# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/247bc49c-eecf-4e0b-8e1a-6e10f53710ee/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 CsLiBr2 / P4/nmm (129) / materials id 23057](https://mdr.nims.go.jp/datasets/f3cf061e-47d1-42c6-bfeb-02db11a27269) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.108727950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.108727950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.813984650000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083816910000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916183090000000 ] mass: 6.941000 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.663782870000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.336217130000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.299720100000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700279900000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.195743443336027, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195743443336027, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101895411055080 ] # c*unit_cell: lattice: - [ 5.108727950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.108727950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.813984650000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083816910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916183090000000 ] mass: 6.941000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.663782870000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.336217130000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.299720100000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700279900000000 ] mass: 132.905452 reduced_to: 8supercell: lattice: - [ 15.326183850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.326183850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.627969300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.041908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.541908455000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.458091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.958091545000000 ] mass: 6.941000 reduced_to: 19 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.331891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.831891435000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.168108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.668108565000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 91 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.149860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.649860050000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.350139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.850139950000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.850139950000000 ] mass: 132.905452 reduced_to: 127born_effective_charge:- # 1 (Li) - [ 1.178915320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.178915320000000, 0.000000000000000 ] - 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