# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dce3248-a104-401c-b697-dde040774ce1/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 Li2CdCl4 / Imma (74) / materials id 38008](https://mdr.nims.go.jp/datasets/7bde326c-4bb4-4f7d-bc8f-b0befe16b164) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.689176095000000, 3.811816640000000, 5.241043155000000 ] # a - [ 3.689176095000000, -3.811816640000000, 5.241043155000000 ] # b - [ 3.689176095000000, 3.811816640000000, -5.241043155000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cl # 3 coordinates: [ 0.726312380000000, 0.745204520000000, 0.981107860000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.253963010000000, 0.256511730000000, 0.502548720000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.264096660000000, 0.745204520000000, 0.518892140000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.253963010000000, 0.751414290000000, 0.997451280000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.746036990000000, 0.248585710000000, 0.002548720000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.735903340000000, 0.254795480000000, 0.481107860000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.746036990000000, 0.743488270000000, 0.497451280000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.273687620000000, 0.254795480000000, 0.018892140000000 ] mass: 35.453000 - symbol: Li # 11 coordinates: [ 0.107812550000000, 0.857812550000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.892187450000000, 0.142187450000000, 0.750000000000000 ] mass: 6.941000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.131171052341070, 0.095400855366550 ] # a* - [ 0.135531616579013, 0.000000000000000, 0.095400855366550 ] # b* - [ 0.135531616579013, 0.131171052341070, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.378352190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.623633280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.482086310000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.981107860000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.252548720000000, 0.250000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.018892140000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.747451280000000, 0.250000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.252548720000000, 0.750000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.981107860000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.747451280000000, 0.750000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.018892140000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.481107860000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.752548720000000, 0.750000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.518892140000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.247451280000000, 0.750000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 17 coordinates: [ 0.752548720000000, 0.250000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.481107860000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.247451280000000, 0.250000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.518892140000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 12 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.857812550000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.142187450000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.750000000000000, 0.357812550000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.642187450000000 ] mass: 6.941000 reduced_to: 24supercell: lattice: - [ 14.756704380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.247266560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.482086310000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.490553930000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.490553930000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.990553930000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.990553930000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.126274360000000, 0.125000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.626274360000000, 0.125000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.126274360000000, 0.625000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.626274360000000, 0.625000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.009446070000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.009446070000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.509446070000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.509446070000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.373725640000000, 0.125000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.873725640000000, 0.125000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.373725640000000, 0.625000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.873725640000000, 0.625000000000000, 0.003963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.126274360000000, 0.375000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.626274360000000, 0.375000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.126274360000000, 0.875000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.626274360000000, 0.875000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.490553930000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.490553930000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.990553930000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.990553930000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.373725640000000, 0.375000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.873725640000000, 0.375000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.373725640000000, 0.875000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.873725640000000, 0.875000000000000, 0.996036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.000000000000000, 0.009446070000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.009446070000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.509446070000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.509446070000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.250000000000000, 0.240553930000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.240553930000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.740553930000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.740553930000000, 0.245204520000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.376274360000000, 0.375000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.876274360000000, 0.375000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.376274360000000, 0.875000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.876274360000000, 0.875000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.259446070000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.259446070000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.759446070000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.759446070000000, 0.745204520000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.123725640000000, 0.375000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.623725640000000, 0.375000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.123725640000000, 0.875000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.623725640000000, 0.875000000000000, 0.503963010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 65 coordinates: [ 0.376274360000000, 0.125000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 66 coordinates: [ 0.876274360000000, 0.125000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 67 coordinates: [ 0.376274360000000, 0.625000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 68 coordinates: [ 0.876274360000000, 0.625000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.240553930000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 70 coordinates: [ 0.500000000000000, 0.240553930000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 71 coordinates: [ 0.000000000000000, 0.740553930000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 72 coordinates: [ 0.500000000000000, 0.740553930000000, 0.254795480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 73 coordinates: [ 0.123725640000000, 0.125000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.623725640000000, 0.125000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.123725640000000, 0.625000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.623725640000000, 0.625000000000000, 0.496036990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.250000000000000, 0.259446070000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 78 coordinates: [ 0.750000000000000, 0.259446070000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 79 coordinates: [ 0.250000000000000, 0.759446070000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 80 coordinates: [ 0.750000000000000, 0.759446070000000, 0.754795480000000 ] mass: 35.453000 reduced_to: 45 - symbol: Li # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.857812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 82 coordinates: [ 0.500000000000000, 0.125000000000000, 0.857812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 83 coordinates: [ 0.000000000000000, 0.625000000000000, 0.857812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 84 coordinates: [ 0.500000000000000, 0.625000000000000, 0.857812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 85 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 86 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 87 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 88 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 89 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 90 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 91 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 92 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 93 coordinates: [ 0.000000000000000, 0.375000000000000, 0.142187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 94 coordinates: [ 0.500000000000000, 0.375000000000000, 0.142187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 95 coordinates: [ 0.000000000000000, 0.875000000000000, 0.142187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 96 coordinates: [ 0.500000000000000, 0.875000000000000, 0.142187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 97 coordinates: [ 0.250000000000000, 0.375000000000000, 0.357812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 98 coordinates: [ 0.750000000000000, 0.375000000000000, 0.357812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 99 coordinates: [ 0.250000000000000, 0.875000000000000, 0.357812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 100 coordinates: [ 0.750000000000000, 0.875000000000000, 0.357812550000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 101 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 102 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 103 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 104 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 105 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 106 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 107 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 108 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 89 - symbol: Li # 109 coordinates: [ 0.250000000000000, 0.125000000000000, 0.642187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 110 coordinates: [ 0.750000000000000, 0.125000000000000, 0.642187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 111 coordinates: [ 0.250000000000000, 0.625000000000000, 0.642187450000000 ] mass: 6.941000 reduced_to: 93 - symbol: Li # 112 coordinates: [ 0.750000000000000, 0.625000000000000, 0.642187450000000 ] mass: 6.941000 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 1.928079930000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.582628590000000, -0.156566070000000 ] - [ 0.000000000000000, -0.148326580000000, 2.250613240000000 ]- # 2 (Cd) - [ 1.928079930000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.582628590000000, 0.156566070000000 ] - [ -0.000000000000000, 0.148326580000000, 2.250613240000000 ]- # 3 (Cl) - [ -0.880383060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.126671420000000, -0.089240000000000 ] - [ -0.000000000000000, -0.107391530000000, -1.302850190000000 ]- # 4 (Cl) - [ -1.280576900000000, 0.000000000000000, -0.148800100000000 ] - [ 0.000000000000000, -1.266141490000000, -0.000000000000000 ] - [ -0.128449350000000, -0.000000000000000, -0.967390640000000 ]- # 5 (Cl) - [ -0.880383060000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.126671420000000, 0.089240000000000 ] - [ -0.000000000000000, 0.107391530000000, -1.302850190000000 ]- # 6 (Cl) - 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