# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f96f7b0-446b-4a58-962d-bc83e518e1f9/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 Li4TaN3 / Ibca (73) / materials id 30129](https://mdr.nims.go.jp/datasets/22270b27-2940-4092-a6d5-ed2cf8d84402)

## 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: "Ibca"  number: 73  Hall_symbol: "-I 2b 2c"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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.438251615000000,     7.016350820000000,     4.823751165000000 ] # a  - [     2.438251615000000,    -7.016350820000000,     4.823751165000000 ] # b  - [     2.438251615000000,     7.016350820000000,    -4.823751165000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.669554150000000,  0.750000000000000,  0.419554150000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.830445850000000,  0.250000000000000,  0.080445850000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.330445850000000,  0.250000000000000,  0.580445850000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.169554150000000,  0.750000000000000,  0.919554150000000 ]    mass: 180.947880  - symbol: N  # 5    coordinates: [  0.867503820000000,  0.117503820000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.632496180000000,  0.382496180000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.132496180000000,  0.882496180000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.367503820000000,  0.617503820000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.460299710000000,  0.806268480000000,  0.517832830000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.039700290000000,  0.557533120000000,  0.345968770000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.788435650000000,  0.942466880000000,  0.982167170000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.711564350000000,  0.693731520000000,  0.154031230000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.539700290000000,  0.193731520000000,  0.482167170000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.960299710000000,  0.442466880000000,  0.654031230000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.211564350000000,  0.057533120000000,  0.017832830000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.288435650000000,  0.306268480000000,  0.845968770000000 ]    mass: 14.006700  - symbol: Li # 17    coordinates: [  0.880014320000000,  0.491217880000000,  0.941236880000000 ]    mass: 6.941000  - symbol: Li # 18    coordinates: [  0.619985680000000,  0.561222560000000,  0.611203560000000 ]    mass: 6.941000  - symbol: Li # 19    coordinates: [  0.049981000000000,  0.938777440000000,  0.558763120000000 ]    mass: 6.941000  - symbol: Li # 20    coordinates: [  0.450019000000000,  0.008782120000000,  0.888796440000000 ]    mass: 6.941000  - symbol: Li # 21    coordinates: [  0.119985680000000,  0.508782120000000,  0.058763120000000 ]    mass: 6.941000  - symbol: Li # 22    coordinates: [  0.380014320000000,  0.438777440000000,  0.388796440000000 ]    mass: 6.941000  - symbol: Li # 23    coordinates: [  0.950019000000000,  0.061222560000000,  0.441236880000000 ]    mass: 6.941000  - symbol: Li # 24    coordinates: [  0.549981000000000,  0.991217880000000,  0.111203560000000 ]    mass: 6.941000  - symbol: Li # 25    coordinates: [  0.475178570000000,  0.750000000000000,  0.225178570000000 ]    mass: 6.941000  - symbol: Li # 26    coordinates: [  0.024821430000000,  0.250000000000000,  0.274821430000000 ]    mass: 6.941000  - symbol: Li # 27    coordinates: [  0.524821430000000,  0.250000000000000,  0.774821430000000 ]    mass: 6.941000  - symbol: Li # 28    coordinates: [  0.975178570000000,  0.750000000000000,  0.725178570000000 ]    mass: 6.941000  - symbol: Li # 29    coordinates: [  0.250000000000000,  0.907299090000000,  0.657299090000000 ]    mass: 6.941000  - symbol: Li # 30    coordinates: [  0.750000000000000,  0.592700910000000,  0.842700910000000 ]    mass: 6.941000  - symbol: Li # 31    coordinates: [  0.750000000000000,  0.092700910000000,  0.342700910000000 ]    mass: 6.941000  - symbol: Li # 32    coordinates: [  0.250000000000000,  0.407299090000000,  0.157299090000000 ]    mass: 6.941000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.071262115140360,     0.103653771286521 ] # a*  - [     0.205064972344948,     0.000000000000000,     0.103653771286521 ] # b*  - [     0.205064972344948,     0.071262115140360,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.876503230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.032701640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.647502330000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.250000000000000,  0.169554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.750000000000000,  0.330445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.250000000000000,  0.330445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.750000000000000,  0.169554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.750000000000000,  0.669554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 6    coordinates: [  0.250000000000000,  0.830445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 7    coordinates: [  0.750000000000000,  0.830445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 8    coordinates: [  0.250000000000000,  0.669554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: N  # 9    coordinates: [  0.500000000000000,  0.250000000000000,  0.617503820000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.000000000000000,  0.250000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.250000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.500000000000000,  0.250000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.931900800000000,  0.585932030000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.931900800000000,  0.414067970000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.068099200000000,  0.914067970000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.068099200000000,  0.085932030000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.568099200000000,  0.914067970000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.568099200000000,  0.085932030000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.431900800000000,  0.585932030000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.431900800000000,  0.414067970000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.000000000000000,  0.750000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.750000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.500000000000000,  0.750000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.000000000000000,  0.750000000000000,  0.617503820000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 25    coordinates: [  0.431900800000000,  0.085932030000000,  0.374367680000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 26    coordinates: [  0.431900800000000,  0.914067970000000,  0.125632320000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 27    coordinates: [  0.568099200000000,  0.414067970000000,  0.374367680000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 28    coordinates: [  0.568099200000000,  0.585932030000000,  0.125632320000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.068099200000000,  0.414067970000000,  0.125632320000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.068099200000000,  0.585932030000000,  0.374367680000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.931900800000000,  0.085932030000000,  0.125632320000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.931900800000000,  0.914067970000000,  0.374367680000000 ]    mass: 14.006700    reduced_to: 20  - symbol: Li # 33    coordinates: [  0.776220220000000,  0.165016660000000,  0.714997660000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.776220220000000,  0.834983340000000,  0.785002340000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.223779780000000,  0.334983340000000,  0.714997660000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 36    coordinates: [  0.223779780000000,  0.665016660000000,  0.785002340000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 37    coordinates: [  0.723779780000000,  0.334983340000000,  0.785002340000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.723779780000000,  0.665016660000000,  0.714997660000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 39    coordinates: [  0.276220220000000,  0.165016660000000,  0.785002340000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 40    coordinates: [  0.276220220000000,  0.834983340000000,  0.714997660000000 ]    mass: 6.941000    reduced_to: 40  - symbol: Li # 41    coordinates: [  0.750000000000000,  0.475178570000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.250000000000000,  0.024821430000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 42  - symbol: Li # 43    coordinates: [  0.750000000000000,  0.024821430000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 43  - symbol: Li # 44    coordinates: [  0.250000000000000,  0.475178570000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 44  - symbol: Li # 45    coordinates: [  0.157299090000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 46    coordinates: [  0.842700910000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 46  - symbol: Li # 47    coordinates: [  0.342700910000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 47  - symbol: Li # 48    coordinates: [  0.657299090000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 48  - symbol: Li # 49    coordinates: [  0.276220220000000,  0.665016660000000,  0.214997660000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 50    coordinates: [  0.276220220000000,  0.334983340000000,  0.285002340000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 51    coordinates: [  0.723779780000000,  0.834983340000000,  0.214997660000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 52    coordinates: [  0.723779780000000,  0.165016660000000,  0.285002340000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 53    coordinates: [  0.223779780000000,  0.834983340000000,  0.285002340000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 54    coordinates: [  0.223779780000000,  0.165016660000000,  0.214997660000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 55    coordinates: [  0.776220220000000,  0.665016660000000,  0.285002340000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 56    coordinates: [  0.776220220000000,  0.334983340000000,  0.214997660000000 ]    mass: 6.941000    reduced_to: 40  - symbol: Li # 57    coordinates: [  0.250000000000000,  0.975178570000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 58    coordinates: [  0.750000000000000,  0.524821430000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 42  - symbol: Li # 59    coordinates: [  0.250000000000000,  0.524821430000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 43  - symbol: Li # 60    coordinates: [  0.750000000000000,  0.975178570000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 44  - symbol: Li # 61    coordinates: [  0.657299090000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 62    coordinates: [  0.342700910000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 46  - symbol: Li # 63    coordinates: [  0.842700910000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 47  - symbol: Li # 64    coordinates: [  0.157299090000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 48supercell:  lattice:  - [     9.753006460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.032701640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.647502330000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.125000000000000,  0.169554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.625000000000000,  0.169554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 3    coordinates: [  0.375000000000000,  0.330445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.875000000000000,  0.330445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 5    coordinates: [  0.125000000000000,  0.330445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.625000000000000,  0.330445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 7    coordinates: [  0.375000000000000,  0.169554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.875000000000000,  0.169554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.375000000000000,  0.669554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 10    coordinates: [  0.875000000000000,  0.669554150000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 11    coordinates: [  0.125000000000000,  0.830445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 12    coordinates: [  0.625000000000000,  0.830445850000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 13    coordinates: [  0.375000000000000,  0.830445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 14    coordinates: [  0.875000000000000,  0.830445850000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 15    coordinates: [  0.125000000000000,  0.669554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 16    coordinates: [  0.625000000000000,  0.669554150000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: N  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.617503820000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.617503820000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.465950400000000,  0.585932030000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.965950400000000,  0.585932030000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.465950400000000,  0.414067970000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.965950400000000,  0.414067970000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 29    coordinates: [  0.034049600000000,  0.914067970000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.534049600000000,  0.914067970000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 31    coordinates: [  0.034049600000000,  0.085932030000000,  0.625632320000000 ]    mass: 14.006700    reduced_to: 31  - 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symbol: N  # 40    coordinates: [  0.715950400000000,  0.414067970000000,  0.874367680000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.750000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 42    coordinates: [  0.500000000000000,  0.750000000000000,  0.117503820000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.882496180000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.382496180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.617503820000000 ]    mass: 14.006700    reduced_to: 23  - 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