# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/142bfcb2-3396-4fd4-bf60-ccaa2b0d1bed/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 K2Ga3CuSe6 / C2/c (15) / materials id 10973](https://mdr.nims.go.jp/datasets/c05b0406-1ec7-4781-adae-d5b578fdd67e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.486073670000000, -5.496374560000000, -0.000023490000000 ] # a - [ 5.486073670000000, 5.496374560000000, -0.000023490000000 ] # b - [ -2.748673490000000, 0.000000000000000, 20.657493710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.775482270000000, 0.393620330000000, 0.579751280000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.234599540000000, 0.104375280000000, 0.420077140000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.104375280000000, 0.234599540000000, 0.920077140000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.765400460000000, 0.895624720000000, 0.579922860000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.393620330000000, 0.775482270000000, 0.079751280000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.224517730000000, 0.606379670000000, 0.420248720000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.895624720000000, 0.765400460000000, 0.079922860000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.606379670000000, 0.224517730000000, 0.920248720000000 ] mass: 39.098300 - symbol: Cu # 9 coordinates: [ 0.063705730000000, 0.437396770000000, 0.750074200000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.562603230000000, 0.936294270000000, 0.749925800000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.936294270000000, 0.562603230000000, 0.249925800000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.437396770000000, 0.063705730000000, 0.250074200000000 ] mass: 63.546000 - symbol: Ga # 13 coordinates: [ 0.154647590000000, 0.281171550000000, 0.120987210000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.845352410000000, 0.718828450000000, 0.879012790000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.718828450000000, 0.845352410000000, 0.379012790000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.345690270000000, 0.720077170000000, 0.879667580000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.279922830000000, 0.654309730000000, 0.620332420000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.654309730000000, 0.279922830000000, 0.120332420000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.720077170000000, 0.345690270000000, 0.379667580000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.558658000000000, 0.441342000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.441342000000000, 0.558658000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.067315510000000, 0.932684490000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.281171550000000, 0.154647590000000, 0.620987210000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.932684490000000, 0.067315510000000, 0.250000000000000 ] mass: 69.723000 - symbol: Se # 25 coordinates: [ 0.333219450000000, 0.969089970000000, 0.819059040000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.710093590000000, 0.112652970000000, 0.449499830000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.112652970000000, 0.710093590000000, 0.949499830000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.289906410000000, 0.887347030000000, 0.550500170000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.440227540000000, 0.327717900000000, 0.319242000000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.672282100000000, 0.559772460000000, 0.180758000000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.559772460000000, 0.672282100000000, 0.680758000000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.327717900000000, 0.440227540000000, 0.819242000000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.386224820000000, 0.236004660000000, 0.050393130000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.763995340000000, 0.613775180000000, 0.449606870000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.613775180000000, 0.763995340000000, 0.949606870000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.236004660000000, 0.386224820000000, 0.550393130000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.169174710000000, 0.032618190000000, 0.181971110000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.967381810000000, 0.830825290000000, 0.318028890000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.830825290000000, 0.967381810000000, 0.818028890000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.032618190000000, 0.169174710000000, 0.681971110000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.030910030000000, 0.666780550000000, 0.680940960000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.666780550000000, 0.030910030000000, 0.180940960000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.969089970000000, 0.333219450000000, 0.319059040000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.560023520000000, 0.170770220000000, 0.682015600000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.829229780000000, 0.439976480000000, 0.817984400000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.439976480000000, 0.829229780000000, 0.317984400000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.170770220000000, 0.560023520000000, 0.182015600000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.887347030000000, 0.289906410000000, 0.050500170000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.091139914434239, -0.090969055063816, 0.012127021322291 ] # a* - [ 0.091139914434239, 0.090969055063816, 0.012127021322291 ] # b* - [ 0.000000207273604, 0.000000000000000, 0.048408610636216 ] # c*unit_cell: lattice: - [ 10.972147339999999, 0.000000000000000, -0.000046980000000 ] # a - [ 0.000000000000000, 10.992749119999999, 0.000000000000000 ] # b - [ -2.748673490000000, 0.000000000000000, 20.657493710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.584551300000000, 0.809069030000000, 0.579751280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.169487410000000, 0.934887870000000, 0.420077140000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.169487410000000, 0.065112130000000, 0.920077140000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.830512590000000, 0.065112130000000, 0.579922860000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.584551300000000, 0.190930970000000, 0.079751280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.415448700000000, 0.190930970000000, 0.420248720000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.830512590000000, 0.934887870000000, 0.079922860000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.415448700000000, 0.809069030000000, 0.920248720000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.084551300000000, 0.309069030000000, 0.579751280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.669487410000000, 0.434887870000000, 0.420077140000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.669487410000000, 0.565112130000000, 0.920077140000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.330512590000000, 0.565112130000000, 0.579922860000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 13 coordinates: [ 0.084551300000000, 0.690930970000000, 0.079751280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.915448700000000, 0.690930970000000, 0.420248720000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 15 coordinates: [ 0.330512590000000, 0.434887870000000, 0.079922860000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 16 coordinates: [ 0.915448700000000, 0.309069030000000, 0.920248720000000 ] mass: 39.098300 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.250551250000000, 0.186845520000000, 0.750074200000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.749448750000000, 0.186845520000000, 0.749925800000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.749448750000000, 0.813154480000000, 0.249925800000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.250551250000000, 0.813154480000000, 0.250074200000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.750551250000000, 0.686845520000000, 0.750074200000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.249448750000000, 0.686845520000000, 0.749925800000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.249448750000000, 0.313154480000000, 0.249925800000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.750551250000000, 0.313154480000000, 0.250074200000000 ] mass: 63.546000 reduced_to: 20 - symbol: Ga # 25 coordinates: [ 0.217909570000000, 0.063261980000000, 0.120987210000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.782090430000000, 0.936738020000000, 0.879012790000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.782090430000000, 0.063261980000000, 0.379012790000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.532883720000000, 0.187193450000000, 0.879667580000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.467116280000000, 0.187193450000000, 0.620332420000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.467116280000000, 0.812806550000000, 0.120332420000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.532883720000000, 0.812806550000000, 0.379667580000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.941342000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 32 - 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symbol: Se # 78 coordinates: [ 0.116027280000000, 0.443745180000000, 0.180758000000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 79 coordinates: [ 0.116027280000000, 0.556254820000000, 0.680758000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.883972720000000, 0.556254820000000, 0.819242000000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 81 coordinates: [ 0.811114740000000, 0.424889920000000, 0.050393130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 82 coordinates: [ 0.188885260000000, 0.424889920000000, 0.449606870000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 83 coordinates: [ 0.188885260000000, 0.575110080000000, 0.949606870000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 84 coordinates: [ 0.811114740000000, 0.575110080000000, 0.550393130000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 85 coordinates: [ 0.600896450000000, 0.431721740000000, 0.181971110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.399103550000000, 0.431721740000000, 0.318028890000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 87 coordinates: [ 0.399103550000000, 0.568278260000000, 0.818028890000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 88 coordinates: [ 0.600896450000000, 0.568278260000000, 0.681971110000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.848845290000000, 0.817935260000000, 0.680940960000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.848845290000000, 0.182064740000000, 0.180940960000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 91 coordinates: [ 0.151154710000000, 0.182064740000000, 0.319059040000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 92 coordinates: [ 0.865396870000000, 0.305373350000000, 0.682015600000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 93 coordinates: [ 0.134603130000000, 0.305373350000000, 0.817984400000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.134603130000000, 0.694626650000000, 0.317984400000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 95 coordinates: [ 0.865396870000000, 0.694626650000000, 0.182015600000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 96 coordinates: [ 0.088626720000000, 0.201279690000000, 0.050500170000000 ] mass: 78.960000 reduced_to: 72supercell: lattice: - [ 10.972147339999999, 0.000000000000000, -0.000046980000000 ] # a - [ 0.000000000000000, 10.992749119999999, 0.000000000000000 ] # b - [ -2.748673490000000, 0.000000000000000, 20.657493710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.584551300000000, 0.809069030000000, 0.579751280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.169487410000000, 0.934887870000000, 0.420077140000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.169487410000000, 0.065112130000000, 0.920077140000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.830512590000000, 0.065112130000000, 0.579922860000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.584551300000000, 0.190930970000000, 0.079751280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.415448700000000, 0.190930970000000, 0.420248720000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.830512590000000, 0.934887870000000, 0.079922860000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.415448700000000, 0.809069030000000, 0.920248720000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.084551300000000, 0.309069030000000, 0.579751280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.669487410000000, 0.434887870000000, 0.420077140000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.669487410000000, 0.565112130000000, 0.920077140000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.330512590000000, 0.565112130000000, 0.579922860000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 13 coordinates: [ 0.084551300000000, 0.690930970000000, 0.079751280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.915448700000000, 0.690930970000000, 0.420248720000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 15 coordinates: [ 0.330512590000000, 0.434887870000000, 0.079922860000000 ] mass: 39.098300 reduced_to: 7 - 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