# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffaf10af-aca7-4e3a-9b29-c4971d78efbf/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 LiBeH3 / C2/c (15) / materials id 977298](https://mdr.nims.go.jp/datasets/21efd575-72de-498f-ad19-3b4171fc7b06)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.304855345000000,    -3.972149220000000,     0.007349505000000 ] # a  - [     4.304855345000000,     3.972149220000000,     0.007349505000000 ] # b  - [    -1.517662190000000,     0.000000000000000,     4.386870740000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.099450300000000,  0.900549700000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.291633520000000,  0.708366480000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.708366480000000,  0.291633520000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.900549700000000,  0.099450300000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Be # 5    coordinates: [  0.628125170000000,  0.802385570000000,  0.240069910000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.802385570000000,  0.628125170000000,  0.740069910000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.197614430000000,  0.371874830000000,  0.259930090000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.371874830000000,  0.197614430000000,  0.759930090000000 ]    mass: 9.012182  - symbol: H  # 9    coordinates: [  0.794938860000000,  0.982929780000000,  0.339628180000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.393352950000000,  0.884697910000000,  0.157643300000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.982929780000000,  0.794938860000000,  0.839628180000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.627683420000000,  0.655135860000000,  0.459608240000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.655135860000000,  0.627683420000000,  0.959608240000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.115302090000000,  0.606647050000000,  0.342356700000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.884697910000000,  0.393352950000000,  0.657643300000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.344864140000000,  0.372316580000000,  0.040391760000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.372316580000000,  0.344864140000000,  0.540391760000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.017070220000000,  0.205061140000000,  0.160371820000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.606647050000000,  0.115302090000000,  0.842356700000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.205061140000000,  0.017070220000000,  0.660371820000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.116079360710218,    -0.125876439254213,     0.040158296706337 ] # a*  - [     0.116079360710218,     0.125876439254213,     0.040158296706337 ] # b*  - [    -0.000388945055599,     0.000000000000000,     0.227818363482287 ] # c*unit_cell:  lattice:  - [     8.609710690000000,     0.000000000000000,     0.014699010000000 ] # a  - [     0.000000000000000,     7.944298440000000,     0.000000000000000 ] # b  - [    -1.517662190000000,     0.000000000000000,     4.386870740000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.400549700000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.208366480000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.791633520000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.599450300000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.900549700000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.708366480000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.291633520000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.099450300000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Be # 9    coordinates: [  0.715255370000000,  0.087130200000000,  0.240069910000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.715255370000000,  0.912869800000000,  0.740069910000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.284744630000000,  0.087130200000000,  0.259930090000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.284744630000000,  0.912869800000000,  0.759930090000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.215255370000000,  0.587130200000000,  0.240069910000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.215255370000000,  0.412869800000000,  0.740069910000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 15    coordinates: [  0.784744630000000,  0.587130200000000,  0.259930090000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 16    coordinates: [  0.784744630000000,  0.412869800000000,  0.759930090000000 ]    mass: 9.012182    reduced_to: 12  - symbol: H  # 17    coordinates: [  0.888934320000000,  0.093995460000000,  0.339628180000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.639025430000000,  0.245672480000000,  0.157643300000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.888934320000000,  0.906004540000000,  0.839628180000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.641409640000000,  0.013726220000000,  0.459608240000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.641409640000000,  0.986273780000000,  0.959608240000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.360974570000000,  0.245672480000000,  0.342356700000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.639025430000000,  0.754327520000000,  0.657643300000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.358590360000000,  0.013726220000000,  0.040391760000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.358590360000000,  0.986273780000000,  0.540391760000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.111065680000000,  0.093995460000000,  0.160371820000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.360974570000000,  0.754327520000000,  0.842356700000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.111065680000000,  0.906004540000000,  0.660371820000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.388934320000000,  0.593995460000000,  0.339628180000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.139025430000000,  0.745672480000000,  0.157643300000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.388934320000000,  0.406004540000000,  0.839628180000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.141409640000000,  0.513726220000000,  0.459608240000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.141409640000000,  0.486273780000000,  0.959608240000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.860974570000000,  0.745672480000000,  0.342356700000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.139025430000000,  0.254327520000000,  0.657643300000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.858590360000000,  0.513726220000000,  0.040391760000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.858590360000000,  0.486273780000000,  0.540391760000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 38    coordinates: [  0.611065680000000,  0.593995460000000,  0.160371820000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 39    coordinates: [  0.860974570000000,  0.254327520000000,  0.842356700000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 40    coordinates: [  0.611065680000000,  0.406004540000000,  0.660371820000000 ]    mass: 1.007940    reduced_to: 28supercell:  lattice:  - [     8.609710690000000,     0.000000000000000,     0.014699010000000 ] # a  - [     0.000000000000000,     7.944298440000000,     0.000000000000000 ] # b  - [    -3.035324380000000,     0.000000000000000,     8.773741480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.400549700000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.400549700000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.208366480000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.208366480000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.791633520000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.791633520000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.599450300000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.599450300000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.900549700000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.900549700000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.708366480000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.708366480000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.291633520000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.291633520000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.099450300000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.099450300000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Be # 17    coordinates: [  0.715255370000000,  0.087130200000000,  0.120034955000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.715255370000000,  0.087130200000000,  0.620034955000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 19    coordinates: [  0.715255370000000,  0.912869800000000,  0.370034955000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 20    coordinates: [  0.715255370000000,  0.912869800000000,  0.870034955000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 21    coordinates: [  0.284744630000000,  0.087130200000000,  0.129965045000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.284744630000000,  0.087130200000000,  0.629965045000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 23    coordinates: [  0.284744630000000,  0.912869800000000,  0.379965045000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 24    coordinates: [  0.284744630000000,  0.912869800000000,  0.879965045000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 25    coordinates: [  0.215255370000000,  0.587130200000000,  0.120034955000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 26    coordinates: [  0.215255370000000,  0.587130200000000,  0.620034955000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 27    coordinates: [  0.215255370000000,  0.412869800000000,  0.370034955000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 28    coordinates: [  0.215255370000000,  0.412869800000000,  0.870034955000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 29    coordinates: [  0.784744630000000,  0.587130200000000,  0.129965045000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 30    coordinates: [  0.784744630000000,  0.587130200000000,  0.629965045000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 31    coordinates: [  0.784744630000000,  0.412869800000000,  0.379965045000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 32    coordinates: [  0.784744630000000,  0.412869800000000,  0.879965045000000 ]    mass: 9.012182    reduced_to: 23  - symbol: H  # 33    coordinates: [  0.888934320000000,  0.093995460000000,  0.169814090000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.888934320000000,  0.093995460000000,  0.669814090000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.639025430000000,  0.245672480000000,  0.078821650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.639025430000000,  0.245672480000000,  0.578821650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.888934320000000,  0.906004540000000,  0.419814090000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.888934320000000,  0.906004540000000,  0.919814090000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.641409640000000,  0.013726220000000,  0.229804120000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.641409640000000,  0.013726220000000,  0.729804120000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.641409640000000,  0.986273780000000,  0.479804120000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.641409640000000,  0.986273780000000,  0.979804120000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.360974570000000,  0.245672480000000,  0.171178350000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.360974570000000,  0.245672480000000,  0.671178350000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.639025430000000,  0.754327520000000,  0.328821650000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.639025430000000,  0.754327520000000,  0.828821650000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.358590360000000,  0.013726220000000,  0.020195880000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.358590360000000,  0.013726220000000,  0.520195880000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 49    coordinates: [  0.358590360000000,  0.986273780000000,  0.270195880000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.358590360000000,  0.986273780000000,  0.770195880000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.111065680000000,  0.093995460000000,  0.080185910000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.111065680000000,  0.093995460000000,  0.580185910000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 53    coordinates: [  0.360974570000000,  0.754327520000000,  0.421178350000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.360974570000000,  0.754327520000000,  0.921178350000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 55    coordinates: [  0.111065680000000,  0.906004540000000,  0.330185910000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.111065680000000,  0.906004540000000,  0.830185910000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.388934320000000,  0.593995460000000,  0.169814090000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 58    coordinates: [  0.388934320000000,  0.593995460000000,  0.669814090000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 59    coordinates: [  0.139025430000000,  0.745672480000000,  0.078821650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 60    coordinates: [  0.139025430000000,  0.745672480000000,  0.578821650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 61    coordinates: [  0.388934320000000,  0.406004540000000,  0.419814090000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 62    coordinates: [  0.388934320000000,  0.406004540000000,  0.919814090000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 63    coordinates: [  0.141409640000000,  0.513726220000000,  0.229804120000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 64    coordinates: [  0.141409640000000,  0.513726220000000,  0.729804120000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 65    coordinates: [  0.141409640000000,  0.486273780000000,  0.479804120000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 66    coordinates: [  0.141409640000000,  0.486273780000000,  0.979804120000000 ]    mass: 1.007940    reduced_to: 41  - 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symbol: H  # 75    coordinates: [  0.611065680000000,  0.593995460000000,  0.080185910000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 76    coordinates: [  0.611065680000000,  0.593995460000000,  0.580185910000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 77    coordinates: [  0.860974570000000,  0.254327520000000,  0.421178350000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 78    coordinates: [  0.860974570000000,  0.254327520000000,  0.921178350000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 79    coordinates: [  0.611065680000000,  0.406004540000000,  0.330185910000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 80    coordinates: [  0.611065680000000,  0.406004540000000,  0.830185910000000 ]    mass: 1.007940    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099999854263576,  0.0000000000000000,  0.0000170725696919 ]  forces:  - [  -0.0268004200000000, -0.0000810700000000,  0.0022264900000000 ]  - [  -0.0004269900000000, -0.0001759800000000, -0.0005832000000000 ]  - 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