# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6b652e9-33d9-4399-a781-a4c383b9e87e/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 Be2C / Fm-3m (225) / materials id 1569](https://mdr.nims.go.jp/datasets/03d4610d-6d03-4769-ac36-8723f184d0ae)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.157801845000000,     2.157801845000000 ] # a  - [     2.157801845000000,     0.000000000000000,     2.157801845000000 ] # b  - [     2.157801845000000,     2.157801845000000,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700  reciprocal_lattice: # without 2pi  - [    -0.231717291909165,     0.231717291909165,     0.231717291909165 ] # a*  - [     0.231717291909165,    -0.231717291909165,     0.231717291909165 ] # b*  - [     0.231717291909165,     0.231717291909165,    -0.231717291909165 ] # c*unit_cell:  lattice:  - [     4.315603690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.315603690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.315603690000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 9supercell:  lattice:  - [     8.631207379999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.631207379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.631207379999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: C  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 65born_effective_charge:- # 1 (Be)  - [  1.524000860000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.524000860000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.524000860000000 ]- # 2 (Be)  - [  1.524000860000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.524000860000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.524000860000000 ]- # 3 (C)  - [ -3.048001730000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.048001730000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.048001730000000 ]dielectric_constant:  - [  7.009509030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.009509030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.009509030000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1326274500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022345400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002873400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005383400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002873400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005383400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0029170000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005906800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003912600000000,  0.0006566500000000,  0.0006566500000000 ]  - [   0.0042146500000000,  0.0000225200000000,  0.0000225200000000 ]  - [   0.0041929300000000,  0.0000099800000000, -0.0000099800000000 ]  - [  -0.0003913300000000,  0.0006591100000000, -0.0006591100000000 ]  - [   0.0041929300000000, -0.0000099800000000,  0.0000099800000000 ]  - [  -0.0003913300000000, -0.0006591100000000,  0.0006591100000000 ]  - [  -0.0003912600000000, -0.0006566500000000, -0.0006566500000000 ]  - [   0.0042146500000000, -0.0000225200000000, -0.0000225200000000 ]  - [  -0.0049686000000000, -0.0013101000000000, -0.0013101000000000 ]  - [   0.0008280400000000,  0.0005274000000000,  0.0005274000000000 ]  - [  -0.0049552100000000, -0.0013210900000000,  0.0013210900000000 ]  - [   0.0008351600000000,  0.0005288800000000, -0.0005288800000000 ]  - [  -0.0049552100000000,  0.0013210900000000, -0.0013210900000000 ]  - [   0.0008351600000000, -0.0005288800000000,  0.0005288800000000 ]  - [  -0.0049686000000000,  0.0013101000000000,  0.0013101000000000 ]  - [   0.0008280400000000, -0.0005274000000000, -0.0005274000000000 ]  - [   0.0352957200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0364237200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000374400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000400800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000374400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000400800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011581400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011601900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0041227100000000,  0.0013190700000000,  0.0044924000000000 ]  - [   0.0041294500000000,  0.0013088100000000, -0.0045046200000000 ]  - [   0.0004129000000000, -0.0005273800000000, -0.0005311800000000 ]  - [   0.0004164900000000, -0.0005254400000000,  0.0005335100000000 ]  - [   0.0041227100000000, -0.0013190700000000, -0.0044924000000000 ]  - [   0.0041294500000000, -0.0013088100000000,  0.0045046200000000 ]  - 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