# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c0c277d-fea5-4b20-9db0-d2ba328fb94f/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 Li6MoN4 / P4_2/nmc (137) / materials id 8804](https://mdr.nims.go.jp/datasets/909cc72a-99ab-41ce-80c8-542623b46696)

## 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: "P4_2/nmc"  number: 137  Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.605016480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.605016480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.867139620000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286607120000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.213392880000000,  0.786607120000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.786607120000000,  0.213392880000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.713392880000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.213392880000000,  0.213392880000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.286607120000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.713392880000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.786607120000000,  0.786607120000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.420043010000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.920043010000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.579956990000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.079956990000000 ]    mass: 6.941000  - symbol: N  # 13    coordinates: [  0.257998050000000,  0.500000000000000,  0.698292010000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.742001950000000,  0.500000000000000,  0.698292010000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.242001950000000,  0.198292010000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.757998050000000,  0.198292010000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.257998050000000,  0.301707990000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.242001950000000,  0.000000000000000,  0.801707990000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.757998050000000,  0.000000000000000,  0.801707990000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.742001950000000,  0.301707990000000 ]    mass: 14.006700  - symbol: Mo # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000  - symbol: Mo # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 95.960000  reciprocal_lattice: # without 2pi  - [     0.151400076446138,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.151400076446138,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.205459485051715 ] # c*unit_cell:  lattice:  - [     6.605016480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.605016480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.867139620000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286607120000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.213392880000000,  0.786607120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.786607120000000,  0.213392880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.713392880000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.213392880000000,  0.213392880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.286607120000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.713392880000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.786607120000000,  0.786607120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.420043010000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.920043010000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.579956990000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.079956990000000 ]    mass: 6.941000    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.257998050000000,  0.500000000000000,  0.698292010000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.742001950000000,  0.500000000000000,  0.698292010000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.242001950000000,  0.198292010000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.757998050000000,  0.198292010000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.257998050000000,  0.301707990000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.242001950000000,  0.000000000000000,  0.801707990000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.757998050000000,  0.000000000000000,  0.801707990000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.742001950000000,  0.301707990000000 ]    mass: 14.006700    reduced_to: 20  - symbol: Mo # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 95.960000    reduced_to: 22supercell:  lattice:  - [     6.605016480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.605016480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.734279239999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286607120000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.286607120000000,  0.286607120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.213392880000000,  0.786607120000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.213392880000000,  0.786607120000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.786607120000000,  0.213392880000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.786607120000000,  0.213392880000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.713392880000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713392880000000,  0.713392880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.213392880000000,  0.213392880000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.213392880000000,  0.213392880000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.286607120000000,  0.713392880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.286607120000000,  0.713392880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.713392880000000,  0.286607120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.713392880000000,  0.286607120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.786607120000000,  0.786607120000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.786607120000000,  0.786607120000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.210021505000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.710021505000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.460021505000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.960021505000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.289978495000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.789978495000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.039978495000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.539978495000000 ]    mass: 6.941000    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.257998050000000,  0.500000000000000,  0.349146005000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.257998050000000,  0.500000000000000,  0.849146005000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.742001950000000,  0.500000000000000,  0.349146005000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.742001950000000,  0.500000000000000,  0.849146005000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 29    coordinates: [  0.000000000000000,  0.242001950000000,  0.099146005000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.242001950000000,  0.599146005000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.757998050000000,  0.099146005000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.000000000000000,  0.757998050000000,  0.599146005000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 33    coordinates: [  0.500000000000000,  0.257998050000000,  0.150853995000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.500000000000000,  0.257998050000000,  0.650853995000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.242001950000000,  0.000000000000000,  0.400853995000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.242001950000000,  0.000000000000000,  0.900853995000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.757998050000000,  0.000000000000000,  0.400853995000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.757998050000000,  0.000000000000000,  0.900853995000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.500000000000000,  0.742001950000000,  0.150853995000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.500000000000000,  0.742001950000000,  0.650853995000000 ]    mass: 14.006700    reduced_to: 39  - symbol: Mo # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000    reduced_to: 41  - symbol: Mo # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 95.960000    reduced_to: 41  - symbol: Mo # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 95.960000    reduced_to: 43  - symbol: Mo # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 95.960000    reduced_to: 43born_effective_charge:- # 1 (Li)  - [  0.852089050000000,  0.439466130000000, -0.010352350000000 ]  - [  0.439466130000000,  0.852089050000000,  0.010352350000000 ]  - [  0.241718900000000, -0.241718900000000,  0.939512280000000 ]- # 2 (Li)  - [  0.852089050000000, -0.439466130000000, -0.010352350000000 ]  - [ -0.439466130000000,  0.852089050000000, -0.010352350000000 ]  - [  0.241718900000000,  0.241718900000000,  0.939512280000000 ]- # 3 (Li)  - [  0.852089050000000, -0.439466130000000,  0.010352350000000 ]  - [ -0.439466130000000,  0.852089050000000,  0.010352350000000 ]  - [ -0.241718900000000, -0.241718900000000,  0.939512280000000 ]- # 4 (Li)  - [  0.852089050000000,  0.439466130000000,  0.010352350000000 ]  - [  0.439466130000000,  0.852089050000000, -0.010352350000000 ]  - [ -0.241718900000000,  0.241718900000000,  0.939512280000000 ]- # 5 (Li)  - [  0.852089050000000,  0.439466130000000, -0.010352350000000 ]  - [  0.439466130000000,  0.852089050000000,  0.010352350000000 ]  - [  0.241718900000000, -0.241718900000000,  0.939512280000000 ]- # 6 (Li)  - [  0.852089050000000, -0.439466130000000, -0.010352350000000 ]  - [ -0.439466130000000,  0.852089050000000, -0.010352350000000 ]  - [  0.241718900000000,  0.241718900000000,  0.939512280000000 ]- # 7 (Li)  - [  0.852089050000000, -0.439466130000000,  0.010352350000000 ]  - [ -0.439466130000000,  0.852089050000000,  0.010352350000000 ]  - [ -0.241718900000000, -0.241718900000000,  0.939512280000000 ]- # 8 (Li)  - [  0.852089050000000,  0.439466130000000,  0.010352350000000 ]  - [  0.439466130000000,  0.852089050000000, -0.010352350000000 ]  - [ -0.241718900000000,  0.241718900000000,  0.939512280000000 ]- # 9 (Li)  - [  1.360261510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.361496690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.888791850000000 ]- # 10 (Li)  - [  1.361496690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.360261510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.888791850000000 ]- # 11 (Li)  - [  1.361496690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.360261510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.888791850000000 ]- # 12 (Li)  - [  1.360261510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.361496690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.888791850000000 ]- # 13 (N)  - [ -3.278303840000000,  0.000000000000000,  1.111888920000000 ]  - [  0.000000000000000, -1.537352100000000,  0.000000000000000 ]  - [  0.739756810000000,  0.000000000000000, -1.896612710000000 ]- # 14 (N)  - [ -3.278303840000000,  0.000000000000000, -1.111888920000000 ]  - [  0.000000000000000, -1.537352100000000,  0.000000000000000 ]  - [ -0.739756810000000,  0.000000000000000, -1.896612710000000 ]- # 15 (N)  - [ -1.537352100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.278303840000000, -1.111888920000000 ]  - [  0.000000000000000, -0.739756810000000, -1.896612710000000 ]- # 16 (N)  - [ -1.537352100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.278303840000000,  1.111888920000000 ]  - [  0.000000000000000,  0.739756810000000, -1.896612710000000 ]- # 17 (N)  - [ -1.537352100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.278303840000000, -1.111888920000000 ]  - [  0.000000000000000, -0.739756810000000, -1.896612710000000 ]- # 18 (N)  - [ -3.278303840000000,  0.000000000000000,  1.111888920000000 ]  - [  0.000000000000000, -1.537352100000000,  0.000000000000000 ]  - [  0.739756810000000,  0.000000000000000, -1.896612710000000 ]- # 19 (N)  - [ -3.278303840000000,  0.000000000000000, -1.111888920000000 ]  - [  0.000000000000000, -1.537352100000000,  0.000000000000000 ]  - [ -0.739756810000000,  0.000000000000000, -1.896612710000000 ]- # 20 (N)  - [ -1.537352100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.278303840000000,  1.111888920000000 ]  - [  0.000000000000000,  0.739756810000000, -1.896612710000000 ]- # 21 (Mo)  - [  3.501197500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.501197500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.050818010000000 ]- # 22 (Mo)  - [  3.501197500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.501197500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.050818010000000 ]dielectric_constant:  - [  5.438212770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.438212770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.547703880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0510679700000000,  0.0028044600000000, -0.0102853000000000 ]  - [   0.0000517200000000, -0.0001445000000000,  0.0003882400000000 ]  - [  -0.0008612000000000,  0.0002757200000000, -0.0004380400000000 ]  - [   0.0002963600000000,  0.0004381900000000,  0.0005880100000000 ]  - [   0.0010213500000000, -0.0004413900000000, -0.0002975100000000 ]  - [   0.0001556700000000, -0.0002767100000000,  0.0002643200000000 ]  - [   0.0008905800000000,  0.0004478800000000, -0.0002434600000000 ]  - [  -0.0000956200000000,  0.0001038800000000,  0.0002807700000000 ]  - [  -0.0018484200000000, -0.0000131500000000, -0.0024648200000000 ]  - [  -0.0010844900000000, -0.0000120400000000,  0.0024795700000000 ]  - [  -0.0016524300000000,  0.0005786500000000, -0.0006025100000000 ]  - [   0.0000932100000000,  0.0001222100000000,  0.0003018000000000 ]  - [   0.0071204700000000, -0.0005937700000000,  0.0004454000000000 ]  - [  -0.0000503200000000, -0.0001158600000000,  0.0003530700000000 ]  - [   0.0008649100000000,  0.0003315900000000, -0.0004203200000000 ]  - [  -0.0000997900000000,  0.0003328100000000,  0.0002122300000000 ]  - [   0.0006123200000000, -0.0006178400000000, -0.0017822000000000 ]  - 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