# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf519d64-4388-4ee0-bd73-33469eb2e58e/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 Tb2TeO2 / I4/mmm (139) / materials id 16036](https://mdr.nims.go.jp/datasets/e66be5e3-f813-4e23-bcff-14f6f77e86bc)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.950042130000000,     1.950042130000000,     6.172169990000000 ] # a  - [     1.950042130000000,    -1.950042130000000,     6.172169990000000 ] # b  - [     1.950042130000000,     1.950042130000000,    -6.172169990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Tb # 4    coordinates: [  0.338639590000000,  0.338639590000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 5    coordinates: [  0.661360410000000,  0.661360410000000,  0.000000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.256404716753479,     0.081008786344201 ] # a*  - [     0.256404716753479,     0.000000000000000,     0.081008786344201 ] # b*  - [     0.256404716753479,     0.256404716753479,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.900084260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.900084260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.344339980000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - 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: 5  - symbol: Tb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.338639590000000 ]    mass: 158.925350    reduced_to: 7  - symbol: Tb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.161360410000000 ]    mass: 158.925350    reduced_to: 8  - symbol: Tb # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.838639590000000 ]    mass: 158.925350    reduced_to: 7  - symbol: Tb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.661360410000000 ]    mass: 158.925350    reduced_to: 8supercell:  lattice:  - [    11.700252780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.700252780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.344339980000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Te # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Tb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.338639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.161360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.838639590000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.661360410000000 ]    mass: 158.925350    reduced_to: 64born_effective_charge:- # 1 (O)  - [ -2.918550440000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.918550440000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.905203010000000 ]- # 2 (O)  - [ -2.918550440000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.918550440000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.905203010000000 ]- # 3 (Te)  - [ -3.387556340000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.387556340000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.755174460000000 ]- # 4 (Tb)  - [  4.612328610000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.612328610000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.782790240000000 ]- # 5 (Tb)  - [  4.612328610000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.612328610000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.782790240000000 ]dielectric_constant:  - [  9.413295540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.413295540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.971336330000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1318309500000000,  0.0000000000000000,  0.0014216300000000 ]  - [   0.0071646200000000,  0.0000000000000000,  0.0038990800000000 ]  - [   0.0071166800000000,  0.0000000000000000, -0.0038420000000000 ]  - [  -0.0024010500000000, -0.0000192700000000,  0.0000269400000000 ]  - [   0.0015590900000000,  0.0014563800000000, -0.0001787600000000 ]  - [   0.0015609600000000, -0.0014470000000000,  0.0001845200000000 ]  - [  -0.0024010500000000,  0.0000192700000000,  0.0000269400000000 ]  - [   0.0015590900000000, -0.0014563800000000, -0.0001787600000000 ]  - [   0.0015609600000000,  0.0014470000000000,  0.0001845200000000 ]  - [   0.0087766800000000, -0.0164662800000000,  0.0022280200000000 ]  - [   0.0026298500000000, -0.0000048000000000,  0.0000041200000000 ]  - [   0.0087421700000000,  0.0162448100000000, -0.0021842800000000 ]  - [   0.0087766800000000,  0.0164662800000000,  0.0022280200000000 ]  - [   0.0026298500000000,  0.0000048000000000,  0.0000041200000000 ]  - [   0.0087421700000000, -0.0162448100000000, -0.0021842800000000 ]  - [  -0.0004827900000000,  0.0000000000000000,  0.0007291000000000 ]  - [   0.0010373000000000,  0.0000000000000000,  0.0000042400000000 ]  - [  -0.0004725700000000,  0.0000000000000000, -0.0007180200000000 ]  - [  -0.0004353800000000, -0.0003551100000000,  0.0003606300000000 ]  - [   0.0010576000000000,  0.0000001500000000, -0.0000075300000000 ]  - [  -0.0004297400000000,  0.0003556400000000, -0.0003681400000000 ]  - [  -0.0004353800000000,  0.0003551100000000,  0.0003606300000000 ]  - [   0.0010576000000000, -0.0000001500000000, -0.0000075300000000 ]  - [  -0.0004297400000000, -0.0003556400000000, -0.0003681400000000 ]  - [  -0.0001823400000000,  0.0000000000000000,  0.0000610100000000 ]  - [   0.0003129700000000,  0.0000000000000000, -0.0000058300000000 ]  - [  -0.0001790300000000,  0.0000000000000000, -0.0000688300000000 ]  - [  -0.0009621300000000,  0.0000000000000000, -0.0000029600000000 ]  - [   0.0006112500000000,  0.0000000000000000,  0.0003412500000000 ]  - [   0.0006189800000000,  0.0000000000000000, -0.0003541800000000 ]  - 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