# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffea8b0f-3580-4d3e-992d-f6e830a199d9/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 Li7VN4 / Pa-3 (205) / materials id 4604](https://mdr.nims.go.jp/datasets/ca5f1ffe-abb0-4e1e-9637-145785344672) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.488195740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.488195740000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.619944770000000, 0.896065550000000, 0.635585520000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.896065550000000, 0.635585520000000, 0.619944770000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.635585520000000, 0.619944770000000, 0.896065550000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.135585520000000, 0.619944770000000, 0.603934450000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.635585520000000, 0.880055230000000, 0.396065550000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.864414480000000, 0.119944770000000, 0.896065550000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.880055230000000, 0.396065550000000, 0.635585520000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.896065550000000, 0.864414480000000, 0.119944770000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.396065550000000, 0.635585520000000, 0.880055230000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.619944770000000, 0.603934450000000, 0.135585520000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.603934450000000, 0.135585520000000, 0.619944770000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.119944770000000, 0.896065550000000, 0.864414480000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.380055230000000, 0.103934450000000, 0.364414480000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.103934450000000, 0.364414480000000, 0.380055230000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.869300220000000, 0.630318850000000, 0.115780660000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.364414480000000, 0.380055230000000, 0.103934450000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.130318850000000, 0.115780660000000, 0.630699780000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.369681150000000, 0.884219340000000, 0.130699780000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.115780660000000, 0.630699780000000, 0.130318850000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.130699780000000, 0.369681150000000, 0.884219340000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.630699780000000, 0.130318850000000, 0.115780660000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.384219340000000, 0.369300220000000, 0.630318850000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.369300220000000, 0.630318850000000, 0.384219340000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.884219340000000, 0.130699780000000, 0.369681150000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.615780660000000, 0.869300220000000, 0.869681150000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.869300220000000, 0.869681150000000, 0.615780660000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.869681150000000, 0.615780660000000, 0.869300220000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.369681150000000, 0.615780660000000, 0.630699780000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.869681150000000, 0.884219340000000, 0.369300220000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.630318850000000, 0.115780660000000, 0.869300220000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.884219340000000, 0.369300220000000, 0.869681150000000 ] mass: 6.941000 - symbol: Li # 41 coordinates: [ 0.133016650000000, 0.133016650000000, 0.133016650000000 ] mass: 6.941000 - symbol: Li # 42 coordinates: [ 0.366983350000000, 0.866983350000000, 0.633016650000000 ] mass: 6.941000 - symbol: Li # 43 coordinates: [ 0.633016650000000, 0.366983350000000, 0.866983350000000 ] mass: 6.941000 - symbol: Li # 44 coordinates: [ 0.866983350000000, 0.633016650000000, 0.366983350000000 ] mass: 6.941000 - symbol: Li # 45 coordinates: [ 0.866983350000000, 0.866983350000000, 0.866983350000000 ] mass: 6.941000 - symbol: Li # 46 coordinates: [ 0.633016650000000, 0.133016650000000, 0.366983350000000 ] mass: 6.941000 - symbol: Li # 47 coordinates: [ 0.366983350000000, 0.633016650000000, 0.133016650000000 ] mass: 6.941000 - symbol: Li # 48 coordinates: [ 0.133016650000000, 0.366983350000000, 0.633016650000000 ] mass: 6.941000 - symbol: Li # 49 coordinates: [ 0.130318850000000, 0.384219340000000, 0.130699780000000 ] mass: 6.941000 - symbol: Li # 50 coordinates: [ 0.130699780000000, 0.130318850000000, 0.384219340000000 ] mass: 6.941000 - symbol: Li # 51 coordinates: [ 0.384219340000000, 0.130699780000000, 0.130318850000000 ] mass: 6.941000 - symbol: Li # 52 coordinates: [ 0.115780660000000, 0.869300220000000, 0.630318850000000 ] mass: 6.941000 - symbol: Li # 53 coordinates: [ 0.630699780000000, 0.369681150000000, 0.615780660000000 ] mass: 6.941000 - symbol: Li # 54 coordinates: [ 0.615780660000000, 0.630699780000000, 0.369681150000000 ] mass: 6.941000 - symbol: Li # 55 coordinates: [ 0.369300220000000, 0.869681150000000, 0.884219340000000 ] mass: 6.941000 - symbol: Li # 56 coordinates: [ 0.630318850000000, 0.384219340000000, 0.369300220000000 ] mass: 6.941000 - symbol: N # 57 coordinates: [ 0.985781730000000, 0.259355460000000, 0.021457560000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.485781730000000, 0.240644540000000, 0.978542440000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.014218270000000, 0.759355460000000, 0.478542440000000 ] mass: 14.006700 - 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[ 0.000000000000000, 9.488195740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.488195740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.864414480000000, 0.380055230000000, 0.396065550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.364414480000000, 0.119944770000000, 0.603934450000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.135585520000000, 0.880055230000000, 0.103934450000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.119944770000000, 0.603934450000000, 0.364414480000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.103934450000000, 0.135585520000000, 0.880055230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.603934450000000, 0.364414480000000, 0.119944770000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.380055230000000, 0.396065550000000, 0.864414480000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.396065550000000, 0.864414480000000, 0.380055230000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.880055230000000, 0.103934450000000, 0.135585520000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.619944770000000, 0.896065550000000, 0.635585520000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.896065550000000, 0.635585520000000, 0.619944770000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.635585520000000, 0.619944770000000, 0.896065550000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.135585520000000, 0.619944770000000, 0.603934450000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.635585520000000, 0.880055230000000, 0.396065550000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.864414480000000, 0.119944770000000, 0.896065550000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.880055230000000, 0.396065550000000, 0.635585520000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.896065550000000, 0.864414480000000, 0.119944770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.396065550000000, 0.635585520000000, 0.880055230000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.619944770000000, 0.603934450000000, 0.135585520000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.603934450000000, 0.135585520000000, 0.619944770000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.119944770000000, 0.896065550000000, 0.864414480000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.380055230000000, 0.103934450000000, 0.364414480000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.103934450000000, 0.364414480000000, 0.380055230000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.869300220000000, 0.630318850000000, 0.115780660000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.364414480000000, 0.380055230000000, 0.103934450000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.130318850000000, 0.115780660000000, 0.630699780000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.369681150000000, 0.884219340000000, 0.130699780000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.115780660000000, 0.630699780000000, 0.130318850000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.130699780000000, 0.369681150000000, 0.884219340000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.630699780000000, 0.130318850000000, 0.115780660000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.384219340000000, 0.369300220000000, 0.630318850000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.369300220000000, 0.630318850000000, 0.384219340000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.884219340000000, 0.130699780000000, 0.369681150000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.615780660000000, 0.869300220000000, 0.869681150000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.869300220000000, 0.869681150000000, 0.615780660000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.869681150000000, 0.615780660000000, 0.869300220000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.369681150000000, 0.615780660000000, 0.630699780000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.869681150000000, 0.884219340000000, 0.369300220000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.630318850000000, 0.115780660000000, 0.869300220000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.884219340000000, 0.369300220000000, 0.869681150000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.133016650000000, 0.133016650000000, 0.133016650000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.366983350000000, 0.866983350000000, 0.633016650000000 ] mass: 6.941000 reduced_to: 42 - symbol: Li # 43 coordinates: [ 0.633016650000000, 0.366983350000000, 0.866983350000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.866983350000000, 0.633016650000000, 0.366983350000000 ] mass: 6.941000 reduced_to: 44 - symbol: Li # 45 coordinates: [ 0.866983350000000, 0.866983350000000, 0.866983350000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.633016650000000, 0.133016650000000, 0.366983350000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.366983350000000, 0.633016650000000, 0.133016650000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.133016650000000, 0.366983350000000, 0.633016650000000 ] mass: 6.941000 reduced_to: 48 - symbol: Li # 49 coordinates: [ 0.130318850000000, 0.384219340000000, 0.130699780000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.130699780000000, 0.130318850000000, 0.384219340000000 ] mass: 6.941000 reduced_to: 50 - symbol: Li # 51 coordinates: [ 0.384219340000000, 0.130699780000000, 0.130318850000000 ] mass: 6.941000 reduced_to: 51 - symbol: Li # 52 coordinates: [ 0.115780660000000, 0.869300220000000, 0.630318850000000 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 53 coordinates: [ 0.630699780000000, 0.369681150000000, 0.615780660000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.615780660000000, 0.630699780000000, 0.369681150000000 ] mass: 6.941000 reduced_to: 54 - symbol: Li # 55 coordinates: [ 0.369300220000000, 0.869681150000000, 0.884219340000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.630318850000000, 0.384219340000000, 0.369300220000000 ] mass: 6.941000 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.985781730000000, 0.259355460000000, 0.021457560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.485781730000000, 0.240644540000000, 0.978542440000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.014218270000000, 0.759355460000000, 0.478542440000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.240644540000000, 0.978542440000000, 0.485781730000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.478542440000000, 0.014218270000000, 0.759355460000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.978542440000000, 0.485781730000000, 0.240644540000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.259355460000000, 0.021457560000000, 0.985781730000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.021457560000000, 0.985781730000000, 0.259355460000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.759355460000000, 0.478542440000000, 0.014218270000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.740644540000000, 0.521457560000000, 0.514218270000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.521457560000000, 0.514218270000000, 0.740644540000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.514218270000000, 0.740644540000000, 0.521457560000000 ] mass: 14.006700 reduced_to: 68 - symbol: N # 69 coordinates: [ 0.014218270000000, 0.740644540000000, 0.978542440000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.514218270000000, 0.759355460000000, 0.021457560000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 71 coordinates: [ 0.985781730000000, 0.240644540000000, 0.521457560000000 ] mass: 14.006700 reduced_to: 71 - 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