# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74f44b2d-b7e1-4dbd-b19e-6606871fad37/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 TbCl3 / P4_2/mnm (136) / materials id 570232](https://mdr.nims.go.jp/datasets/494121ea-47f8-4690-bf91-89c430c44aa8) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.398695540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.398695540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.575451870000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.672059260000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.327940740000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.827940740000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.172059260000000 ] mass: 158.925350 - symbol: Cl # 5 coordinates: [ 0.791775540000000, 0.208224460000000, 0.830413290000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.190899430000000, 0.809100570000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.708224460000000, 0.708224460000000, 0.330413290000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.809100570000000, 0.190899430000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.208224460000000, 0.791775540000000, 0.169586710000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.291775540000000, 0.291775540000000, 0.669586710000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.208224460000000, 0.791775540000000, 0.830413290000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.791775540000000, 0.208224460000000, 0.169586710000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.309100570000000, 0.309100570000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.291775540000000, 0.291775540000000, 0.330413290000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.690899430000000, 0.690899430000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.708224460000000, 0.708224460000000, 0.669586710000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.156281853660442, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156281853660442, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086389716032744 ] # c*unit_cell: lattice: - [ 6.398695540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.398695540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.575451870000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.672059260000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.327940740000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.827940740000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.172059260000000 ] mass: 158.925350 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.791775540000000, 0.208224460000000, 0.830413290000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.190899430000000, 0.809100570000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.708224460000000, 0.708224460000000, 0.330413290000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.809100570000000, 0.190899430000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.208224460000000, 0.791775540000000, 0.169586710000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.291775540000000, 0.291775540000000, 0.669586710000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.208224460000000, 0.791775540000000, 0.830413290000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.791775540000000, 0.208224460000000, 0.169586710000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.309100570000000, 0.309100570000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.291775540000000, 0.291775540000000, 0.330413290000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.690899430000000, 0.690899430000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.708224460000000, 0.708224460000000, 0.669586710000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 12.797391080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.797391080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.150903740000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.336029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.336029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.336029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.836029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.836029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.836029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.836029630000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.163970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.163970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.163970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.663970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.663970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.663970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663970370000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.413970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.413970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.413970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.413970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.913970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.913970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.913970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.913970370000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.086029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.086029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.086029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.086029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.586029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.586029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.586029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.586029630000000 ] mass: 158.925350 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.395887770000000, 0.104112230000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.895887770000000, 0.104112230000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.395887770000000, 0.604112230000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.895887770000000, 0.604112230000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.395887770000000, 0.104112230000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.895887770000000, 0.104112230000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.395887770000000, 0.604112230000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.895887770000000, 0.604112230000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.095449715000000, 0.404550285000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.595449715000000, 0.404550285000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.095449715000000, 0.904550285000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.595449715000000, 0.904550285000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.095449715000000, 0.404550285000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.595449715000000, 0.404550285000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.095449715000000, 0.904550285000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.595449715000000, 0.904550285000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.354112230000000, 0.354112230000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.854112230000000, 0.354112230000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.354112230000000, 0.854112230000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.854112230000000, 0.854112230000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.354112230000000, 0.354112230000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.854112230000000, 0.354112230000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.354112230000000, 0.854112230000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.854112230000000, 0.854112230000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.404550285000000, 0.095449715000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.904550285000000, 0.095449715000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.404550285000000, 0.595449715000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.904550285000000, 0.595449715000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.404550285000000, 0.095449715000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.904550285000000, 0.095449715000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.404550285000000, 0.595449715000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.904550285000000, 0.595449715000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.104112230000000, 0.395887770000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.604112230000000, 0.395887770000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.104112230000000, 0.895887770000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.604112230000000, 0.895887770000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.104112230000000, 0.395887770000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.604112230000000, 0.395887770000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.104112230000000, 0.895887770000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.604112230000000, 0.895887770000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.145887770000000, 0.145887770000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.645887770000000, 0.145887770000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.145887770000000, 0.645887770000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.645887770000000, 0.645887770000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.145887770000000, 0.145887770000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.645887770000000, 0.145887770000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.145887770000000, 0.645887770000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.645887770000000, 0.645887770000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.104112230000000, 0.395887770000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.604112230000000, 0.395887770000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.104112230000000, 0.895887770000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.604112230000000, 0.895887770000000, 0.415206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.104112230000000, 0.395887770000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.604112230000000, 0.395887770000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.104112230000000, 0.895887770000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.604112230000000, 0.895887770000000, 0.915206645000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.395887770000000, 0.104112230000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.895887770000000, 0.104112230000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.395887770000000, 0.604112230000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.895887770000000, 0.604112230000000, 0.084793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.395887770000000, 0.104112230000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.895887770000000, 0.104112230000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.395887770000000, 0.604112230000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.895887770000000, 0.604112230000000, 0.584793355000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.154550285000000, 0.154550285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.654550285000000, 0.154550285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.154550285000000, 0.654550285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.654550285000000, 0.654550285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.154550285000000, 0.154550285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.654550285000000, 0.154550285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.154550285000000, 0.654550285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.654550285000000, 0.654550285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.145887770000000, 0.145887770000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.645887770000000, 0.145887770000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.145887770000000, 0.645887770000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.645887770000000, 0.645887770000000, 0.165206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.145887770000000, 0.145887770000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 110 coordinates: [ 0.645887770000000, 0.145887770000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 111 coordinates: [ 0.145887770000000, 0.645887770000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 112 coordinates: [ 0.645887770000000, 0.645887770000000, 0.665206645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 113 coordinates: [ 0.345449715000000, 0.345449715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.845449715000000, 0.345449715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.345449715000000, 0.845449715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.845449715000000, 0.845449715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.345449715000000, 0.345449715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 118 coordinates: [ 0.845449715000000, 0.345449715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 119 coordinates: [ 0.345449715000000, 0.845449715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 120 coordinates: [ 0.845449715000000, 0.845449715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 121 coordinates: [ 0.354112230000000, 0.354112230000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 122 coordinates: [ 0.854112230000000, 0.354112230000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 123 coordinates: [ 0.354112230000000, 0.854112230000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 124 coordinates: [ 0.854112230000000, 0.854112230000000, 0.334793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 125 coordinates: [ 0.354112230000000, 0.354112230000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 126 coordinates: [ 0.854112230000000, 0.354112230000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 127 coordinates: [ 0.354112230000000, 0.854112230000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 128 coordinates: [ 0.854112230000000, 0.854112230000000, 0.834793355000000 ] mass: 35.453000 reduced_to: 121born_effective_charge:- # 1 (Tb) - [ 3.756312610000000, 0.282605620000000, 0.000000000000000 ] - [ 0.282605620000000, 3.756312610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970439270000000 ]- # 2 (Tb) - [ 3.756312610000000, 0.282605620000000, 0.000000000000000 ] - [ 0.282605620000000, 3.756312610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970439270000000 ]- # 3 (Tb) - [ 3.756312610000000, -0.282605620000000, 0.000000000000000 ] - [ -0.282605620000000, 3.756312610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970439270000000 ]- # 4 (Tb) - [ 3.756312610000000, -0.282605620000000, 0.000000000000000 ] - [ -0.282605620000000, 3.756312610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970439270000000 ]- # 5 (Cl) - [ -1.483684550000000, 0.942193580000000, 0.498555700000000 ] - [ 0.942193580000000, -1.483684550000000, -0.498555700000000 ] - [ 0.510367250000000, -0.510367250000000, -0.999305030000000 ]- # 6 (Cl) - [ -0.788943510000000, 0.269762540000000, 0.000000000000000 ] - [ 0.269762540000000, -0.788943510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.971829200000000 ]- # 7 (Cl) - [ -1.483684550000000, -0.942193580000000, -0.498555700000000 ] - [ -0.942193580000000, -1.483684550000000, -0.498555700000000 ] - [ -0.510367250000000, -0.510367250000000, -0.999305030000000 ]- # 8 (Cl) - [ -0.788943510000000, 0.269762540000000, 0.000000000000000 ] - [ 0.269762540000000, -0.788943510000000, 0.000000000000000 ] - 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