# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92cb463d-be29-472c-bbc4-49f1fdbbb49d/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 Rb2MnS2 / Ibam (72) / materials id 8714](https://mdr.nims.go.jp/datasets/2b09be44-5c9f-4f21-b107-41071e52eb7c) ## 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: - [ -3.586503270000000, 6.433161055000000, 2.811537800000000 ] # a - [ 3.586503270000000, -6.433161055000000, 2.811537800000000 ] # b - [ 3.586503270000000, 6.433161055000000, -2.811537800000000 ] # c points: - symbol: S # 1 coordinates: [ 0.908018550000000, 0.832278910000000, 0.740297460000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.091981450000000, 0.167721090000000, 0.259702540000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.591981450000000, 0.332278910000000, 0.924260360000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.408018550000000, 0.667721090000000, 0.075739640000000 ] mass: 32.065000 - symbol: Mn # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Rb # 7 coordinates: [ 0.149198690000000, 0.653899000000000, 0.803097690000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.850801310000000, 0.346101000000000, 0.196902310000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.350801310000000, 0.153899000000000, 0.504700310000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.649198690000000, 0.846101000000000, 0.495299690000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.077722288580260, 0.177838619135763 ] # a* - [ 0.139411555590189, 0.000000000000000, 0.177838619135763 ] # b* - [ 0.139411555590189, 0.077722288580260, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.173006540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.866322110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.623075600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.332278910000000, 0.408018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.167721090000000, 0.091981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.832278910000000, 0.091981450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.667721090000000, 0.408018550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.832278910000000, 0.908018550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.667721090000000, 0.591981450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.332278910000000, 0.591981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.167721090000000, 0.908018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 10 - symbol: Rb # 13 coordinates: [ 0.653899000000000, 0.149198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.846101000000000, 0.350801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.153899000000000, 0.350801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.346101000000000, 0.149198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.153899000000000, 0.649198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.346101000000000, 0.850801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 19 coordinates: [ 0.653899000000000, 0.850801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.846101000000000, 0.649198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 16supercell: lattice: - [ 14.346013080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.866322110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.869226800000000 ] # c points: - symbol: S # 1 coordinates: [ 0.166139455000000, 0.408018550000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666139455000000, 0.408018550000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.166139455000000, 0.408018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666139455000000, 0.408018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.166139455000000, 0.408018550000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666139455000000, 0.408018550000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.083860545000000, 0.091981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.583860545000000, 0.091981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.083860545000000, 0.091981450000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.583860545000000, 0.091981450000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.083860545000000, 0.091981450000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.583860545000000, 0.091981450000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.416139455000000, 0.091981450000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.916139455000000, 0.091981450000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.416139455000000, 0.091981450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.916139455000000, 0.091981450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.416139455000000, 0.091981450000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 13 - 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symbol: S # 36 coordinates: [ 0.833860545000000, 0.591981450000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 7 - symbol: S # 37 coordinates: [ 0.166139455000000, 0.591981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 38 coordinates: [ 0.666139455000000, 0.591981450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 39 coordinates: [ 0.166139455000000, 0.591981450000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 13 - symbol: S # 40 coordinates: [ 0.666139455000000, 0.591981450000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 13 - symbol: S # 41 coordinates: [ 0.166139455000000, 0.591981450000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 13 - symbol: S # 42 coordinates: [ 0.666139455000000, 0.591981450000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 13 - symbol: S # 43 coordinates: [ 0.083860545000000, 0.908018550000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.583860545000000, 0.908018550000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 19 - symbol: S # 45 coordinates: [ 0.083860545000000, 0.908018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 46 coordinates: [ 0.583860545000000, 0.908018550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 47 coordinates: [ 0.083860545000000, 0.908018550000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 19 - symbol: S # 48 coordinates: [ 0.583860545000000, 0.908018550000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 19 - symbol: Mn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.326949500000000, 0.149198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.826949500000000, 0.149198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.326949500000000, 0.149198690000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.826949500000000, 0.149198690000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.326949500000000, 0.149198690000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.826949500000000, 0.149198690000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.423050500000000, 0.350801310000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 80 coordinates: [ 0.923050500000000, 0.350801310000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 81 coordinates: [ 0.423050500000000, 0.350801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 82 coordinates: [ 0.923050500000000, 0.350801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 83 coordinates: [ 0.423050500000000, 0.350801310000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 84 coordinates: [ 0.923050500000000, 0.350801310000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 85 coordinates: [ 0.076949500000000, 0.350801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.576949500000000, 0.350801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.076949500000000, 0.350801310000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.576949500000000, 0.350801310000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.076949500000000, 0.350801310000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 90 coordinates: [ 0.576949500000000, 0.350801310000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 91 coordinates: [ 0.173050500000000, 0.149198690000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.673050500000000, 0.149198690000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.173050500000000, 0.149198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.673050500000000, 0.149198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.173050500000000, 0.149198690000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.673050500000000, 0.149198690000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.076949500000000, 0.649198690000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 98 coordinates: [ 0.576949500000000, 0.649198690000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 99 coordinates: [ 0.076949500000000, 0.649198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 100 coordinates: [ 0.576949500000000, 0.649198690000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 101 coordinates: [ 0.076949500000000, 0.649198690000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 102 coordinates: [ 0.576949500000000, 0.649198690000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 103 coordinates: [ 0.173050500000000, 0.850801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 104 coordinates: [ 0.673050500000000, 0.850801310000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 105 coordinates: [ 0.173050500000000, 0.850801310000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 106 coordinates: [ 0.673050500000000, 0.850801310000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 107 coordinates: [ 0.173050500000000, 0.850801310000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 108 coordinates: [ 0.673050500000000, 0.850801310000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 109 coordinates: [ 0.326949500000000, 0.850801310000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 110 coordinates: [ 0.826949500000000, 0.850801310000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 111 coordinates: [ 0.326949500000000, 0.850801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 112 coordinates: [ 0.826949500000000, 0.850801310000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 113 coordinates: [ 0.326949500000000, 0.850801310000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 114 coordinates: [ 0.826949500000000, 0.850801310000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 115 coordinates: [ 0.423050500000000, 0.649198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 116 coordinates: [ 0.923050500000000, 0.649198690000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 117 coordinates: [ 0.423050500000000, 0.649198690000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 118 coordinates: [ 0.923050500000000, 0.649198690000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 119 coordinates: [ 0.423050500000000, 0.649198690000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 120 coordinates: [ 0.923050500000000, 0.649198690000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (S) - [ -2.366349060000000, -1.627128600000000, -0.000000000000000 ] - [ 0.066862480000000, -0.036340490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.444468190000000 ]- # 2 (S) - [ -2.366349060000000, -1.627128600000000, -0.000000000000000 ] - [ 0.066862480000000, -0.036340490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.444468190000000 ]- # 3 (S) - [ -2.366349060000000, 1.627128600000000, 0.000000000000000 ] - [ -0.066862480000000, -0.036340490000000, 0.000000000000000 ] - 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