# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24824dff-00a3-460b-b6d2-d0142ff9dbc4/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 Hg2As3Br / C2/c (15) / materials id 28899](https://mdr.nims.go.jp/datasets/d27ccd46-1a5d-4771-872b-56cbb2c55e8d) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.059890290000000, -4.642535215000000, -0.032712670000000 ] # a - [ 4.059890290000000, 4.642535215000000, -0.032712670000000 ] # b - [ -1.281996540000000, 0.000000000000000, 7.992281350000000 ] # c points: - symbol: As # 1 coordinates: [ 0.931775630000000, 0.808214930000000, 0.011250230000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.191785070000000, 0.068224370000000, 0.488749770000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.068224370000000, 0.191785070000000, 0.988749770000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.793191830000000, 0.206808170000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.206808170000000, 0.793191830000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.808214930000000, 0.931775630000000, 0.511250230000000 ] mass: 74.921600 - symbol: Br # 7 coordinates: [ 0.364419050000000, 0.635580950000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.635580950000000, 0.364419050000000, 0.250000000000000 ] mass: 79.904000 - symbol: Hg # 9 coordinates: [ 0.855681890000000, 0.592203590000000, 0.655806130000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.407796410000000, 0.144318110000000, 0.844193870000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.592203590000000, 0.855681890000000, 0.155806130000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.144318110000000, 0.407796410000000, 0.344193870000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.123315417794486, -0.107699775412474, 0.019780327045317 ] # a* - [ 0.123315417794486, 0.107699775412474, 0.019780327045317 ] # b* - [ 0.001009468108433, 0.000000000000000, 0.125282643437252 ] # c*unit_cell: lattice: - [ 8.119780580000000, 0.000000000000000, -0.065425340000000 ] # a - [ 0.000000000000000, 9.285070429999999, 0.000000000000000 ] # b - [ -1.281996540000000, 0.000000000000000, 7.992281350000000 ] # c points: - symbol: As # 1 coordinates: [ 0.869995280000000, 0.938219650000000, 0.011250230000000 ] mass: 74.921600 reduced_to: 1 - 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symbol: Hg # 20 coordinates: [ 0.276057260000000, 0.131739150000000, 0.344193870000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.223942740000000, 0.368260850000000, 0.655806130000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.776057260000000, 0.368260850000000, 0.844193870000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 23 coordinates: [ 0.223942740000000, 0.631739150000000, 0.155806130000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 24 coordinates: [ 0.776057260000000, 0.631739150000000, 0.344193870000000 ] mass: 200.590000 reduced_to: 20supercell: lattice: - [ 16.239561160000001, 0.000000000000000, -0.130850680000000 ] # a - [ 0.000000000000000, 9.285070429999999, 0.000000000000000 ] # b - [ -2.563993080000000, 0.000000000000000, 15.984562700000000 ] # c points: - symbol: As # 1 coordinates: [ 0.434997640000000, 0.938219650000000, 0.005625115000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.934997640000000, 0.938219650000000, 0.005625115000000 ] mass: 74.921600 reduced_to: 1 - 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symbol: Br # 57 coordinates: [ 0.000000000000000, 0.635580950000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.635580950000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.635580950000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.635580950000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.364419050000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.364419050000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.364419050000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.364419050000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Hg # 65 coordinates: [ 0.361971370000000, 0.868260850000000, 0.327903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.861971370000000, 0.868260850000000, 0.327903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.361971370000000, 0.868260850000000, 0.827903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.861971370000000, 0.868260850000000, 0.827903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.138028630000000, 0.868260850000000, 0.422096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.638028630000000, 0.868260850000000, 0.422096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.138028630000000, 0.868260850000000, 0.922096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.638028630000000, 0.868260850000000, 0.922096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.361971370000000, 0.131739150000000, 0.077903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.861971370000000, 0.131739150000000, 0.077903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.361971370000000, 0.131739150000000, 0.577903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.861971370000000, 0.131739150000000, 0.577903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.138028630000000, 0.131739150000000, 0.172096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.638028630000000, 0.131739150000000, 0.172096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.138028630000000, 0.131739150000000, 0.672096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.638028630000000, 0.131739150000000, 0.672096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.111971370000000, 0.368260850000000, 0.327903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 82 coordinates: [ 0.611971370000000, 0.368260850000000, 0.327903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 83 coordinates: [ 0.111971370000000, 0.368260850000000, 0.827903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 84 coordinates: [ 0.611971370000000, 0.368260850000000, 0.827903065000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 85 coordinates: [ 0.388028630000000, 0.368260850000000, 0.422096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 86 coordinates: [ 0.888028630000000, 0.368260850000000, 0.422096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 87 coordinates: [ 0.388028630000000, 0.368260850000000, 0.922096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 88 coordinates: [ 0.888028630000000, 0.368260850000000, 0.922096935000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 89 coordinates: [ 0.111971370000000, 0.631739150000000, 0.077903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.611971370000000, 0.631739150000000, 0.077903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.111971370000000, 0.631739150000000, 0.577903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 92 coordinates: [ 0.611971370000000, 0.631739150000000, 0.577903065000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 93 coordinates: [ 0.388028630000000, 0.631739150000000, 0.172096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 94 coordinates: [ 0.888028630000000, 0.631739150000000, 0.172096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 95 coordinates: [ 0.388028630000000, 0.631739150000000, 0.672096935000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 96 coordinates: [ 0.888028630000000, 0.631739150000000, 0.672096935000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (As) - [ -0.303792290000000, 0.199797690000000, -0.050100950000000 ] - [ -0.035593580000000, -0.410921280000000, -0.185485320000000 ] - [ -0.323300070000000, 0.100215660000000, -0.477905440000000 ]- # 2 (As) - [ -0.303792290000000, -0.199797690000000, -0.050100950000000 ] - [ 0.035593580000000, -0.410921280000000, 0.185485320000000 ] - [ -0.323300070000000, -0.100215660000000, -0.477905440000000 ]- # 3 (As) - [ -0.303792290000000, 0.199797690000000, -0.050100950000000 ] - [ -0.035593580000000, -0.410921280000000, -0.185485320000000 ] - [ -0.323300070000000, 0.100215660000000, -0.477905440000000 ]- # 4 (As) - [ -0.933347650000000, 0.000000000000000, 0.742843710000000 ] - [ 0.000000000000000, -0.241410200000000, -0.000000000000000 ] - [ 0.575263860000000, -0.000000000000000, -0.739266420000000 ]- # 5 (As) - [ -0.933347650000000, 0.000000000000000, 0.742843710000000 ] - [ 0.000000000000000, -0.241410200000000, -0.000000000000000 ] - [ 0.575263860000000, -0.000000000000000, -0.739266420000000 ]- # 6 (As) - [ -0.303792290000000, -0.199797690000000, -0.050100950000000 ] - [ 0.035593580000000, -0.410921280000000, 0.185485320000000 ] - [ -0.323300070000000, -0.100215660000000, -0.477905440000000 ]- # 7 (Br) - [ -3.122753630000000, 0.000000000000000, -0.337204300000000 ] - [ 0.000000000000000, -2.729824880000000, 0.000000000000000 ] - [ -0.118195810000000, 0.000000000000000, -2.053943600000000 ]- # 8 (Br) - [ -3.122753630000000, 0.000000000000000, -0.337204300000000 ] - [ 0.000000000000000, -2.729824880000000, 0.000000000000000 ] - [ -0.118195810000000, 0.000000000000000, -2.053943600000000 ]- # 9 (Hg) - [ 2.331842930000000, 0.533124980000000, -0.152718750000000 ] - [ 0.448866330000000, 1.896538830000000, -0.138382610000000 ] - [ 0.094766050000000, -0.145659620000000, 1.874510450000000 ]- # 10 (Hg) - [ 2.331842930000000, -0.533124980000000, -0.152718750000000 ] - [ -0.448866330000000, 1.896538830000000, 0.138382610000000 ] - [ 0.094766050000000, 0.145659620000000, 1.874510450000000 ]- # 11 (Hg) - [ 2.331842930000000, -0.533124980000000, -0.152718750000000 ] - [ -0.448866330000000, 1.896538830000000, 0.138382610000000 ] - [ 0.094766050000000, 0.145659620000000, 1.874510450000000 ]- # 12 (Hg) - [ 2.331842930000000, 0.533124980000000, -0.152718750000000 ] - [ 0.448866330000000, 1.896538830000000, -0.138382610000000 ] - [ 0.094766050000000, -0.145659620000000, 1.874510450000000 ]dielectric_constant: - [ 18.627643100000000, 0.000000000000000, -1.592417660000000 ] - [ 0.000000000000000, 14.426521190000001, 0.000000000000000 ] - 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