# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74490e78-f060-4b36-b11e-e49b11410b29/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 RbLiSe / P4/nmm (129) / materials id 9250](https://mdr.nims.go.jp/datasets/ab7bd0f9-7b1f-4892-b07a-94234ed5e92e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.574477170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.574477170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.452204210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.180282760000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.819717240000000 ] mass: 78.960000 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.338824500000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.661175500000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.218604217014816, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.218604217014816, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134188485959378 ] # c*unit_cell: lattice: - [ 4.574477170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.574477170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.452204210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.180282760000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.819717240000000 ] mass: 78.960000 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.338824500000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.661175500000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 13.723431509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.723431509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.904408419999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.090141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.590141380000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.409858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.909858620000000 ] mass: 78.960000 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.169412250000000 ] mass: 85.467800 reduced_to: 73 - 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symbol: Rb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.669412250000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.330587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.830587750000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.830587750000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.069220700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069220700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.619521610000000 ]- # 2 (Li) - [ 1.069220700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069220700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.619521610000000 ]- # 3 (Se) - [ -2.176449420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.176449420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.823864990000000 ]- # 4 (Se) - [ -2.176449420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.176449420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.823864990000000 ]- # 5 (Rb) - [ 1.107228720000000, 0.000000000000000, 0.000000000000000 ] - 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