# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c32315ea-cca4-4fc7-9229-79af76bb1d65/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 Sm2TeO2 / I4/mmm (139) / materials id 16033](https://mdr.nims.go.jp/datasets/8365d0fb-2f6f-491c-8bad-6bd687716770)

## 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:  - [    -1.984598485000000,     1.984598485000000,     6.288495020000000 ] # a  - [     1.984598485000000,    -1.984598485000000,     6.288495020000000 ] # b  - [     1.984598485000000,     1.984598485000000,    -6.288495020000000 ] # 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: Sm # 4    coordinates: [  0.339962080000000,  0.339962080000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.660037920000000,  0.660037920000000,  0.000000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.251940129844451,     0.079510280028814 ] # a*  - [     0.251940129844451,     0.000000000000000,     0.079510280028814 ] # b*  - [     0.251940129844451,     0.251940129844451,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.969196970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.969196970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.576990040000000 ] # 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: Sm # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.339962080000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.160037920000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.839962080000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.660037920000000 ]    mass: 150.360000    reduced_to: 8supercell:  lattice:  - [    11.907590910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.907590910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.576990040000000 ] # 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: Sm # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.339962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.160037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.839962080000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.660037920000000 ]    mass: 150.360000    reduced_to: 64born_effective_charge:- # 1 (O)  - [ -2.971198520000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.971198530000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.939691900000000 ]- # 2 (O)  - [ -2.971198520000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.971198530000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.939691900000000 ]- # 3 (Te)  - [ -3.287482350000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -3.287482350000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.829834830000000 ]- # 4 (Sm)  - [  4.614939700000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.614939700000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.854609320000000 ]- # 5 (Sm)  - [  4.614939700000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.614939700000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.854609320000000 ]dielectric_constant:  - [  9.016916680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.016916680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.043250410000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1224245000000000,  0.0000000000000000,  0.0013424800000000 ]  - [   0.0069410100000000,  0.0000000000000000,  0.0037970200000000 ]  - [   0.0068946900000000,  0.0000000000000000, -0.0037425100000000 ]  - [  -0.0023295400000000, -0.0000194600000000,  0.0000264200000000 ]  - [   0.0014165000000000,  0.0013497900000000, -0.0001865200000000 ]  - [   0.0014186500000000, -0.0013406100000000,  0.0001921400000000 ]  - [  -0.0023295400000000,  0.0000194600000000,  0.0000264200000000 ]  - [   0.0014165000000000, -0.0013497900000000, -0.0001865200000000 ]  - [   0.0014186500000000,  0.0013406100000000,  0.0001921400000000 ]  - [   0.0077624500000000, -0.0152783000000000,  0.0023997000000000 ]  - [   0.0025167800000000, -0.0000047300000000,  0.0000039800000000 ]  - [   0.0077385000000000,  0.0150759400000000, -0.0023526900000000 ]  - [   0.0077624500000000,  0.0152783000000000,  0.0023997000000000 ]  - [   0.0025167800000000,  0.0000047300000000,  0.0000039800000000 ]  - [   0.0077385000000000, -0.0150759400000000, -0.0023526900000000 ]  - [  -0.0004520600000000,  0.0000000000000000,  0.0007178000000000 ]  - [   0.0009393100000000,  0.0000000000000000,  0.0000044100000000 ]  - [  -0.0004419800000000,  0.0000000000000000, -0.0007070900000000 ]  - [  -0.0004046700000000, -0.0003265500000000,  0.0002875500000000 ]  - [   0.0009830700000000, -0.0000002800000000, -0.0000073700000000 ]  - [  -0.0003991000000000,  0.0003267100000000, -0.0002949400000000 ]  - [  -0.0004046700000000,  0.0003265500000000,  0.0002875500000000 ]  - [   0.0009830700000000,  0.0000002800000000, -0.0000073700000000 ]  - [  -0.0003991000000000, -0.0003267100000000, -0.0002949400000000 ]  - [  -0.0001582000000000,  0.0000000000000000,  0.0000281400000000 ]  - [   0.0002587200000000,  0.0000000000000000, -0.0000059100000000 ]  - [  -0.0001553200000000,  0.0000000000000000, -0.0000359600000000 ]  - [  -0.0009150800000000,  0.0000000000000000, -0.0000031400000000 ]  - [   0.0005493700000000,  0.0000000000000000,  0.0002765900000000 ]  - [   0.0005569700000000,  0.0000000000000000, -0.0002889500000000 ]  - 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