# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ddce8bf-baa6-4cd0-96f5-4df685a11963/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 Li2ZnCl4 / Pnma (62) / materials id 23416](https://mdr.nims.go.jp/datasets/8f1c81d6-e353-4bdf-9092-fc477e19dcd4) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.619214410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.315344660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.026984390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.767602480000000, 0.750000000000000, 0.503120350000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.732397520000000, 0.250000000000000, 0.003120350000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.232397520000000, 0.250000000000000, 0.496879650000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.267602480000000, 0.750000000000000, 0.996879650000000 ] mass: 6.941000 - symbol: Cl # 9 coordinates: [ 0.166309900000000, 0.993642160000000, 0.248825130000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.833690100000000, 0.493642160000000, 0.751174870000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.666309900000000, 0.506357840000000, 0.251174870000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.410589730000000, 0.250000000000000, 0.285112900000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.589410270000000, 0.750000000000000, 0.714887100000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.910589730000000, 0.250000000000000, 0.214887100000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.074698870000000, 0.250000000000000, 0.747695850000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.089410270000000, 0.750000000000000, 0.785112900000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.925301130000000, 0.750000000000000, 0.252304150000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.574698870000000, 0.250000000000000, 0.752304150000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.166309900000000, 0.506357840000000, 0.248825130000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.425301130000000, 0.750000000000000, 0.247695850000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.666309900000000, 0.993642160000000, 0.251174870000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.833690100000000, 0.006357840000000, 0.751174870000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.333690100000000, 0.493642160000000, 0.748825130000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.333690100000000, 0.006357840000000, 0.748825130000000 ] mass: 35.453000 - symbol: Zn # 25 coordinates: [ 0.588540520000000, 0.750000000000000, 0.084200370000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.088540520000000, 0.750000000000000, 0.415799630000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.411459480000000, 0.250000000000000, 0.915799630000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.911459480000000, 0.250000000000000, 0.584200370000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.079244235616407, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136698959034420, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165920456283113 ] # c*unit_cell: lattice: - [ 12.619214410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.315344660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.026984390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.767602480000000, 0.750000000000000, 0.503120350000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.732397520000000, 0.250000000000000, 0.003120350000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.232397520000000, 0.250000000000000, 0.496879650000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.267602480000000, 0.750000000000000, 0.996879650000000 ] mass: 6.941000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.166309900000000, 0.993642160000000, 0.248825130000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.833690100000000, 0.493642160000000, 0.751174870000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.666309900000000, 0.506357840000000, 0.251174870000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.410589730000000, 0.250000000000000, 0.285112900000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.589410270000000, 0.750000000000000, 0.714887100000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.910589730000000, 0.250000000000000, 0.214887100000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.074698870000000, 0.250000000000000, 0.747695850000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.089410270000000, 0.750000000000000, 0.785112900000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.925301130000000, 0.750000000000000, 0.252304150000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.574698870000000, 0.250000000000000, 0.752304150000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.166309900000000, 0.506357840000000, 0.248825130000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.425301130000000, 0.750000000000000, 0.247695850000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.666309900000000, 0.993642160000000, 0.251174870000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.833690100000000, 0.006357840000000, 0.751174870000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.333690100000000, 0.493642160000000, 0.748825130000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.333690100000000, 0.006357840000000, 0.748825130000000 ] mass: 35.453000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.588540520000000, 0.750000000000000, 0.084200370000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.088540520000000, 0.750000000000000, 0.415799630000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.411459480000000, 0.250000000000000, 0.915799630000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.911459480000000, 0.250000000000000, 0.584200370000000 ] mass: 65.380000 reduced_to: 28supercell: lattice: - [ 12.619214410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.630689320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.053968780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.767602480000000, 0.375000000000000, 0.251560175000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.767602480000000, 0.875000000000000, 0.251560175000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.767602480000000, 0.375000000000000, 0.751560175000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.767602480000000, 0.875000000000000, 0.751560175000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.732397520000000, 0.125000000000000, 0.001560175000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.732397520000000, 0.625000000000000, 0.001560175000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.732397520000000, 0.125000000000000, 0.501560175000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.732397520000000, 0.625000000000000, 0.501560175000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.232397520000000, 0.125000000000000, 0.248439825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.232397520000000, 0.625000000000000, 0.248439825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.232397520000000, 0.125000000000000, 0.748439825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.232397520000000, 0.625000000000000, 0.748439825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.267602480000000, 0.375000000000000, 0.498439825000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.267602480000000, 0.875000000000000, 0.498439825000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.267602480000000, 0.375000000000000, 0.998439825000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.267602480000000, 0.875000000000000, 0.998439825000000 ] mass: 6.941000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.166309900000000, 0.496821080000000, 0.124412565000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.166309900000000, 0.996821080000000, 0.124412565000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.166309900000000, 0.496821080000000, 0.624412565000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.166309900000000, 0.996821080000000, 0.624412565000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.833690100000000, 0.246821080000000, 0.375587435000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.833690100000000, 0.746821080000000, 0.375587435000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.833690100000000, 0.246821080000000, 0.875587435000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.833690100000000, 0.746821080000000, 0.875587435000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.666309900000000, 0.253178920000000, 0.125587435000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.666309900000000, 0.753178920000000, 0.125587435000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.666309900000000, 0.253178920000000, 0.625587435000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.666309900000000, 0.753178920000000, 0.625587435000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.410589730000000, 0.125000000000000, 0.142556450000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.410589730000000, 0.625000000000000, 0.142556450000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.410589730000000, 0.125000000000000, 0.642556450000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.410589730000000, 0.625000000000000, 0.642556450000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.589410270000000, 0.375000000000000, 0.357443550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.589410270000000, 0.875000000000000, 0.357443550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.589410270000000, 0.375000000000000, 0.857443550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.589410270000000, 0.875000000000000, 0.857443550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.910589730000000, 0.125000000000000, 0.107443550000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.910589730000000, 0.625000000000000, 0.107443550000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.910589730000000, 0.125000000000000, 0.607443550000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.910589730000000, 0.625000000000000, 0.607443550000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.074698870000000, 0.125000000000000, 0.373847925000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.074698870000000, 0.625000000000000, 0.373847925000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.074698870000000, 0.125000000000000, 0.873847925000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.074698870000000, 0.625000000000000, 0.873847925000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.089410270000000, 0.375000000000000, 0.392556450000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.089410270000000, 0.875000000000000, 0.392556450000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.089410270000000, 0.375000000000000, 0.892556450000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.089410270000000, 0.875000000000000, 0.892556450000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.925301130000000, 0.375000000000000, 0.126152075000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.925301130000000, 0.875000000000000, 0.126152075000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.925301130000000, 0.375000000000000, 0.626152075000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.925301130000000, 0.875000000000000, 0.626152075000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.574698870000000, 0.125000000000000, 0.376152075000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.574698870000000, 0.625000000000000, 0.376152075000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.574698870000000, 0.125000000000000, 0.876152075000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.574698870000000, 0.625000000000000, 0.876152075000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.166309900000000, 0.253178920000000, 0.124412565000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.166309900000000, 0.753178920000000, 0.124412565000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.166309900000000, 0.253178920000000, 0.624412565000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.166309900000000, 0.753178920000000, 0.624412565000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.425301130000000, 0.375000000000000, 0.123847925000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.425301130000000, 0.875000000000000, 0.123847925000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.425301130000000, 0.375000000000000, 0.623847925000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.425301130000000, 0.875000000000000, 0.623847925000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.666309900000000, 0.496821080000000, 0.125587435000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.666309900000000, 0.996821080000000, 0.125587435000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.666309900000000, 0.496821080000000, 0.625587435000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.666309900000000, 0.996821080000000, 0.625587435000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.833690100000000, 0.003178920000000, 0.375587435000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.833690100000000, 0.503178920000000, 0.375587435000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.833690100000000, 0.003178920000000, 0.875587435000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.833690100000000, 0.503178920000000, 0.875587435000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.333690100000000, 0.246821080000000, 0.374412565000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.333690100000000, 0.746821080000000, 0.374412565000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.333690100000000, 0.246821080000000, 0.874412565000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.333690100000000, 0.746821080000000, 0.874412565000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.333690100000000, 0.003178920000000, 0.374412565000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.333690100000000, 0.503178920000000, 0.374412565000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.333690100000000, 0.003178920000000, 0.874412565000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.333690100000000, 0.503178920000000, 0.874412565000000 ] mass: 35.453000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.588540520000000, 0.375000000000000, 0.042100185000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.588540520000000, 0.875000000000000, 0.042100185000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.588540520000000, 0.375000000000000, 0.542100185000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.588540520000000, 0.875000000000000, 0.542100185000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.088540520000000, 0.375000000000000, 0.207899815000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.088540520000000, 0.875000000000000, 0.207899815000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 103 coordinates: [ 0.088540520000000, 0.375000000000000, 0.707899815000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.088540520000000, 0.875000000000000, 0.707899815000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 105 coordinates: [ 0.411459480000000, 0.125000000000000, 0.457899815000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.411459480000000, 0.625000000000000, 0.457899815000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.411459480000000, 0.125000000000000, 0.957899815000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.411459480000000, 0.625000000000000, 0.957899815000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.911459480000000, 0.125000000000000, 0.292100185000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.911459480000000, 0.625000000000000, 0.292100185000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.911459480000000, 0.125000000000000, 0.792100185000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.911459480000000, 0.625000000000000, 0.792100185000000 ] mass: 65.380000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.029269070000000, -0.165398640000000, -0.057743260000000 ] - [ -0.130576920000000, 1.189277560000000, 0.092773460000000 ] - [ 0.040955670000000, -0.044675610000000, 1.251637160000000 ]- # 2 (Li) - [ 1.029269070000000, -0.165398640000000, 0.057743260000000 ] - [ -0.130576920000000, 1.189277560000000, -0.092773460000000 ] - [ -0.040955670000000, 0.044675610000000, 1.251637160000000 ]- # 3 (Li) - [ 1.029269070000000, 0.165398640000000, -0.057743260000000 ] - [ 0.130576920000000, 1.189277560000000, -0.092773460000000 ] - [ 0.040955670000000, 0.044675610000000, 1.251637160000000 ]- # 4 (Li) - [ 1.029269070000000, 0.165398640000000, 0.057743260000000 ] - [ 0.130576920000000, 1.189277560000000, 0.092773460000000 ] - [ -0.040955670000000, -0.044675610000000, 1.251637160000000 ]- # 5 (Li) - [ 1.341077560000000, 0.000000000000000, 0.037244950000000 ] - [ 0.000000000000000, 1.203165220000000, 0.000000000000000 ] - [ -0.038687640000000, 0.000000000000000, 1.169546260000000 ]- # 6 (Li) - [ 1.341077560000000, 0.000000000000000, -0.037244950000000 ] - [ 0.000000000000000, 1.203165220000000, 0.000000000000000 ] - [ 0.038687640000000, 0.000000000000000, 1.169546260000000 ]- # 7 (Li) - [ 1.341077560000000, 0.000000000000000, 0.037244950000000 ] - [ 0.000000000000000, 1.203165220000000, 0.000000000000000 ] - [ -0.038687640000000, 0.000000000000000, 1.169546260000000 ]- # 8 (Li) - [ 1.341077560000000, 0.000000000000000, -0.037244950000000 ] - [ 0.000000000000000, 1.203165220000000, 0.000000000000000 ] - [ 0.038687640000000, 0.000000000000000, 1.169546260000000 ]- # 9 (Cl) - [ -0.956976390000000, -0.203809930000000, 0.034999900000000 ] - [ -0.240596960000000, -1.282780110000000, 0.033929160000000 ] - [ 0.015792500000000, -0.021871850000000, -0.983894180000000 ]- # 10 (Cl) - [ -0.956976390000000, 0.203809930000000, 0.034999900000000 ] - [ 0.240596960000000, -1.282780110000000, -0.033929160000000 ] - [ 0.015792500000000, 0.021871850000000, -0.983894180000000 ]- # 11 (Cl) - [ -0.956976390000000, 0.203809930000000, -0.034999900000000 ] - [ 0.240596960000000, -1.282780110000000, 0.033929160000000 ] - [ -0.015792500000000, -0.021871850000000, -0.983894180000000 ]- # 12 (Cl) - [ -0.800834870000000, 0.000000000000000, -0.007870980000000 ] - [ 0.000000000000000, -0.805111450000000, 0.000000000000000 ] - [ -0.011191890000000, 0.000000000000000, -1.555375390000000 ]- # 13 (Cl) - [ -0.800834870000000, 0.000000000000000, -0.007870980000000 ] - [ 0.000000000000000, -0.805111450000000, 0.000000000000000 ] - [ -0.011191890000000, 0.000000000000000, -1.555375390000000 ]- # 14 (Cl) - [ -0.800834870000000, 0.000000000000000, 0.007870980000000 ] - [ 0.000000000000000, -0.805111450000000, 0.000000000000000 ] - [ 0.011191890000000, 0.000000000000000, -1.555375390000000 ]- # 15 (Cl) - [ -1.350737640000000, 0.000000000000000, -0.028954570000000 ] - [ 0.000000000000000, -0.823430740000000, 0.000000000000000 ] - [ 0.033628550000000, 0.000000000000000, -0.992816720000000 ]- # 16 (Cl) - [ -0.800834870000000, 0.000000000000000, 0.007870980000000 ] - [ 0.000000000000000, -0.805111450000000, 0.000000000000000 ] - [ 0.011191890000000, 0.000000000000000, -1.555375390000000 ]- # 17 (Cl) - [ -1.350737640000000, 0.000000000000000, -0.028954570000000 ] - [ 0.000000000000000, -0.823430740000000, 0.000000000000000 ] - [ 0.033628550000000, 0.000000000000000, -0.992816720000000 ]- # 18 (Cl) - [ -1.350737640000000, 0.000000000000000, 0.028954570000000 ] - [ 0.000000000000000, -0.823430740000000, 0.000000000000000 ] - [ -0.033628550000000, 0.000000000000000, -0.992816720000000 ]- # 19 (Cl) - [ -0.956976390000000, 0.203809930000000, 0.034999900000000 ] - [ 0.240596960000000, -1.282780110000000, -0.033929160000000 ] - [ 0.015792500000000, 0.021871850000000, -0.983894180000000 ]- # 20 (Cl) - [ -1.350737640000000, 0.000000000000000, 0.028954570000000 ] - [ 0.000000000000000, -0.823430740000000, 0.000000000000000 ] - [ -0.033628550000000, 0.000000000000000, -0.992816720000000 ]- # 21 (Cl) - [ -0.956976390000000, -0.203809930000000, -0.034999900000000 ] - [ -0.240596960000000, -1.282780110000000, -0.033929160000000 ] - [ -0.015792500000000, 0.021871850000000, -0.983894180000000 ]- # 22 (Cl) - [ -0.956976390000000, -0.203809930000000, 0.034999900000000 ] - [ -0.240596960000000, -1.282780110000000, 0.033929160000000 ] - [ 0.015792500000000, -0.021871850000000, -0.983894180000000 ]- # 23 (Cl) - [ -0.956976390000000, 0.203809930000000, -0.034999900000000 ] - [ 0.240596960000000, -1.282780110000000, 0.033929160000000 ] - [ -0.015792500000000, -0.021871850000000, -0.983894180000000 ]- # 24 (Cl) - [ -0.956976390000000, -0.203809930000000, -0.034999900000000 ] - [ -0.240596960000000, -1.282780110000000, -0.033929160000000 ] - [ -0.015792500000000, 0.021871850000000, -0.983894180000000 ]- # 25 (Zn) - [ 1.695178660000000, 0.000000000000000, -0.009131180000000 ] - [ 0.000000000000000, 1.801659640000000, 0.000000000000000 ] - [ -0.002090280000000, 0.000000000000000, 2.094797030000000 ]- # 26 (Zn) - [ 1.695178660000000, 0.000000000000000, 0.009131180000000 ] - [ 0.000000000000000, 1.801659640000000, 0.000000000000000 ] - [ 0.002090280000000, 0.000000000000000, 2.094797030000000 ]- # 27 (Zn) - [ 1.695178660000000, 0.000000000000000, -0.009131180000000 ] - [ 0.000000000000000, 1.801659640000000, 0.000000000000000 ] - [ -0.002090280000000, 0.000000000000000, 2.094797030000000 ]- # 28 (Zn) - [ 1.695178660000000, 0.000000000000000, 0.009131180000000 ] - [ 0.000000000000000, 1.801659640000000, 0.000000000000000 ] - [ 0.002090280000000, 0.000000000000000, 2.094797030000000 ]dielectric_constant: - [ 3.009443870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.038434140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.189998650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0128405600000000, 0.0046099300000000, -0.0002742900000000 ] - 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