# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15f6e38d-91c5-4cef-ae8a-319eb307e4df/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 CsCu2Cl3 / Cmcm (63) / materials id 23065](https://mdr.nims.go.jp/datasets/308df2bc-b64d-461d-b38e-067278819594) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.829520970000000, -5.973999635000000, 0.000000000000000 ] # a - [ 4.829520970000000, 5.973999635000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.160445099999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.103738070000000, 0.896261930000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.896261930000000, 0.103738070000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.157499980000000, 0.407485500000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.842500020000000, 0.592514500000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.592514500000000, 0.842500020000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.407485500000000, 0.157499980000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cu # 7 coordinates: [ 0.171253370000000, 0.171253370000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.828746630000000, 0.828746630000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.828746630000000, 0.828746630000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.171253370000000, 0.171253370000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cs # 11 coordinates: [ 0.693066050000000, 0.306933950000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.306933950000000, 0.693066050000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.103529936634689, -0.083696021183302, 0.000000000000000 ] # a* - [ 0.103529936634689, 0.083696021183302, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193781734060110 ] # c*unit_cell: lattice: - [ 9.659041940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.947999270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.160445100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.396261930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.603738070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.282492740000000, 0.124992760000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.717507260000000, 0.875007240000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.717507260000000, 0.124992760000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.282492740000000, 0.875007240000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.896261930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.103738070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.782492740000000, 0.624992760000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.217507260000000, 0.375007240000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.217507260000000, 0.624992760000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.782492740000000, 0.375007240000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.171253370000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.828746630000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.828746630000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.171253370000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.671253370000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.328746630000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 19 coordinates: [ 0.328746630000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 20 coordinates: [ 0.671253370000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.806933950000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.193066050000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.306933950000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.693066050000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 19.318083880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.947999270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.481335299999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.396261930000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.396261930000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.396261930000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.396261930000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.396261930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.396261930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.603738070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.603738070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.603738070000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.750000000000000, 0.603738070000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.250000000000000, 0.603738070000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 7 - 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symbol: Cl # 21 coordinates: [ 0.358753630000000, 0.875007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.858753630000000, 0.875007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.358753630000000, 0.875007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.858753630000000, 0.875007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.358753630000000, 0.124992760000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.858753630000000, 0.124992760000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.358753630000000, 0.124992760000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.858753630000000, 0.124992760000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.358753630000000, 0.124992760000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - 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symbol: Cl # 57 coordinates: [ 0.108753630000000, 0.375007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 58 coordinates: [ 0.608753630000000, 0.375007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 59 coordinates: [ 0.108753630000000, 0.375007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 60 coordinates: [ 0.608753630000000, 0.375007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 61 coordinates: [ 0.108753630000000, 0.624992760000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 62 coordinates: [ 0.608753630000000, 0.624992760000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 63 coordinates: [ 0.108753630000000, 0.624992760000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 64 coordinates: [ 0.608753630000000, 0.624992760000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 65 coordinates: [ 0.108753630000000, 0.624992760000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 66 coordinates: [ 0.608753630000000, 0.624992760000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 67 coordinates: [ 0.391246370000000, 0.375007240000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 68 coordinates: [ 0.891246370000000, 0.375007240000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 69 coordinates: [ 0.391246370000000, 0.375007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 70 coordinates: [ 0.891246370000000, 0.375007240000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 71 coordinates: [ 0.391246370000000, 0.375007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 72 coordinates: [ 0.891246370000000, 0.375007240000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cu # 73 coordinates: [ 0.085626685000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.585626685000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.085626685000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.585626685000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.085626685000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.585626685000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.414373315000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.914373315000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.414373315000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.914373315000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 83 coordinates: [ 0.414373315000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 84 coordinates: [ 0.914373315000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 85 coordinates: [ 0.414373315000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.914373315000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.414373315000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.914373315000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.414373315000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 90 coordinates: [ 0.914373315000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 91 coordinates: [ 0.085626685000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.585626685000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.085626685000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.585626685000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.085626685000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.585626685000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 97 coordinates: [ 0.335626685000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 98 coordinates: [ 0.835626685000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 99 coordinates: [ 0.335626685000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 100 coordinates: [ 0.835626685000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 101 coordinates: [ 0.335626685000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 102 coordinates: [ 0.835626685000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 103 coordinates: [ 0.164373315000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 104 coordinates: [ 0.664373315000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 105 coordinates: [ 0.164373315000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 106 coordinates: [ 0.664373315000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 107 coordinates: [ 0.164373315000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 108 coordinates: [ 0.664373315000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 109 coordinates: [ 0.164373315000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 110 coordinates: [ 0.664373315000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 111 coordinates: [ 0.164373315000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 112 coordinates: [ 0.664373315000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 113 coordinates: [ 0.164373315000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 114 coordinates: [ 0.664373315000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 115 coordinates: [ 0.335626685000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 116 coordinates: [ 0.835626685000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 117 coordinates: [ 0.335626685000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 118 coordinates: [ 0.835626685000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 119 coordinates: [ 0.335626685000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 120 coordinates: [ 0.835626685000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 91 - symbol: Cs # 121 coordinates: [ 0.250000000000000, 0.806933950000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.750000000000000, 0.806933950000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.250000000000000, 0.806933950000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.750000000000000, 0.806933950000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.250000000000000, 0.806933950000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.750000000000000, 0.806933950000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.250000000000000, 0.193066050000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.750000000000000, 0.193066050000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.250000000000000, 0.193066050000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.750000000000000, 0.193066050000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.250000000000000, 0.193066050000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.750000000000000, 0.193066050000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.000000000000000, 0.306933950000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.306933950000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 135 coordinates: [ 0.000000000000000, 0.306933950000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 136 coordinates: [ 0.500000000000000, 0.306933950000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 137 coordinates: [ 0.000000000000000, 0.306933950000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 138 coordinates: [ 0.500000000000000, 0.306933950000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 139 coordinates: [ 0.000000000000000, 0.693066050000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.693066050000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 141 coordinates: [ 0.000000000000000, 0.693066050000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 142 coordinates: [ 0.500000000000000, 0.693066050000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 143 coordinates: [ 0.000000000000000, 0.693066050000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 144 coordinates: [ 0.500000000000000, 0.693066050000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 127born_effective_charge:- # 1 (Cl) - 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