# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bd5c4e4-0453-4d6d-a326-68a96084da17/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 LiInSe2 / I-42d (122) / materials id 20187](https://mdr.nims.go.jp/datasets/df6f291f-318f-4bba-9d22-6b1dd31e7b53) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.976343555000000, 2.976343555000000, 5.836580165000000 ] # a - [ 2.976343555000000, -2.976343555000000, 5.836580165000000 ] # b - [ 2.976343555000000, 2.976343555000000, -5.836580165000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Se # 3 coordinates: [ 0.615781150000000, 0.625000000000000, 0.490781150000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.375000000000000, 0.865781150000000, 0.990781150000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.134218850000000, 0.125000000000000, 0.509218850000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.875000000000000, 0.384218850000000, 0.009218850000000 ] mass: 78.960000 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.167991359451782, 0.085666603707138 ] # a* - [ 0.167991359451782, 0.000000000000000, 0.085666603707138 ] # b* - [ 0.167991359451782, 0.167991359451782, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.952687110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.952687110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.673160330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.240781150000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.240781150000000, 0.750000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.750000000000000, 0.759218850000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.759218850000000, 0.250000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.750000000000000, 0.740781150000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.740781150000000, 0.250000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.250000000000000, 0.259218850000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.259218850000000, 0.750000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 14supercell: lattice: - [ 11.905374220000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.905374220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.346320660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.125000000000000, 0.120390575000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.625000000000000, 0.120390575000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.125000000000000, 0.620390575000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.625000000000000, 0.620390575000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.125000000000000, 0.120390575000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.625000000000000, 0.120390575000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.125000000000000, 0.620390575000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.625000000000000, 0.620390575000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.120390575000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.620390575000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.120390575000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.620390575000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.120390575000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.620390575000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.120390575000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.620390575000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.375000000000000, 0.379609425000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.875000000000000, 0.379609425000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - 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symbol: Se # 60 coordinates: [ 0.879609425000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.379609425000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.879609425000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.379609425000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.879609425000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.375000000000000, 0.370390575000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.875000000000000, 0.370390575000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.375000000000000, 0.870390575000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.875000000000000, 0.870390575000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.375000000000000, 0.370390575000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.875000000000000, 0.370390575000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.375000000000000, 0.870390575000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.875000000000000, 0.870390575000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.370390575000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.870390575000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.370390575000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.870390575000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.370390575000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.870390575000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.370390575000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.870390575000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.125000000000000, 0.129609425000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.625000000000000, 0.129609425000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.125000000000000, 0.629609425000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.625000000000000, 0.629609425000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.125000000000000, 0.129609425000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.625000000000000, 0.129609425000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.125000000000000, 0.629609425000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.625000000000000, 0.629609425000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.129609425000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.629609425000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.129609425000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.629609425000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.129609425000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.629609425000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.129609425000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.629609425000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: In # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 105born_effective_charge:- # 1 (Li) - [ 1.077357700000000, 0.220174780000000, -0.000000000000000 ] - [ -0.220174780000000, 1.077357700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.869526970000000 ]- # 2 (Li) - [ 1.077357700000000, -0.220174780000000, 0.000000000000000 ] - [ 0.220174780000000, 1.077357700000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.869526970000000 ]- # 3 (Se) - [ -1.977520340000000, 0.000000000000000, -0.423974850000000 ] - [ -0.000000000000000, -1.666673430000000, -0.000000000000000 ] - [ -0.377324240000000, 0.000000000000000, -1.931878710000000 ]- # 4 (Se) - [ -1.666673430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.977520340000000, -0.423974850000000 ] - [ -0.000000000000000, -0.377324240000000, -1.931878710000000 ]- # 5 (Se) - [ -1.977520340000000, -0.000000000000000, 0.423974850000000 ] - [ -0.000000000000000, -1.666673430000000, 0.000000000000000 ] - [ 0.377324240000000, -0.000000000000000, -1.931878710000000 ]- # 6 (Se) - [ -1.666673430000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.977520340000001, 0.423974850000000 ] - 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