# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2665985-fcec-44c8-a7c8-d6c511d8b539/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 Tm2TeO2 / P-3m1 (164) / materials id 754827](https://mdr.nims.go.jp/datasets/cdaf3fea-ef01-4dec-8e95-6b22a88dbaee)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.799086200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.899543090000000,     3.290105150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.050421740000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.306049230000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.693950770000000 ]    mass: 168.934210  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.619762880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.380237120000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.263221192506767,     0.151970826029006,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.303941653658091,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.141835486851316 ] # c*unit_cell:  lattice:  - [     3.799086200000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -1.899543090000000,     3.290105150000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.050421740000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.306049230000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.693950770000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.619762880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.380237120000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    11.397258600000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.698629270000001,     9.870315450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.100843480000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.153024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.653024615000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.346975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.846975385000000 ]    mass: 168.934210    reduced_to: 19  - 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: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.309881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.809881440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.190118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.690118560000000 ]    mass: 15.999400    reduced_to: 73born_effective_charge:- # 1 (Tm)  - [  3.592818970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.592818970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.504127450000000 ]- # 2 (Tm)  - [  3.592818970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.592818970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.504127450000000 ]- # 3 (Te)  - [ -2.046329620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.046329620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.357453740000000 ]- # 4 (O)  - [ -2.569654160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.569654160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.325400580000001 ]- # 5 (O)  - [ -2.569654160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.569654160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.325400580000001 ]dielectric_constant:  - [  7.578120610000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  7.578120620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.538167710000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1198306100000000,  0.0007545800000000, -0.0265643300000000 ]  - [   0.0195188700000000,  0.0032262500000000, -0.0285411900000000 ]  - [   0.0192709500000000, -0.0032213500000000, -0.0238273200000000 ]  - [   0.0001971100000000, -0.0078862800000000, -0.0277089200000000 ]  - [   0.0000917700000000,  0.0078921600000000, -0.0245994400000000 ]  - [   0.0022242600000000,  0.0000022100000000, -0.0261771500000000 ]  - [   0.0001485500000000, -0.0143799000000000, -0.0300891700000000 ]  - [   0.0022235500000000, -0.0000064600000000, -0.0261730500000000 ]  - [   0.0001411600000000,  0.0142953600000000, -0.0222683500000000 ]  - [  -0.0007207700000000,  0.0000021500000000, -0.0261930300000000 ]  - [   0.0003785300000000,  0.0000158000000000, -0.0266703600000000 ]  - [   0.0003818300000000, -0.0000101300000000, -0.0257052700000000 ]  - [  -0.0001818000000000, -0.0003142100000000, -0.0258375500000000 ]  - [  -0.0001831200000000,  0.0003087900000000, -0.0265363300000000 ]  - [   0.0003576700000000, -0.0000009800000000, -0.0261834100000000 ]  - [  -0.0001838200000000, -0.0003385800000000, -0.0263200600000000 ]  - [   0.0003575500000000, -0.0000021800000000, -0.0261866100000000 ]  - [  -0.0001805900000000,  0.0003373700000000, -0.0260515400000000 ]  - [   0.0010937500000000, -0.0025513800000000,  0.0452939500000000 ]  - [   0.0033381900000000, -0.0000057800000000,  0.0261886100000000 ]  - [   0.0011551500000000,  0.0025414100000000,  0.0072087100000000 ]  - [  -0.0032827800000000, -0.0000411400000000,  0.0261034900000000 ]  - [   0.0008834000000000,  0.0018902200000000,  0.0279457000000000 ]  - [   0.0008959400000000, -0.0018752200000000,  0.0244288300000000 ]  - [   0.0011731900000000, -0.0012568300000000,  0.0267599500000000 ]  - [   0.0011672300000000,  0.0012435200000000,  0.0256027900000000 ]  - 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