# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2fd0150e-d807-49f9-90c8-100f5d077ea8/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 Ho2CF2 / P-3m1 (164) / materials id 9006](https://mdr.nims.go.jp/datasets/4ef45a8d-c8a7-4422-b164-8d0f50710cef)

## 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:  - [     3.603626910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.801813450000000,     3.120832450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.262960990000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700  - symbol: F  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.385901430000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.614098570000000 ]    mass: 18.998403  - symbol: Ho # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.213112720000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.786887280000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.277498205273420,     0.160213663060479,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.320427327010138,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.159668885307874 ] # c*unit_cell:  lattice:  - [     3.603626910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.801813450000000,     3.120832450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.262960990000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.385901430000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.614098570000000 ]    mass: 18.998403    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.213112720000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.786887280000000 ]    mass: 164.930320    reduced_to: 5supercell:  lattice:  - [    10.810880730000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.405440350000000,     9.362497350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.525921980000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.192950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.692950715000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.307049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.807049285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: Ho # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.106556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.606556360000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.393443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.893443640000000 ]    mass: 164.930320    reduced_to: 73born_effective_charge:- # 1 (C)  - [ -5.309918190000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -5.309918190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.872244430000000 ]- # 2 (F)  - [ -1.682672380000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.682672380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.071787120000000 ]- # 3 (F)  - [ -1.682672380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.682672380000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.071787120000000 ]- # 4 (Ho)  - [  4.337631480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.337631480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.007909340000000 ]- # 5 (Ho)  - [  4.337631480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.337631480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.007909340000001 ]dielectric_constant:  - [  9.915318030000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.915318030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.538164700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0947963300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0172059600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0171490000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004439000000000, -0.0096721900000000, -0.0023757700000000 ]  - [   0.0003983200000000,  0.0096761600000000,  0.0024042000000000 ]  - [   0.0019582600000000,  0.0000123000000000,  0.0000032200000000 ]  - [   0.0003983200000000, -0.0096761600000000, -0.0024042000000000 ]  - [   0.0019582600000000, -0.0000123000000000, -0.0000032200000000 ]  - [   0.0004439000000000,  0.0096721900000000,  0.0023757700000000 ]  - [  -0.0011187700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005583500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005644400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001958500000000, -0.0004367400000000, -0.0000000200000000 ]  - [  -0.0002006500000000,  0.0004403300000000, -0.0000049800000000 ]  - [   0.0004411800000000,  0.0000048800000000,  0.0000001400000000 ]  - [  -0.0002006500000000, -0.0004403300000000,  0.0000049800000000 ]  - [   0.0004411800000000, -0.0000048800000000, -0.0000001400000000 ]  - [  -0.0001958500000000,  0.0004367400000000,  0.0000000200000000 ]  - [   0.0020111100000000,  0.0031104000000000,  0.0044818300000000 ]  - [   0.0016456500000000,  0.0000035300000000, -0.0000159900000000 ]  - [   0.0020131000000000, -0.0030833500000000, -0.0044876900000000 ]  - [   0.0003127200000000, -0.0000195200000000, -0.0000266000000000 ]  - [   0.0001944100000000,  0.0008388300000000, -0.0000165000000000 ]  - [   0.0001983900000000, -0.0008346300000000, -0.0000258100000000 ]  - [   0.0056275300000000, -0.0030741600000000,  0.0018196000000000 ]  - [   0.0055799400000000,  0.0030352200000000, -0.0018332700000000 ]  - 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