# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bc899e7-bac6-4816-9b8c-87d5ec18597f/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 LaH3 / I4/mmm (139) / materials id 973064](https://mdr.nims.go.jp/datasets/11199bdc-7077-483e-8f99-a900f3a401d8)

## 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,   2 ]primitive_cell:  lattice:  - [    -1.914683580000000,     1.914683580000000,     2.796582985000000 ] # a  - [     1.914683580000000,    -1.914683580000000,     2.796582985000000 ] # b  - [     1.914683580000000,     1.914683580000000,    -2.796582985000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: H  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.261139754486222,     0.178789616715057 ] # a*  - [     0.261139754486222,     0.000000000000000,     0.178789616715057 ] # b*  - [     0.261139754486222,     0.261139754486222,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.829367160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.829367160000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.593165970000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5supercell:  lattice:  - [    11.488101479999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.488101479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.186331940000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: H  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.125000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 37  - 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symbol: H  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.625000000000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.375000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.375000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.375000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 37  - 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