# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a498c3a-b47b-483f-a234-872fafa01bfa/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 CsCu2ICl2 / P2_1/m (11) / materials id 579536](https://mdr.nims.go.jp/datasets/f6edc065-6561-438e-8842-543493eae109) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.484004080000000, 0.000000000000000, -0.022882650000000 ] # a - [ 0.000000000000000, 5.394214649999999, 0.000000000000000 ] # b - [ -2.964477650000000, 0.000000000000000, 8.089234720000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.671906980000000, 0.250000000000000, 0.865667390000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.328093020000000, 0.750000000000000, 0.134332610000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.886876540000000, 0.501369500000000, 0.351746210000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.886876540000000, 0.998630500000000, 0.351746210000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.113123460000000, 0.001369500000000, 0.648253790000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.113123460000000, 0.498630500000000, 0.648253790000000 ] mass: 63.546000 - symbol: I # 7 coordinates: [ 0.795859240000000, 0.750000000000000, 0.578893770000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.204140760000000, 0.250000000000000, 0.421106230000000 ] mass: 126.904470 - symbol: Cl # 9 coordinates: [ 0.866302160000000, 0.750000000000000, 0.125083160000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.382284070000000, 0.750000000000000, 0.754595240000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.133697840000000, 0.250000000000000, 0.874916840000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.617715930000000, 0.250000000000000, 0.245404760000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.133768200723906, 0.000000000000000, 0.049022293832850 ] # a* - [ 0.000000000000000, 0.185383798177182, 0.000000000000000 ] # b* - [ 0.000378400556325, 0.000000000000000, 0.123759761540456 ] # c*unit_cell: lattice: - [ 7.484004080000000, 0.000000000000000, -0.022882650000000 ] # a - [ 0.000000000000000, 5.394214650000000, 0.000000000000000 ] # b - [ -2.964477650000000, 0.000000000000000, 8.089234720000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.671906980000000, 0.250000000000000, 0.865667390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.328093020000000, 0.750000000000000, 0.134332610000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.886876540000000, 0.501369500000000, 0.351746210000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.886876540000000, 0.998630500000000, 0.351746210000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.113123460000000, 0.001369500000000, 0.648253790000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.113123460000000, 0.498630500000000, 0.648253790000000 ] mass: 63.546000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.795859240000000, 0.750000000000000, 0.578893770000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.204140760000000, 0.250000000000000, 0.421106230000000 ] mass: 126.904470 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.866302160000000, 0.750000000000000, 0.125083160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.382284070000000, 0.750000000000000, 0.754595240000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.133697840000000, 0.250000000000000, 0.874916840000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.617715930000000, 0.250000000000000, 0.245404760000000 ] mass: 35.453000 reduced_to: 12supercell: lattice: - [ 14.968008160000000, 0.000000000000000, -0.045765300000000 ] # a - [ 0.000000000000000, 16.182643949999999, 0.000000000000000 ] # b - [ -5.928955300000000, 0.000000000000000, 16.178469440000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.335953490000000, 0.083333333333333, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.835953490000000, 0.083333333333333, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.335953490000000, 0.416666666666667, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.835953490000000, 0.416666666666667, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.335953490000000, 0.750000000000000, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.835953490000000, 0.750000000000000, 0.432833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.335953490000000, 0.083333333333333, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.835953490000000, 0.083333333333333, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.335953490000000, 0.416666666666667, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.835953490000000, 0.416666666666667, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.335953490000000, 0.750000000000000, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.835953490000000, 0.750000000000000, 0.932833695000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.164046510000000, 0.250000000000000, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.664046510000000, 0.250000000000000, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.164046510000000, 0.583333333333333, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.664046510000000, 0.583333333333333, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.164046510000000, 0.916666666666667, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.664046510000000, 0.916666666666667, 0.067166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.164046510000000, 0.250000000000000, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.664046510000000, 0.250000000000000, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.164046510000000, 0.583333333333333, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.664046510000000, 0.583333333333333, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.164046510000000, 0.916666666666667, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.664046510000000, 0.916666666666667, 0.567166305000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cu # 25 coordinates: [ 0.443438270000000, 0.167123166666667, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.943438270000000, 0.167123166666667, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.443438270000000, 0.500456500000000, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.943438270000000, 0.500456500000000, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.443438270000000, 0.833789833333333, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.943438270000000, 0.833789833333333, 0.175873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.443438270000000, 0.167123166666667, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.943438270000000, 0.167123166666667, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.443438270000000, 0.500456500000000, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 34 coordinates: [ 0.943438270000000, 0.500456500000000, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 35 coordinates: [ 0.443438270000000, 0.833789833333333, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 36 coordinates: [ 0.943438270000000, 0.833789833333333, 0.675873105000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 37 coordinates: [ 0.443438270000000, 0.332876833333333, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.943438270000000, 0.332876833333333, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.443438270000000, 0.666210166666667, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.943438270000000, 0.666210166666667, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.443438270000000, 0.999543500000000, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.943438270000000, 0.999543500000000, 0.175873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.443438270000000, 0.332876833333333, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.943438270000000, 0.332876833333333, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.443438270000000, 0.666210166666667, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.943438270000000, 0.666210166666667, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.443438270000000, 0.999543500000000, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.943438270000000, 0.999543500000000, 0.675873105000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.056561730000000, 0.000456500000000, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.556561730000000, 0.000456500000000, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.056561730000000, 0.333789833333333, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.556561730000000, 0.333789833333333, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.056561730000000, 0.667123166666667, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.556561730000000, 0.667123166666667, 0.324126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.056561730000000, 0.000456500000000, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.556561730000000, 0.000456500000000, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.056561730000000, 0.333789833333333, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.556561730000000, 0.333789833333333, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.056561730000000, 0.667123166666667, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.556561730000000, 0.667123166666667, 0.824126895000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 61 coordinates: [ 0.056561730000000, 0.166210166666667, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.556561730000000, 0.166210166666667, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.056561730000000, 0.499543500000000, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.556561730000000, 0.499543500000000, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.056561730000000, 0.832876833333333, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 66 coordinates: [ 0.556561730000000, 0.832876833333333, 0.324126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 67 coordinates: [ 0.056561730000000, 0.166210166666667, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 68 coordinates: [ 0.556561730000000, 0.166210166666667, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 69 coordinates: [ 0.056561730000000, 0.499543500000000, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 70 coordinates: [ 0.556561730000000, 0.499543500000000, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 71 coordinates: [ 0.056561730000000, 0.832876833333333, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 72 coordinates: [ 0.556561730000000, 0.832876833333333, 0.824126895000000 ] mass: 63.546000 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.397929620000000, 0.250000000000000, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.897929620000000, 0.250000000000000, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.397929620000000, 0.583333333333333, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.897929620000000, 0.583333333333333, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.397929620000000, 0.916666666666667, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.897929620000000, 0.916666666666667, 0.289446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.397929620000000, 0.250000000000000, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.897929620000000, 0.250000000000000, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.397929620000000, 0.583333333333333, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.897929620000000, 0.583333333333333, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.397929620000000, 0.916666666666667, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.897929620000000, 0.916666666666667, 0.789446885000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.102070380000000, 0.083333333333333, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.602070380000000, 0.083333333333333, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.102070380000000, 0.416666666666667, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.602070380000000, 0.416666666666667, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.102070380000000, 0.750000000000000, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.602070380000000, 0.750000000000000, 0.210553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.102070380000000, 0.083333333333333, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.602070380000000, 0.083333333333333, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.102070380000000, 0.416666666666667, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.602070380000000, 0.416666666666667, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.102070380000000, 0.750000000000000, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.602070380000000, 0.750000000000000, 0.710553115000000 ] mass: 126.904470 reduced_to: 85 - symbol: Cl # 97 coordinates: [ 0.433151080000000, 0.250000000000000, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.933151080000000, 0.250000000000000, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.433151080000000, 0.583333333333333, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.933151080000000, 0.583333333333333, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.433151080000000, 0.916666666666667, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.933151080000000, 0.916666666666667, 0.062541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.433151080000000, 0.250000000000000, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.933151080000000, 0.250000000000000, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.433151080000000, 0.583333333333333, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.933151080000000, 0.583333333333333, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.433151080000000, 0.916666666666667, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.933151080000000, 0.916666666666667, 0.562541580000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.191142035000000, 0.250000000000000, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.691142035000000, 0.250000000000000, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.191142035000000, 0.583333333333333, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.691142035000000, 0.583333333333333, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.191142035000000, 0.916666666666667, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.691142035000000, 0.916666666666667, 0.377297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.191142035000000, 0.250000000000000, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.691142035000000, 0.250000000000000, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.191142035000000, 0.583333333333333, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.691142035000000, 0.583333333333333, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.191142035000000, 0.916666666666667, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.691142035000000, 0.916666666666667, 0.877297620000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 121 coordinates: [ 0.066848920000000, 0.083333333333333, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 122 coordinates: [ 0.566848920000000, 0.083333333333333, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 123 coordinates: [ 0.066848920000000, 0.416666666666667, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 124 coordinates: [ 0.566848920000000, 0.416666666666667, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 125 coordinates: [ 0.066848920000000, 0.750000000000000, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 126 coordinates: [ 0.566848920000000, 0.750000000000000, 0.437458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 127 coordinates: [ 0.066848920000000, 0.083333333333333, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 128 coordinates: [ 0.566848920000000, 0.083333333333333, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 129 coordinates: [ 0.066848920000000, 0.416666666666667, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 130 coordinates: [ 0.566848920000000, 0.416666666666667, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 131 coordinates: [ 0.066848920000000, 0.750000000000000, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 132 coordinates: [ 0.566848920000000, 0.750000000000000, 0.937458420000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 133 coordinates: [ 0.308857965000000, 0.083333333333333, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 134 coordinates: [ 0.808857965000000, 0.083333333333333, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 135 coordinates: [ 0.308857965000000, 0.416666666666667, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 136 coordinates: [ 0.808857965000000, 0.416666666666667, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 137 coordinates: [ 0.308857965000000, 0.750000000000000, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 138 coordinates: [ 0.808857965000000, 0.750000000000000, 0.122702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 139 coordinates: [ 0.308857965000000, 0.083333333333333, 0.622702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 140 coordinates: [ 0.808857965000000, 0.083333333333333, 0.622702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 141 coordinates: [ 0.308857965000000, 0.416666666666667, 0.622702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 142 coordinates: [ 0.808857965000000, 0.416666666666667, 0.622702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 143 coordinates: [ 0.308857965000000, 0.750000000000000, 0.622702380000000 ] mass: 35.453000 reduced_to: 133 - symbol: Cl # 144 coordinates: [ 0.808857965000000, 0.750000000000000, 0.622702380000000 ] mass: 35.453000 reduced_to: 133born_effective_charge:- # 1 (Cs) - [ 1.502014240000000, 0.000000000000000, 0.001990520000000 ] - [ 0.000000000000000, 1.373844420000000, 0.000000000000000 ] - [ -0.005850840000000, 0.000000000000000, 1.516093120000000 ]- # 2 (Cs) - [ 1.502014240000001, 0.000000000000000, 0.001990520000000 ] - [ 0.000000000000000, 1.373844420000000, 0.000000000000000 ] - [ -0.005850840000000, 0.000000000000000, 1.516093120000000 ]- # 3 (Cu) - [ 0.748810470000000, 0.067618550000000, 0.017036330000000 ] - [ 0.012434430000000, 0.974343080000000, -0.016672880000000 ] - [ 0.061324720000000, -0.068861690000000, 0.865375760000000 ]- # 4 (Cu) - [ 0.748810470000000, -0.067618550000000, 0.017036330000000 ] - 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