# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53ff9ab2-cdce-4df1-834e-382eddcbd779/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 Li2GeF6 / P321 (150) / materials id 5368](https://mdr.nims.go.jp/datasets/ff150352-bebb-4153-b95b-fb7b19b6784a) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.397678660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198839320000000, 7.272603040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.586334610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.701638010000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.366674190000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.633325810000000, 0.633325810000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.366674190000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.298361990000000, 0.298361990000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.701638010000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 7 coordinates: [ 0.890424730000000, 0.793892820000000, 0.778155310000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.206107180000000, 0.096531920000000, 0.778155310000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.903468080000000, 0.109575270000000, 0.778155310000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.237299840000000, 0.776966580000000, 0.713225760000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.539666750000000, 0.762700160000000, 0.713225760000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.223033420000000, 0.460333250000000, 0.713225760000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.460333250000000, 0.223033420000000, 0.286774240000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.776966580000000, 0.237299840000000, 0.286774240000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.762700160000000, 0.539666750000000, 0.286774240000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.871990030000000, 0.451242620000000, 0.733143270000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.579252590000000, 0.128009970000000, 0.733143270000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.548757380000000, 0.420747410000000, 0.733143270000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.420747410000000, 0.548757380000000, 0.266856730000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.451242620000000, 0.871990030000000, 0.266856730000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.128009970000000, 0.579252590000000, 0.266856730000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.109575270000000, 0.903468080000000, 0.221844690000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.793892820000000, 0.890424730000000, 0.221844690000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.096531920000000, 0.206107180000000, 0.221844690000000 ] mass: 18.998403 - symbol: Ge # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.490426370000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509573630000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.119080526951242, 0.068751174243823, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137502348815122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.218039040984844 ] # c*unit_cell: lattice: - [ 8.397678660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198839320000000, 7.272603040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.586334610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.701638010000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.366674190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.633325810000000, 0.633325810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.366674190000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.298361990000000, 0.298361990000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.701638010000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.890424730000000, 0.793892820000000, 0.778155310000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.206107180000000, 0.096531920000000, 0.778155310000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.903468080000000, 0.109575270000000, 0.778155310000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.237299840000000, 0.776966580000000, 0.713225760000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.539666750000000, 0.762700160000000, 0.713225760000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.223033420000000, 0.460333250000000, 0.713225760000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.460333250000000, 0.223033420000000, 0.286774240000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.776966580000000, 0.237299840000000, 0.286774240000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.762700160000000, 0.539666750000000, 0.286774240000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.871990030000000, 0.451242620000000, 0.733143270000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.579252590000000, 0.128009970000000, 0.733143270000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.548757380000000, 0.420747410000000, 0.733143270000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.420747410000000, 0.548757380000000, 0.266856730000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.451242620000000, 0.871990030000000, 0.266856730000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.128009970000000, 0.579252590000000, 0.266856730000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.109575270000000, 0.903468080000000, 0.221844690000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.793892820000000, 0.890424730000000, 0.221844690000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.096531920000000, 0.206107180000000, 0.221844690000000 ] mass: 18.998403 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.490426370000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509573630000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 27supercell: lattice: - [ 8.397678660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198839320000000, 7.272603040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.172669220000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.701638010000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.701638010000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.366674190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.366674190000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.633325810000000, 0.633325810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.633325810000000, 0.633325810000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.366674190000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.366674190000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.298361990000000, 0.298361990000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.298361990000000, 0.298361990000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.701638010000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.701638010000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.890424730000000, 0.793892820000000, 0.389077655000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.890424730000000, 0.793892820000000, 0.889077655000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.206107180000000, 0.096531920000000, 0.389077655000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.206107180000000, 0.096531920000000, 0.889077655000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.903468080000000, 0.109575270000000, 0.389077655000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.903468080000000, 0.109575270000000, 0.889077655000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.237299840000000, 0.776966580000000, 0.356612880000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.237299840000000, 0.776966580000000, 0.856612880000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.539666750000000, 0.762700160000000, 0.356612880000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.539666750000000, 0.762700160000000, 0.856612880000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.223033420000000, 0.460333250000000, 0.356612880000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.223033420000000, 0.460333250000000, 0.856612880000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.460333250000000, 0.223033420000000, 0.143387120000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.460333250000000, 0.223033420000000, 0.643387120000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.776966580000000, 0.237299840000000, 0.143387120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.776966580000000, 0.237299840000000, 0.643387120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.762700160000000, 0.539666750000000, 0.143387120000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.762700160000000, 0.539666750000000, 0.643387120000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.871990030000000, 0.451242620000000, 0.366571635000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.871990030000000, 0.451242620000000, 0.866571635000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.579252590000000, 0.128009970000000, 0.366571635000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.579252590000000, 0.128009970000000, 0.866571635000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.548757380000000, 0.420747410000000, 0.366571635000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.548757380000000, 0.420747410000000, 0.866571635000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.420747410000000, 0.548757380000000, 0.133428365000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.420747410000000, 0.548757380000000, 0.633428365000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.451242620000000, 0.871990030000000, 0.133428365000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.451242620000000, 0.871990030000000, 0.633428365000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.128009970000000, 0.579252590000000, 0.133428365000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.128009970000000, 0.579252590000000, 0.633428365000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.109575270000000, 0.903468080000000, 0.110922345000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.109575270000000, 0.903468080000000, 0.610922345000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.793892820000000, 0.890424730000000, 0.110922345000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.793892820000000, 0.890424730000000, 0.610922345000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.096531920000000, 0.206107180000000, 0.110922345000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.096531920000000, 0.206107180000000, 0.610922345000000 ] mass: 18.998403 reduced_to: 47 - symbol: Ge # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.245213185000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.745213185000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.254786815000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.754786815000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 53born_effective_charge:- # 1 (Li) - [ 1.153054140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.122731660000000, 0.000920180000000 ] - [ -0.000000000000000, 0.093498710000000, 1.001748720000000 ]- # 2 (Li) - [ 1.149603930000000, 0.013993440000000, 0.005813320000000 ] - [ 0.013993440000000, 1.133445700000000, 0.003356320000000 ] - [ -0.054121540000000, -0.031247090000000, 1.162140560000000 ]- # 3 (Li) - [ 1.149603932026333, -0.013993438782461, -0.005813318385205 ] - [ -0.013993438877732, 1.133445697973667, 0.003356322812894 ] - [ 0.054121543715950, -0.031247083414949, 1.162140560000000 ]- # 4 (Li) - [ 1.125366582973667, -0.000000001179413, -0.000000001614795 ] - [ -0.000000001160395, 1.157683047026334, -0.006712642812894 ] - [ -0.000000003715950, 0.062494173414949, 1.162140560000000 ]- # 5 (Li) - [ 1.130312280000000, 0.013130018939254, 0.000796899254698 ] - [ 0.013130019046492, 1.145473520000000, -0.000460090001096 ] - [ 0.080972258218894, -0.046749354888661, 1.001748720000000 ]- # 6 (Li) - [ 1.130312280000000, -0.013130019001795, -0.000796899254698 ] - [ -0.013130018983950, 1.145473520000000, -0.000460089998904 ] - [ -0.080972258218894, -0.046749355111339, 1.001748720000000 ]- # 7 (F) - [ -0.776457330000000, -0.024080240000000, 0.083446660000000 ] - [ -0.010305570000000, -1.137748830000000, -0.270359750000000 ] - [ 0.088838910000000, -0.283880770000000, -0.938761430000000 ]- # 8 (F) - [ -1.062315447519210, -0.154734691246989, 0.192415081162922 ] - [ -0.140960020905631, -0.851890712480790, 0.207446802222020 ] - [ 0.201428503990127, 0.218877138111615, -0.938761430000000 ]- # 9 (F) - [ -1.032536462509201, 0.158152925449190, -0.275861741162922 ] - [ 0.171927596773766, -0.881669697490799, 0.062912947777980 ] - [ -0.290267413990127, 0.065003631888385, -0.938761430000000 ]- # 10 (F) - [ -1.057749460000000, 0.169934480000000, 0.173645870000000 ] - [ 0.150418640000000, -0.871741520000000, -0.212657060000000 ] - [ 0.185326210000000, -0.227609830000000, -0.909300290000000 ]- # 11 (F) - [ -1.056960475045060, -0.150874160162216, -0.270989350733869 ] - [ -0.170390001256461, -0.872530504954940, -0.044053204684977 ] - [ -0.289779000487250, -0.046692290844952, -0.909300290000000 ]- # 12 (F) - [ -0.779526534914688, 0.010213441313932, 0.097343480733869 ] - [ -0.009302399994906, -1.149964445085312, 0.256710264684977 ] - [ 0.104452790487250, 0.274302120844951, -0.909300290000000 ]- # 13 (F) - [ -1.057749460467328, -0.169934480000000, -0.173645870000000 ] - [ -0.150418639488469, -0.871741519532672, -0.212657059522466 ] - [ -0.185326210625938, -0.227609830000000, -0.909300290000000 ]- # 14 (F) - [ -1.056960474630149, 0.150874160162216, 0.270989350733869 ] - [ 0.170390001763653, -0.872530505369851, -0.044053205430210 ] - [ 0.289779000358843, -0.046692290844952, -0.909300290000000 ]- # 15 (F) - [ -0.779526534942776, -0.010213441313932, -0.097343480733869 ] - [ 0.009302398976185, -1.149964445057224, 0.256710264952676 ] - [ -0.104452789732906, 0.274302120844951, -0.909300290000000 ]- # 16 (F) - [ -1.037820730000000, -0.172985220000000, -0.267245700000000 ] - [ -0.171979590000000, -0.893070660000000, -0.070832350000000 ] - [ -0.278761370000000, -0.074477960000000, -0.917506900000000 ]- # 17 (F) - [ -0.779884033064460, 0.023059768613082, 0.072280235276421 ] - [ 0.024065398571108, -1.151007356935540, 0.266857740730432 ] - [ 0.074880879840126, 0.278653407514161, -0.917506900000000 ]- # 18 (F) - [ -1.078632321937614, 0.148417005807308, 0.194965464723579 ] - [ 0.149422637013638, -0.852259068062386, -0.196025390730432 ] - [ 0.203880490159874, -0.204175447514161, -0.917506900000000 ]- # 19 (F) - [ -1.037820729524283, 0.172985220000000, 0.267245700000000 ] - [ 0.171979590398069, -0.893070660475717, -0.070832350734938 ] - [ 0.278761369795182, -0.074477960000000, -0.917506900000000 ]- # 20 (F) - [ -0.779884033127875, -0.023059768613082, -0.072280235276421 ] - [ -0.024065399591714, -1.151007356872125, 0.266857740929206 ] - [ -0.074880879073816, 0.278653407514161, -0.917506900000000 ]- # 21 (F) - [ -1.078632322345768, -0.148417005807308, -0.194965464723579 ] - [ -0.149422636391101, -0.852259067654232, -0.196025390194268 ] - [ -0.203880490721366, -0.204175447514161, -0.917506900000000 ]- # 22 (F) - [ -1.062315447093682, 0.154734691246989, -0.192415081162922 ] - [ 0.140960021484309, -0.851890712906318, 0.207446802751171 ] - [ -0.201428503388205, 0.218877138111614, -0.938761430000000 ]- # 23 (F) - 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