# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1a13a7f-e181-49ca-881b-c9f7011e6415/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 CsTiCu3Se4 / P2_1/m (11) / materials id 570706](https://mdr.nims.go.jp/datasets/3d6698b2-8249-4029-b477-656be8b43af6) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.720310570000000, 0.000000000000000, 0.004528420000000 ] # a - [ 0.000000000000000, 7.635182000000000, 0.000000000000000 ] # b - [ -2.846762550000000, 0.000000000000000, 9.691113860000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.802600320000000, 0.250000000000000, 0.119298010000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.197399680000000, 0.750000000000000, 0.880701990000000 ] mass: 132.905452 - symbol: Ti # 3 coordinates: [ 0.148287480000000, 0.750000000000000, 0.295093230000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.851712520000000, 0.250000000000000, 0.704906770000000 ] mass: 47.867000 - symbol: Cu # 5 coordinates: [ 0.720422360000000, 0.510566060000000, 0.498410400000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.653778390000000, 0.750000000000000, 0.304402090000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.346221610000000, 0.250000000000000, 0.695597910000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.279577640000000, 0.489433940000000, 0.501589600000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.279577640000000, 0.010566060000000, 0.501589600000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.720422360000000, 0.989433940000000, 0.498410400000000 ] mass: 63.546000 - symbol: Se # 11 coordinates: [ 0.388394660000000, 0.492021390000000, 0.286395840000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.611605340000000, 0.992021390000000, 0.713604160000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.388394660000000, 0.007978610000000, 0.286395840000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.611605340000000, 0.507978610000000, 0.713604160000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.972850460000000, 0.250000000000000, 0.490949440000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.027149540000000, 0.750000000000000, 0.509050560000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.197094310000000, 0.250000000000000, 0.895304330000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.802905690000000, 0.750000000000000, 0.104695670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.174775040287949, 0.000000000000000, 0.051340129375642 ] # a* - [ 0.000000000000000, 0.130972647410370, 0.000000000000000 ] # b* - [ -0.000081668092995, 0.000000000000000, 0.103163323099305 ] # c*unit_cell: lattice: - [ 5.720310570000000, 0.000000000000000, 0.004528420000000 ] # a - [ 0.000000000000000, 7.635182000000000, 0.000000000000000 ] # b - [ -2.846762550000000, 0.000000000000000, 9.691113860000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.802600320000000, 0.250000000000000, 0.119298010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.197399680000000, 0.750000000000000, 0.880701990000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.148287480000000, 0.750000000000000, 0.295093230000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.851712520000000, 0.250000000000000, 0.704906770000000 ] mass: 47.867000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.720422360000000, 0.510566060000000, 0.498410400000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.653778390000000, 0.750000000000000, 0.304402090000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.346221610000000, 0.250000000000000, 0.695597910000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.279577640000000, 0.489433940000000, 0.501589600000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.279577640000000, 0.010566060000000, 0.501589600000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.720422360000000, 0.989433940000000, 0.498410400000000 ] mass: 63.546000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.388394660000000, 0.492021390000000, 0.286395840000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.611605340000000, 0.992021390000000, 0.713604160000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.388394660000000, 0.007978610000000, 0.286395840000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.611605340000000, 0.507978610000000, 0.713604160000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.972850460000000, 0.250000000000000, 0.490949440000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.027149540000000, 0.750000000000000, 0.509050560000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.197094310000000, 0.250000000000000, 0.895304330000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.802905690000000, 0.750000000000000, 0.104695670000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 11.440621139999999, 0.000000000000000, 0.009056840000000 ] # a - [ 0.000000000000000, 15.270364000000001, 0.000000000000000 ] # b - [ -5.693525100000000, 0.000000000000000, 19.382227719999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.401300160000000, 0.125000000000000, 0.059649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.901300160000000, 0.125000000000000, 0.059649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.401300160000000, 0.625000000000000, 0.059649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.901300160000000, 0.625000000000000, 0.059649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.401300160000000, 0.125000000000000, 0.559649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.901300160000000, 0.125000000000000, 0.559649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.401300160000000, 0.625000000000000, 0.559649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.901300160000000, 0.625000000000000, 0.559649005000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.098699840000000, 0.375000000000000, 0.440350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.598699840000000, 0.375000000000000, 0.440350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.098699840000000, 0.875000000000000, 0.440350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.598699840000000, 0.875000000000000, 0.440350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.098699840000000, 0.375000000000000, 0.940350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.598699840000000, 0.375000000000000, 0.940350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.098699840000000, 0.875000000000000, 0.940350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.598699840000000, 0.875000000000000, 0.940350995000000 ] mass: 132.905452 reduced_to: 9 - symbol: Ti # 17 coordinates: [ 0.074143740000000, 0.375000000000000, 0.147546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.574143740000000, 0.375000000000000, 0.147546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.074143740000000, 0.875000000000000, 0.147546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.574143740000000, 0.875000000000000, 0.147546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.074143740000000, 0.375000000000000, 0.647546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 22 coordinates: [ 0.574143740000000, 0.375000000000000, 0.647546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 23 coordinates: [ 0.074143740000000, 0.875000000000000, 0.647546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 24 coordinates: [ 0.574143740000000, 0.875000000000000, 0.647546615000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 25 coordinates: [ 0.425856260000000, 0.125000000000000, 0.352453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.925856260000000, 0.125000000000000, 0.352453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.425856260000000, 0.625000000000000, 0.352453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.925856260000000, 0.625000000000000, 0.352453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.425856260000000, 0.125000000000000, 0.852453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 30 coordinates: [ 0.925856260000000, 0.125000000000000, 0.852453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 31 coordinates: [ 0.425856260000000, 0.625000000000000, 0.852453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 32 coordinates: [ 0.925856260000000, 0.625000000000000, 0.852453385000000 ] mass: 47.867000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.360211180000000, 0.255283030000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.860211180000000, 0.255283030000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.360211180000000, 0.755283030000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.860211180000000, 0.755283030000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.360211180000000, 0.255283030000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.860211180000000, 0.255283030000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.360211180000000, 0.755283030000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.860211180000000, 0.755283030000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.326889195000000, 0.375000000000000, 0.152201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.826889195000000, 0.375000000000000, 0.152201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.326889195000000, 0.875000000000000, 0.152201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.826889195000000, 0.875000000000000, 0.152201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.326889195000000, 0.375000000000000, 0.652201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.826889195000000, 0.375000000000000, 0.652201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.326889195000000, 0.875000000000000, 0.652201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.826889195000000, 0.875000000000000, 0.652201045000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.173110805000000, 0.125000000000000, 0.347798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.673110805000000, 0.125000000000000, 0.347798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.173110805000000, 0.625000000000000, 0.347798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.673110805000000, 0.625000000000000, 0.347798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.173110805000000, 0.125000000000000, 0.847798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.673110805000000, 0.125000000000000, 0.847798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.173110805000000, 0.625000000000000, 0.847798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.673110805000000, 0.625000000000000, 0.847798955000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.139788820000000, 0.244716970000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.639788820000000, 0.244716970000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.139788820000000, 0.744716970000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.639788820000000, 0.744716970000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.139788820000000, 0.244716970000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.639788820000000, 0.244716970000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.139788820000000, 0.744716970000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.639788820000000, 0.744716970000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.139788820000000, 0.005283030000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.639788820000000, 0.005283030000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.139788820000000, 0.505283030000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.639788820000000, 0.505283030000000, 0.250794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.139788820000000, 0.005283030000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.639788820000000, 0.005283030000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.139788820000000, 0.505283030000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.639788820000000, 0.505283030000000, 0.750794800000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.360211180000000, 0.494716970000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.860211180000000, 0.494716970000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.360211180000000, 0.994716970000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.860211180000000, 0.994716970000000, 0.249205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.360211180000000, 0.494716970000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.860211180000000, 0.494716970000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.360211180000000, 0.994716970000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.860211180000000, 0.994716970000000, 0.749205200000000 ] mass: 63.546000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.194197330000000, 0.246010695000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.694197330000000, 0.246010695000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.194197330000000, 0.746010695000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.694197330000000, 0.746010695000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.194197330000000, 0.246010695000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.694197330000000, 0.246010695000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.194197330000000, 0.746010695000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.694197330000000, 0.746010695000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.305802670000000, 0.496010695000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.805802670000000, 0.496010695000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.305802670000000, 0.996010695000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.805802670000000, 0.996010695000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.305802670000000, 0.496010695000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.805802670000000, 0.496010695000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.305802670000000, 0.996010695000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.805802670000000, 0.996010695000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.194197330000000, 0.003989305000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.694197330000000, 0.003989305000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.194197330000000, 0.503989305000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.694197330000000, 0.503989305000000, 0.143197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.194197330000000, 0.003989305000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.694197330000000, 0.003989305000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.194197330000000, 0.503989305000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.694197330000000, 0.503989305000000, 0.643197920000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.305802670000000, 0.253989305000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.805802670000000, 0.253989305000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.305802670000000, 0.753989305000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.805802670000000, 0.753989305000000, 0.356802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.305802670000000, 0.253989305000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.805802670000000, 0.253989305000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.305802670000000, 0.753989305000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.805802670000000, 0.753989305000000, 0.856802080000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 113 coordinates: [ 0.486425230000000, 0.125000000000000, 0.245474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.986425230000000, 0.125000000000000, 0.245474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.486425230000000, 0.625000000000000, 0.245474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.986425230000000, 0.625000000000000, 0.245474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.486425230000000, 0.125000000000000, 0.745474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.986425230000000, 0.125000000000000, 0.745474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.486425230000000, 0.625000000000000, 0.745474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.986425230000000, 0.625000000000000, 0.745474720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.013574770000000, 0.375000000000000, 0.254525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.513574770000000, 0.375000000000000, 0.254525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.013574770000000, 0.875000000000000, 0.254525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.513574770000000, 0.875000000000000, 0.254525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.013574770000000, 0.375000000000000, 0.754525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.513574770000000, 0.375000000000000, 0.754525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.013574770000000, 0.875000000000000, 0.754525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.513574770000000, 0.875000000000000, 0.754525280000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 129 coordinates: [ 0.098547155000000, 0.125000000000000, 0.447652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 130 coordinates: [ 0.598547155000000, 0.125000000000000, 0.447652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 131 coordinates: [ 0.098547155000000, 0.625000000000000, 0.447652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 132 coordinates: [ 0.598547155000000, 0.625000000000000, 0.447652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 133 coordinates: [ 0.098547155000000, 0.125000000000000, 0.947652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 134 coordinates: [ 0.598547155000000, 0.125000000000000, 0.947652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 135 coordinates: [ 0.098547155000000, 0.625000000000000, 0.947652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 136 coordinates: [ 0.598547155000000, 0.625000000000000, 0.947652165000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 137 coordinates: [ 0.401452845000000, 0.375000000000000, 0.052347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 138 coordinates: [ 0.901452845000000, 0.375000000000000, 0.052347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 139 coordinates: [ 0.401452845000000, 0.875000000000000, 0.052347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 140 coordinates: [ 0.901452845000000, 0.875000000000000, 0.052347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 141 coordinates: [ 0.401452845000000, 0.375000000000000, 0.552347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 142 coordinates: [ 0.901452845000000, 0.375000000000000, 0.552347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 143 coordinates: [ 0.401452845000000, 0.875000000000000, 0.552347835000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 144 coordinates: [ 0.901452845000000, 0.875000000000000, 0.552347835000000 ] mass: 78.960000 reduced_to: 137born_effective_charge:- # 1 (Cs) - [ 1.427051080000000, 0.000000000000000, -0.025660380000000 ] - [ 0.000000000000000, 1.459682650000000, 0.000000000000000 ] - [ 0.006263020000000, 0.000000000000000, 1.852619700000000 ]- # 2 (Cs) - [ 1.427051080000000, 0.000000000000000, -0.025660380000000 ] - [ 0.000000000000000, 1.459682650000000, 0.000000000000000 ] - [ 0.006263020000000, 0.000000000000000, 1.852619700000000 ]- # 3 (Ti) - [ 2.506906800000000, 0.000000000000000, -0.231592720000000 ] - [ 0.000000000000000, 1.432972350000000, 0.000000000000000 ] - [ 0.727311950000000, 0.000000000000000, 1.181529510000000 ]- # 4 (Ti) - [ 2.506906800000000, 0.000000000000000, -0.231592720000000 ] - [ 0.000000000000000, 1.432972350000000, 0.000000000000000 ] - [ 0.727311950000000, 0.000000000000000, 1.181529510000000 ]- # 5 (Cu) - [ 1.201377580000000, 0.022778280000000, 0.037166250000000 ] - [ 0.138377040000000, 0.911614950000000, -0.134007550000000 ] - [ -0.001203410000000, -0.036635400000000, 0.314595360000000 ]- # 6 (Cu) - [ 0.352207680000000, 0.000000000000000, 0.024022410000000 ] - [ 0.000000000000000, 0.511958600000000, 0.000000000000000 ] - [ -0.103922530000000, 0.000000000000000, 0.330244810000000 ]- # 7 (Cu) - [ 0.352207680000000, 0.000000000000000, 0.024022410000000 ] - [ 0.000000000000000, 0.511958600000000, 0.000000000000000 ] - [ -0.103922530000000, 0.000000000000000, 0.330244810000000 ]- # 8 (Cu) - [ 1.201377580000000, 0.022778280000000, 0.037166250000000 ] - [ 0.138377040000000, 0.911614950000000, -0.134007550000000 ] - [ -0.001203410000000, -0.036635400000000, 0.314595360000000 ]- # 9 (Cu) - [ 1.201377580000000, -0.022778280000000, 0.037166250000000 ] - [ -0.138377040000000, 0.911614950000000, 0.134007550000000 ] - [ -0.001203410000000, 0.036635400000000, 0.314595360000000 ]- # 10 (Cu) - [ 1.201377580000000, -0.022778280000000, 0.037166250000000 ] - [ -0.138377040000000, 0.911614950000000, 0.134007550000000 ] - [ -0.001203410000000, 0.036635400000000, 0.314595360000000 ]- # 11 (Se) - [ -1.646017580000000, 0.878034960000000, 0.152619150000000 ] - [ 0.357627460000000, -1.645311480000000, -0.161344770000000 ] - [ -0.061734330000000, 0.161389320000000, -0.528261240000000 ]- # 12 (Se) - [ -1.646017580000000, -0.878034960000000, 0.152619150000000 ] - [ -0.357627460000000, -1.645311480000000, 0.161344770000000 ] - [ -0.061734330000000, -0.161389320000000, -0.528261240000000 ]- # 13 (Se) - [ -1.646017580000000, -0.878034960000000, 0.152619150000000 ] - 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