# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcc35796-0d69-4a18-8310-bcb1bba22602/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 Li5GaO4 / Pbca (61) / materials id 4657](https://mdr.nims.go.jp/datasets/cca82c46-07c9-4750-ac25-b8821c4e2375) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.051716140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.144935340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.122602799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.896590150000000, 0.842704220000000, 0.881283350000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.396590150000000, 0.657295780000000, 0.118716650000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.603409850000000, 0.157295780000000, 0.381283350000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.103409850000000, 0.342704220000000, 0.618716650000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.103409850000000, 0.157295780000000, 0.118716650000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.603409850000000, 0.342704220000000, 0.881283350000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.396590150000000, 0.842704220000000, 0.618716650000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.896590150000000, 0.657295780000000, 0.381283350000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.896116990000000, 0.146698750000000, 0.626724740000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.396116990000000, 0.353301250000000, 0.373275260000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.603883010000000, 0.853301250000000, 0.126724740000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.103883010000000, 0.646698750000000, 0.873275260000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.103883010000000, 0.853301250000000, 0.373275260000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.603883010000000, 0.646698750000000, 0.626724740000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.396116990000000, 0.146698750000000, 0.873275260000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.896116990000000, 0.353301250000000, 0.126724740000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.859366980000000, 0.106532100000000, 0.888776130000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.359366980000000, 0.393467900000000, 0.111223870000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.640633020000000, 0.893467900000000, 0.388776130000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.835851240000000, 0.620118520000000, 0.107248290000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.140633020000000, 0.893467900000000, 0.111223870000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.640633020000000, 0.606532100000000, 0.888776130000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.359366980000000, 0.106532100000000, 0.611223870000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.859366980000000, 0.393467900000000, 0.388776130000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.872862960000000, 0.620722180000000, 0.646176080000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.372862960000000, 0.879277820000000, 0.353823920000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.627137040000000, 0.379277820000000, 0.146176080000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.127137040000000, 0.120722180000000, 0.853823920000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.127137040000000, 0.379277820000000, 0.353823920000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.627137040000000, 0.120722180000000, 0.646176080000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.372862960000000, 0.620722180000000, 0.853823920000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.872862960000000, 0.879277820000000, 0.146176080000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.835851240000000, 0.879881480000000, 0.607248290000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.335851240000000, 0.620118520000000, 0.392751710000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.664148760000000, 0.120118520000000, 0.107248290000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.164148760000000, 0.379881480000000, 0.892751710000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.164148760000000, 0.120118520000000, 0.392751710000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.664148760000000, 0.379881480000000, 0.607248290000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.335851240000000, 0.879881480000000, 0.892751710000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.140633020000000, 0.606532100000000, 0.611223870000000 ] mass: 6.941000 - symbol: O # 41 coordinates: [ 0.761326020000000, 0.254344060000000, 0.750762140000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.261326020000000, 0.245655940000000, 0.249237860000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.738673980000000, 0.745655940000000, 0.250762140000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.238673980000000, 0.754344060000000, 0.749237860000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.238673980000000, 0.745655940000000, 0.249237860000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.738673980000000, 0.754344060000000, 0.750762140000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.261326020000000, 0.254344060000000, 0.749237860000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.761326020000000, 0.245655940000000, 0.250762140000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.755323800000000, 0.465814550000000, 0.991897360000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.255323800000000, 0.034185450000000, 0.008102640000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.744676200000000, 0.534185450000000, 0.491897360000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.244676200000000, 0.965814550000000, 0.508102640000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.244676200000000, 0.534185450000000, 0.008102640000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.744676200000000, 0.965814550000000, 0.991897360000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.255323800000000, 0.465814550000000, 0.508102640000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.755323800000000, 0.034185450000000, 0.491897360000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.000896760000000, 0.255581000000000, 0.967203220000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.500896760000000, 0.244419000000000, 0.032796780000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.499103240000000, 0.744419000000000, 0.467203220000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.999103240000000, 0.755581000000000, 0.532796780000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.013848470000000, 0.004897370000000, 0.249555480000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.499103240000000, 0.755581000000000, 0.967203220000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.500896760000000, 0.255581000000000, 0.532796780000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.000896760000000, 0.244419000000000, 0.467203220000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.013848470000000, 0.495102630000000, 0.749555480000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.513848470000000, 0.004897370000000, 0.250444520000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.486151530000000, 0.504897370000000, 0.249555480000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.986151530000000, 0.995102630000000, 0.750444520000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.986151530000000, 0.504897370000000, 0.250444520000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.486151530000000, 0.995102630000000, 0.749555480000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.513848470000000, 0.495102630000000, 0.750444520000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.999103240000000, 0.744419000000000, 0.032796780000000 ] mass: 15.999400 - symbol: Ga # 73 coordinates: [ 0.882791220000000, 0.382548410000000, 0.854481200000000 ] mass: 69.723000 - symbol: Ga # 74 coordinates: [ 0.382791220000000, 0.117451590000000, 0.145518800000000 ] mass: 69.723000 - symbol: Ga # 75 coordinates: [ 0.617208780000000, 0.617451590000000, 0.354481200000000 ] mass: 69.723000 - symbol: Ga # 76 coordinates: [ 0.117208780000000, 0.882548410000000, 0.645518800000000 ] mass: 69.723000 - symbol: Ga # 77 coordinates: [ 0.117208780000000, 0.617451590000000, 0.145518800000000 ] mass: 69.723000 - symbol: Ga # 78 coordinates: [ 0.617208780000000, 0.882548410000000, 0.854481200000000 ] mass: 69.723000 - symbol: Ga # 79 coordinates: [ 0.382791220000000, 0.382548410000000, 0.645518800000000 ] mass: 69.723000 - symbol: Ga # 80 coordinates: [ 0.882791220000000, 0.117451590000000, 0.354481200000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.110476288090934, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109350144404630, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109617838452859 ] # c*unit_cell: lattice: - [ 9.051716140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.144935340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.122602799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.896590150000000, 0.842704220000000, 0.881283350000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.396590150000000, 0.657295780000000, 0.118716650000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.603409850000000, 0.157295780000000, 0.381283350000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.103409850000000, 0.342704220000000, 0.618716650000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.103409850000000, 0.157295780000000, 0.118716650000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.603409850000000, 0.342704220000000, 0.881283350000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.396590150000000, 0.842704220000000, 0.618716650000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.896590150000000, 0.657295780000000, 0.381283350000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.896116990000000, 0.146698750000000, 0.626724740000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.396116990000000, 0.353301250000000, 0.373275260000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.603883010000000, 0.853301250000000, 0.126724740000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.103883010000000, 0.646698750000000, 0.873275260000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.103883010000000, 0.853301250000000, 0.373275260000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.603883010000000, 0.646698750000000, 0.626724740000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.396116990000000, 0.146698750000000, 0.873275260000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.896116990000000, 0.353301250000000, 0.126724740000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.859366980000000, 0.106532100000000, 0.888776130000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.359366980000000, 0.393467900000000, 0.111223870000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.640633020000000, 0.893467900000000, 0.388776130000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.835851240000000, 0.620118520000000, 0.107248290000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.140633020000000, 0.893467900000000, 0.111223870000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.640633020000000, 0.606532100000000, 0.888776130000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.359366980000000, 0.106532100000000, 0.611223870000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.859366980000000, 0.393467900000000, 0.388776130000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.872862960000000, 0.620722180000000, 0.646176080000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.372862960000000, 0.879277820000000, 0.353823920000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.627137040000000, 0.379277820000000, 0.146176080000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.127137040000000, 0.120722180000000, 0.853823920000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.127137040000000, 0.379277820000000, 0.353823920000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.627137040000000, 0.120722180000000, 0.646176080000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.372862960000000, 0.620722180000000, 0.853823920000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.872862960000000, 0.879277820000000, 0.146176080000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.835851240000000, 0.879881480000000, 0.607248290000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.335851240000000, 0.620118520000000, 0.392751710000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.664148760000000, 0.120118520000000, 0.107248290000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.164148760000000, 0.379881480000000, 0.892751710000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.164148760000000, 0.120118520000000, 0.392751710000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.664148760000000, 0.379881480000000, 0.607248290000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.335851240000000, 0.879881480000000, 0.892751710000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.140633020000000, 0.606532100000000, 0.611223870000000 ] mass: 6.941000 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.761326020000000, 0.254344060000000, 0.750762140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.261326020000000, 0.245655940000000, 0.249237860000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.738673980000000, 0.745655940000000, 0.250762140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.238673980000000, 0.754344060000000, 0.749237860000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.238673980000000, 0.745655940000000, 0.249237860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.738673980000000, 0.754344060000000, 0.750762140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.261326020000000, 0.254344060000000, 0.749237860000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.761326020000000, 0.245655940000000, 0.250762140000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.755323800000000, 0.465814550000000, 0.991897360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.255323800000000, 0.034185450000000, 0.008102640000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.744676200000000, 0.534185450000000, 0.491897360000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.244676200000000, 0.965814550000000, 0.508102640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.244676200000000, 0.534185450000000, 0.008102640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.744676200000000, 0.965814550000000, 0.991897360000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.255323800000000, 0.465814550000000, 0.508102640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.755323800000000, 0.034185450000000, 0.491897360000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.000896760000000, 0.255581000000000, 0.967203220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500896760000000, 0.244419000000000, 0.032796780000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.499103240000000, 0.744419000000000, 0.467203220000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.999103240000000, 0.755581000000000, 0.532796780000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.013848470000000, 0.004897370000000, 0.249555480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.499103240000000, 0.755581000000000, 0.967203220000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.500896760000000, 0.255581000000000, 0.532796780000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.000896760000000, 0.244419000000000, 0.467203220000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.013848470000000, 0.495102630000000, 0.749555480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.513848470000000, 0.004897370000000, 0.250444520000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.486151530000000, 0.504897370000000, 0.249555480000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.986151530000000, 0.995102630000000, 0.750444520000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.986151530000000, 0.504897370000000, 0.250444520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.486151530000000, 0.995102630000000, 0.749555480000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.513848470000000, 0.495102630000000, 0.750444520000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.999103240000000, 0.744419000000000, 0.032796780000000 ] mass: 15.999400 reduced_to: 72 - symbol: Ga # 73 coordinates: [ 0.882791220000000, 0.382548410000000, 0.854481200000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.382791220000000, 0.117451590000000, 0.145518800000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 75 coordinates: [ 0.617208780000000, 0.617451590000000, 0.354481200000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 76 coordinates: [ 0.117208780000000, 0.882548410000000, 0.645518800000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 77 coordinates: [ 0.117208780000000, 0.617451590000000, 0.145518800000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.617208780000000, 0.882548410000000, 0.854481200000000 ] mass: 69.723000 reduced_to: 78 - symbol: Ga # 79 coordinates: [ 0.382791220000000, 0.382548410000000, 0.645518800000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 80 coordinates: [ 0.882791220000000, 0.117451590000000, 0.354481200000000 ] mass: 69.723000 reduced_to: 80supercell: lattice: - [ 9.051716140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.144935340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.122602799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.896590150000000, 0.842704220000000, 0.881283350000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.396590150000000, 0.657295780000000, 0.118716650000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.603409850000000, 0.157295780000000, 0.381283350000000 ] mass: 6.941000 reduced_to: 3 - 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