# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/523e35bd-4417-443f-be41-e6e8c6217561/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 Sb2TeSe2 / R3m (160) / materials id 8612](https://mdr.nims.go.jp/datasets/0db7ac17-c4f7-4de6-9f5c-b53b1814537e) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.050564476666668, 1.183893949999999, 9.525650899999990 ] # a - [ -2.050564473333331, 1.183893949999999, 9.525650899999990 ] # b - [ -0.000000003333331, -2.367787900000001, 9.525650899999990 ] # c points: - symbol: Se # 1 coordinates: [ 0.996838950000000, 0.996838960000002, 0.996838950000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.779065790000000, 0.779065800000001, 0.779065790000000 ] mass: 78.960000 - symbol: Sb # 3 coordinates: [ 0.392308860000000, 0.392308860000001, 0.392308860000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.599082110000000, 0.599082110000002, 0.599082110000000 ] mass: 121.760000 - symbol: Te # 5 coordinates: [ 0.203604300000000, 0.203604290000002, 0.203604300000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.243835298082983, 0.140778374836931, 0.034993234250620 ] # a* - [ -0.243835298082983, 0.140778375523465, 0.034993234250621 ] # b* - [ 0.000000000000000, -0.281556750360396, 0.034993234250620 ] # c*unit_cell: lattice: - [ 4.101128950000000, -0.000000000000000, -0.000000000000000 ] # a - [ -2.050564470000000, 3.551681850000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 28.576952700000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445732460000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779065790000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330172290000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.112399130000000 ] mass: 78.960000 reduced_to: 2 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392308860000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599082110000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725642190000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.932415450000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058975520000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.265748780000000 ] mass: 121.760000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.536937630000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.870270960000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203604300000000 ] mass: 127.600000 reduced_to: 13supercell: lattice: - [ 12.303386849999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.151693410000000, 10.655045550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.576952700000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.663505620000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.445732460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.996838950000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.330172290000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.112399130000000 ] mass: 78.960000 reduced_to: 10 - 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symbol: Sb # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.599082110000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.725642190000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.932415450000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.058975520000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.265748780000000 ] mass: 121.760000 reduced_to: 64 - symbol: Te # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.536937630000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.870270960000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.203604300000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.203604300000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Se) - [ -5.576196280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.576196280000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.991945420000000 ]- # 2 (Se) - [ -5.287149370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.287149370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.583696810000000 ]- # 3 (Sb) - [ 7.863470120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 7.863470120000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.072018990000000 ]- # 4 (Sb) - 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