# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/371f67dc-4732-447a-88f8-97c243b20905/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 LiNd2HO3 / Immm (71) / materials id 24150](https://mdr.nims.go.jp/datasets/29440201-43d3-4342-bb6a-7c8ad5318145)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 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:  - [    -1.728511365000000,     1.829531875000000,     6.274027385000000 ] # a  - [     1.728511365000000,    -1.829531875000000,     6.274027385000000 ] # b  - [     1.728511365000000,     1.829531875000000,    -6.274027385000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.824493720000000,  0.824493720000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.175506280000000,  0.175506280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Nd # 6    coordinates: [  0.364138690000000,  0.364138690000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.635861310000000,  0.635861310000000,  0.000000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.273293953952018,     0.079693627285626 ] # a*  - [     0.289266249632093,     0.000000000000000,     0.079693627285626 ] # b*  - [     0.289266249632093,     0.273293953952018,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.457022730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.659063750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.548054770000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.324493720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.175506280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.824493720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.675506280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: Nd # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.364138690000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.135861310000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.864138690000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.635861310000000 ]    mass: 144.242000    reduced_to: 12supercell:  lattice:  - [    10.371068189999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.977191250000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.548054770000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.324493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.175506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.824493720000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.675506280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Nd # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.364138690000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.135861310000000 ]    mass: 144.242000    reduced_to: 100  - symbol: Nd # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.135861310000000 ]    mass: 144.242000    reduced_to: 100  - symbol: Nd # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.135861310000000 ]    mass: 144.242000    reduced_to: 100  - symbol: Nd # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.135861310000000 ]    mass: 144.242000    reduced_to: 100  - 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