.0000045500000000 ]  - [   0.0077951100000000, -0.0019766700000000, -0.0000008700000000 ]  - [  -0.0192549400000000, -0.0032341300000000,  0.0000982500000000 ]  - [   0.0080985400000000,  0.0001017700000000, -0.0000182300000000 ]  - 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