# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eade89a0-712c-4089-a89e-6b1f834c07c9/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 Rb2MnSe2 / Ibam (72) / materials id 8717](https://mdr.nims.go.jp/datasets/dc97be47-d64b-46b1-89f6-d57397076b72) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.657623880000000, 6.749623710000000, 2.960390944999999 ] # a - [ 3.657623880000000, -6.749623710000000, 2.960390944999999 ] # b - [ 3.657623880000000, 6.749623710000000, -2.960390944999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Se # 3 coordinates: [ 0.094957190000000, 0.172972000000000, 0.267929190000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.405042810000000, 0.672972000000000, 0.078014810000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.594957190000000, 0.327028000000000, 0.921985190000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.905042810000000, 0.827028000000000, 0.732070810000000 ] mass: 78.960000 - symbol: Rb # 7 coordinates: [ 0.147576020000000, 0.659091950000000, 0.806667970000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.852423980000000, 0.340908050000000, 0.193332030000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.352423980000000, 0.159091950000000, 0.511515930000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.647576020000000, 0.840908050000000, 0.488484070000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.074078203687002, 0.168896611727746 ] # a* - [ 0.136700769790468, 0.000000000000000, 0.168896611727746 ] # b* - [ 0.136700769790468, 0.074078203687002, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.315247760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.499247420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.920781890000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.172972000000000, 0.094957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.672972000000000, 0.405042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.827028000000000, 0.094957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.327028000000000, 0.405042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.672972000000000, 0.594957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.172972000000000, 0.905042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.327028000000000, 0.594957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.827028000000000, 0.905042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Rb # 13 coordinates: [ 0.659091950000000, 0.147576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.840908050000000, 0.352423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.159091950000000, 0.352423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.340908050000000, 0.147576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.159091950000000, 0.647576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.340908050000000, 0.852423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 19 coordinates: [ 0.659091950000000, 0.852423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.840908050000000, 0.647576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 16supercell: lattice: - [ 14.630495520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.499247420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.762345669999998 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Se # 25 coordinates: [ 0.086486000000000, 0.094957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.586486000000000, 0.094957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.086486000000000, 0.094957190000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.586486000000000, 0.094957190000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.086486000000000, 0.094957190000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.586486000000000, 0.094957190000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.336486000000000, 0.405042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.836486000000000, 0.405042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.336486000000000, 0.405042810000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.836486000000000, 0.405042810000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.336486000000000, 0.405042810000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.836486000000000, 0.405042810000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.413514000000000, 0.094957190000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.913514000000000, 0.094957190000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.413514000000000, 0.094957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.913514000000000, 0.094957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.413514000000000, 0.094957190000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.913514000000000, 0.094957190000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.163514000000000, 0.405042810000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.663514000000000, 0.405042810000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.163514000000000, 0.405042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.663514000000000, 0.405042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.163514000000000, 0.405042810000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.663514000000000, 0.405042810000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.336486000000000, 0.594957190000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.836486000000000, 0.594957190000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 51 coordinates: [ 0.336486000000000, 0.594957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 52 coordinates: [ 0.836486000000000, 0.594957190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 53 coordinates: [ 0.336486000000000, 0.594957190000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 54 coordinates: [ 0.836486000000000, 0.594957190000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 55 coordinates: [ 0.086486000000000, 0.905042810000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.586486000000000, 0.905042810000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 57 coordinates: [ 0.086486000000000, 0.905042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 58 coordinates: [ 0.586486000000000, 0.905042810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 59 coordinates: [ 0.086486000000000, 0.905042810000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 60 coordinates: [ 0.586486000000000, 0.905042810000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 61 coordinates: [ 0.163514000000000, 0.594957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.663514000000000, 0.594957190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.163514000000000, 0.594957190000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.663514000000000, 0.594957190000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 65 coordinates: [ 0.163514000000000, 0.594957190000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 66 coordinates: [ 0.663514000000000, 0.594957190000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 67 coordinates: [ 0.413514000000000, 0.905042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 68 coordinates: [ 0.913514000000000, 0.905042810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 69 coordinates: [ 0.413514000000000, 0.905042810000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 70 coordinates: [ 0.913514000000000, 0.905042810000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 71 coordinates: [ 0.413514000000000, 0.905042810000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 72 coordinates: [ 0.913514000000000, 0.905042810000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 43 - symbol: Rb # 73 coordinates: [ 0.329545975000000, 0.147576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.829545975000000, 0.147576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.329545975000000, 0.147576020000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.829545975000000, 0.147576020000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.329545975000000, 0.147576020000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.829545975000000, 0.147576020000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.420454025000000, 0.352423980000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 80 coordinates: [ 0.920454025000000, 0.352423980000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 81 coordinates: [ 0.420454025000000, 0.352423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 82 coordinates: [ 0.920454025000000, 0.352423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 83 coordinates: [ 0.420454025000000, 0.352423980000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 84 coordinates: [ 0.920454025000000, 0.352423980000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 85 coordinates: [ 0.079545975000000, 0.352423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.579545975000000, 0.352423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.079545975000000, 0.352423980000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.579545975000000, 0.352423980000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.079545975000000, 0.352423980000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 90 coordinates: [ 0.579545975000000, 0.352423980000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 91 coordinates: [ 0.170454025000000, 0.147576020000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.670454025000000, 0.147576020000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.170454025000000, 0.147576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.670454025000000, 0.147576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.170454025000000, 0.147576020000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.670454025000000, 0.147576020000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.079545975000000, 0.647576020000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 98 coordinates: [ 0.579545975000000, 0.647576020000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 99 coordinates: [ 0.079545975000000, 0.647576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 100 coordinates: [ 0.579545975000000, 0.647576020000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 101 coordinates: [ 0.079545975000000, 0.647576020000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 102 coordinates: [ 0.579545975000000, 0.647576020000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 103 coordinates: [ 0.170454025000000, 0.852423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 104 coordinates: [ 0.670454025000000, 0.852423980000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 105 coordinates: [ 0.170454025000000, 0.852423980000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 106 coordinates: [ 0.670454025000000, 0.852423980000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 107 coordinates: [ 0.170454025000000, 0.852423980000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 108 coordinates: [ 0.670454025000000, 0.852423980000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 109 coordinates: [ 0.329545975000000, 0.852423980000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 110 coordinates: [ 0.829545975000000, 0.852423980000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 111 coordinates: [ 0.329545975000000, 0.852423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 112 coordinates: [ 0.829545975000000, 0.852423980000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 113 coordinates: [ 0.329545975000000, 0.852423980000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 114 coordinates: [ 0.829545975000000, 0.852423980000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 115 coordinates: [ 0.420454025000000, 0.647576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 116 coordinates: [ 0.920454025000000, 0.647576020000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 117 coordinates: [ 0.420454025000000, 0.647576020000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 118 coordinates: [ 0.920454025000000, 0.647576020000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 119 coordinates: [ 0.420454025000000, 0.647576020000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 120 coordinates: [ 0.920454025000000, 0.647576020000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Mn) - [ 2.767584540000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.346672380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.403586920000000 ]- # 2 (Mn) - [ 2.767584540000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.346672380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.403586920000000 ]- # 3 (Se) - [ -2.837814060000000, -1.509779080000000, -0.000000000000000 ] - [ -4.439528290000000, -4.757169440000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.604009950000000 ]- # 4 (Se) - [ -2.837814060000000, 1.509779080000000, 0.000000000000000 ] - [ 4.439528290000001, -4.757169440000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.604009950000000 ]- # 5 (Se) - [ -2.837814060000000, 1.509779080000000, 0.000000000000000 ] - [ 4.439528290000001, -4.757169440000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.604009950000000 ]- # 6 (Se) - [ -2.837814060000000, -1.509779080000000, -0.000000000000000 ] - [ -4.439528290000000, -4.757169440000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.604009950000000 ]- # 7 (Rb) - [ 1.454021790000000, -0.285773880000000, 0.000000000000000 ] - [ -0.729496480000000, 1.083833250000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.902216490000000 ]- # 8 (Rb) - [ 1.454021790000000, -0.285773880000000, 0.000000000000000 ] - [ -0.729496480000000, 1.083833250000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.902216490000000 ]- # 9 (Rb) - [ 1.454021790000000, 0.285773880000000, -0.000000000000000 ] - [ 0.729496480000000, 1.083833250000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.902216490000000 ]- # 10 (Rb) - [ 1.454021790000000, 0.285773880000000, -0.000000000000000 ] - [ 0.729496480000000, 1.083833250000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.902216490000000 ]dielectric_constant: - [ 23.229515299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 79.315219089999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.732117379999998 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0865238500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035967100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080589100000000, -0.0006198800000000, 0.0001341800000000 ] - [ 0.0022177400000000, -0.0001782800000000, 0.0000869900000000 ] - 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