# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1107dbf7-b378-4df1-aa30-35533709524d/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 LiGeBO4 / I-4 (82) / materials id 8873](https://mdr.nims.go.jp/datasets/55f53d1b-1117-4795-9bf7-a2896edf4b9e)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.253233935000000,     2.253233935000000,     3.445670260000000 ] # a  - [     2.253233935000000,    -2.253233935000000,     3.445670260000000 ] # b  - [     2.253233935000000,     2.253233935000000,    -3.445670260000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.304657690000000,  0.419728950000000,  0.459529200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.960199750000000,  0.845128490000000,  0.540470800000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.154871510000000,  0.695342310000000,  0.115071260000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.580271050000000,  0.039800250000000,  0.884928740000000 ]    mass: 15.999400  - symbol: Ge # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.221903279652141,     0.145109648420044 ] # a*  - [     0.221903279652141,     0.000000000000000,     0.145109648420044 ] # b*  - [     0.221903279652141,     0.221903279652141,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.506467870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.506467870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.891340520000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.787300230000000,  0.672228970000000,  0.632428720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.212699770000000,  0.327771030000000,  0.632428720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.827771030000000,  0.287300230000000,  0.867571280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.172228970000000,  0.712699770000000,  0.867571280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.287300230000000,  0.172228970000000,  0.132428720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 10    coordinates: [  0.712699770000000,  0.827771030000000,  0.132428720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 11    coordinates: [  0.327771030000000,  0.787300230000000,  0.367571280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.672228970000000,  0.212699770000000,  0.367571280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ge # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 13supercell:  lattice:  - [     9.012935740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.012935740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.782681040000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.393650115000000,  0.336114485000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.893650115000000,  0.336114485000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.393650115000000,  0.836114485000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.893650115000000,  0.836114485000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.393650115000000,  0.336114485000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.893650115000000,  0.336114485000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.393650115000000,  0.836114485000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.893650115000000,  0.836114485000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.106349885000000,  0.163885515000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.606349885000000,  0.163885515000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.106349885000000,  0.663885515000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.606349885000000,  0.663885515000000,  0.316214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.106349885000000,  0.163885515000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.606349885000000,  0.163885515000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.106349885000000,  0.663885515000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.606349885000000,  0.663885515000000,  0.816214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.413885515000000,  0.143650115000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.913885515000000,  0.143650115000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.413885515000000,  0.643650115000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.913885515000000,  0.643650115000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.413885515000000,  0.143650115000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.913885515000000,  0.143650115000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.413885515000000,  0.643650115000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.913885515000000,  0.643650115000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.086114485000000,  0.356349885000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.586114485000000,  0.356349885000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.086114485000000,  0.856349885000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.586114485000000,  0.856349885000000,  0.433785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.086114485000000,  0.356349885000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.586114485000000,  0.356349885000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.086114485000000,  0.856349885000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.586114485000000,  0.856349885000000,  0.933785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.143650115000000,  0.086114485000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.643650115000000,  0.086114485000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.143650115000000,  0.586114485000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 68    coordinates: [  0.643650115000000,  0.586114485000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 69    coordinates: [  0.143650115000000,  0.086114485000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.643650115000000,  0.086114485000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 71    coordinates: [  0.143650115000000,  0.586114485000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 72    coordinates: [  0.643650115000000,  0.586114485000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 73    coordinates: [  0.356349885000000,  0.413885515000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.856349885000000,  0.413885515000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 75    coordinates: [  0.356349885000000,  0.913885515000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 76    coordinates: [  0.856349885000000,  0.913885515000000,  0.066214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 77    coordinates: [  0.356349885000000,  0.413885515000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.856349885000000,  0.413885515000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 79    coordinates: [  0.356349885000000,  0.913885515000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 80    coordinates: [  0.856349885000000,  0.913885515000000,  0.566214360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 81    coordinates: [  0.163885515000000,  0.393650115000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.663885515000000,  0.393650115000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 83    coordinates: [  0.163885515000000,  0.893650115000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 84    coordinates: [  0.663885515000000,  0.893650115000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 85    coordinates: [  0.163885515000000,  0.393650115000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.663885515000000,  0.393650115000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 87    coordinates: [  0.163885515000000,  0.893650115000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 88    coordinates: [  0.663885515000000,  0.893650115000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 89    coordinates: [  0.336114485000000,  0.106349885000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.836114485000000,  0.106349885000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 91    coordinates: [  0.336114485000000,  0.606349885000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 92    coordinates: [  0.836114485000000,  0.606349885000000,  0.183785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 93    coordinates: [  0.336114485000000,  0.106349885000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 94    coordinates: [  0.836114485000000,  0.106349885000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 95    coordinates: [  0.336114485000000,  0.606349885000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 96    coordinates: [  0.836114485000000,  0.606349885000000,  0.683785640000000 ]    mass: 15.999400    reduced_to: 57  - symbol: Ge # 97    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 98    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 99    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 100    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97born_effective_charge:- # 1 (Li)  - [  1.128608640000000,  0.010794500000000, -0.000000000000000 ]  - [ -0.010794500000000,  1.128608640000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.002015880000000 ]- # 2 (B)  - [  2.403703130000000, -0.705010920000000,  0.000000000000000 ]  - [  0.705010920000000,  2.403703130000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.522998020000000 ]- # 3 (O)  - [ -1.996866810000000,  0.181106000000000, -0.661660650000000 ]  - [ -0.030808770000000, -1.413198210000000,  0.198350800000000 ]  - [ -0.669362850000000,  0.235603420000000, -1.724630030000000 ]- # 4 (O)  - [ -1.996866810000000,  0.181106000000000,  0.661660650000000 ]  - [ -0.030808770000000, -1.413198210000000, -0.198350800000000 ]  - [  0.669362850000000, -0.235603420000000, -1.724630030000000 ]- # 5 (O)  - [ -1.413198210000000,  0.030808770000000,  0.198350800000000 ]  - 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