# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19195603-ee99-4361-a3c2-904147664099/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 SnHg7(As2I3)2 / P2_13 (198) / materials id 571478](https://mdr.nims.go.jp/datasets/6990f177-f511-43bb-bcd6-cbf761b884c7) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.140025410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.140025410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.140025410000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.764721100000000, 0.764721100000000, 0.764721100000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.235278900000000, 0.264721100000000, 0.735278900000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.264721100000000, 0.735278900000000, 0.235278900000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.735278900000000, 0.235278900000000, 0.264721100000000 ] mass: 118.710000 - symbol: Hg # 5 coordinates: [ 0.322100530000000, 0.096543470000000, 0.080234050000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.061784170000000, 0.500392250000000, 0.748359180000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.438215830000000, 0.499607750000000, 0.248359180000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.938215830000000, 0.000392250000000, 0.751640820000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.541595000000000, 0.458405000000000, 0.958405000000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.677899470000000, 0.596543470000000, 0.419765950000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.580234050000000, 0.177899470000000, 0.903456530000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.041595000000000, 0.041595000000000, 0.041595000000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.177899470000000, 0.903456530000000, 0.580234050000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.251640820000000, 0.561784170000000, 0.999607750000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.903456530000000, 0.580234050000000, 0.177899470000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.248359180000000, 0.438215830000000, 0.499607750000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.751640820000000, 0.938215830000000, 0.000392250000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.500392250000000, 0.748359180000000, 0.061784170000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.596543470000000, 0.419765950000000, 0.677899470000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.096543470000000, 0.080234050000000, 0.322100530000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.822100530000000, 0.403456530000000, 0.919765950000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.919765950000000, 0.822100530000000, 0.403456530000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.499607750000000, 0.248359180000000, 0.438215830000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.403456530000000, 0.919765950000000, 0.822100530000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.458405000000000, 0.958405000000000, 0.541595000000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.419765950000000, 0.677899470000000, 0.596543470000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.080234050000000, 0.322100530000000, 0.096543470000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.000392250000000, 0.751640820000000, 0.938215830000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.561784170000000, 0.999607750000000, 0.251640820000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.958405000000000, 0.541595000000000, 0.458405000000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.748359180000000, 0.061784170000000, 0.500392250000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.999607750000000, 0.251640820000000, 0.561784170000000 ] mass: 200.590000 - symbol: As # 33 coordinates: [ 0.965837730000000, 0.465837730000000, 0.034162270000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.534162270000000, 0.534162270000000, 0.534162270000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.068147750000000, 0.431852250000000, 0.568147750000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.072099650000000, 0.572099650000000, 0.927900350000000 ] mass: 74.921600 - symbol: As # 37 coordinates: [ 0.848865440000000, 0.651134560000000, 0.348865440000000 ] mass: 74.921600 - symbol: As # 38 coordinates: [ 0.651134560000000, 0.348865440000000, 0.848865440000000 ] mass: 74.921600 - symbol: As # 39 coordinates: [ 0.034162270000000, 0.965837730000000, 0.465837730000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.427900350000000, 0.427900350000000, 0.427900350000000 ] mass: 74.921600 - symbol: As # 41 coordinates: [ 0.151134560000000, 0.151134560000000, 0.151134560000000 ] mass: 74.921600 - symbol: As # 42 coordinates: [ 0.568147750000000, 0.068147750000000, 0.431852250000000 ] mass: 74.921600 - symbol: As # 43 coordinates: [ 0.572099650000000, 0.927900350000000, 0.072099650000000 ] mass: 74.921600 - symbol: As # 44 coordinates: [ 0.927900350000000, 0.072099650000000, 0.572099650000000 ] mass: 74.921600 - symbol: As # 45 coordinates: [ 0.431852250000000, 0.568147750000000, 0.068147750000000 ] mass: 74.921600 - symbol: As # 46 coordinates: [ 0.348865440000000, 0.848865440000000, 0.651134560000000 ] mass: 74.921600 - symbol: As # 47 coordinates: [ 0.931852250000000, 0.931852250000000, 0.931852250000000 ] mass: 74.921600 - symbol: As # 48 coordinates: [ 0.465837730000000, 0.034162270000000, 0.965837730000000 ] mass: 74.921600 - symbol: I # 49 coordinates: [ 0.512214930000000, 0.731858850000000, 0.316303190000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.796287790000000, 0.187940010000000, 0.049895820000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.703712210000000, 0.812059990000000, 0.549895820000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.816303190000000, 0.987785070000000, 0.268141150000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.687940010000000, 0.450104180000000, 0.203712210000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.183696810000000, 0.487785070000000, 0.231858850000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.549895820000000, 0.703712210000000, 0.812059990000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.450104180000000, 0.203712210000000, 0.687940010000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.768141150000000, 0.683696810000000, 0.012214930000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.231858850000000, 0.183696810000000, 0.487785070000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.487785070000000, 0.231858850000000, 0.183696810000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.296287790000000, 0.312059990000000, 0.950104180000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.312059990000000, 0.950104180000000, 0.296287790000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.683696810000000, 0.012214930000000, 0.768141150000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.049895820000000, 0.796287790000000, 0.187940010000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.950104180000000, 0.296287790000000, 0.312059990000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.012214930000000, 0.768141150000000, 0.683696810000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.731858850000000, 0.316303190000000, 0.512214930000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.187940010000000, 0.049895820000000, 0.796287790000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.268141150000000, 0.816303190000000, 0.987785070000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.203712210000000, 0.687940010000000, 0.450104180000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.812059990000000, 0.549895820000000, 0.703712210000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.316303190000000, 0.512214930000000, 0.731858850000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.987785070000000, 0.268141150000000, 0.816303190000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.076103353593134, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.076103353593134, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076103353593134 ] # c*unit_cell: lattice: - [ 13.140025410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.140025410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.140025410000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.764721100000000, 0.764721100000000, 0.764721100000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.235278900000000, 0.264721100000000, 0.735278900000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.264721100000000, 0.735278900000000, 0.235278900000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.735278900000000, 0.235278900000000, 0.264721100000000 ] mass: 118.710000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.322100530000000, 0.096543470000000, 0.080234050000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.061784170000000, 0.500392250000000, 0.748359180000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.438215830000000, 0.499607750000000, 0.248359180000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.938215830000000, 0.000392250000000, 0.751640820000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.541595000000000, 0.458405000000000, 0.958405000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.677899470000000, 0.596543470000000, 0.419765950000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.580234050000000, 0.177899470000000, 0.903456530000000 ] mass: 200.590000 reduced_to: 11 - 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symbol: Hg # 21 coordinates: [ 0.822100530000000, 0.403456530000000, 0.919765950000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.919765950000000, 0.822100530000000, 0.403456530000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.499607750000000, 0.248359180000000, 0.438215830000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.403456530000000, 0.919765950000000, 0.822100530000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.458405000000000, 0.958405000000000, 0.541595000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.419765950000000, 0.677899470000000, 0.596543470000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.080234050000000, 0.322100530000000, 0.096543470000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.000392250000000, 0.751640820000000, 0.938215830000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.561784170000000, 0.999607750000000, 0.251640820000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.958405000000000, 0.541595000000000, 0.458405000000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.748359180000000, 0.061784170000000, 0.500392250000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.999607750000000, 0.251640820000000, 0.561784170000000 ] mass: 200.590000 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.965837730000000, 0.465837730000000, 0.034162270000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.534162270000000, 0.534162270000000, 0.534162270000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.068147750000000, 0.431852250000000, 0.568147750000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.072099650000000, 0.572099650000000, 0.927900350000000 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.848865440000000, 0.651134560000000, 0.348865440000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.651134560000000, 0.348865440000000, 0.848865440000000 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.034162270000000, 0.965837730000000, 0.465837730000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.427900350000000, 0.427900350000000, 0.427900350000000 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.151134560000000, 0.151134560000000, 0.151134560000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.568147750000000, 0.068147750000000, 0.431852250000000 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.572099650000000, 0.927900350000000, 0.072099650000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.927900350000000, 0.072099650000000, 0.572099650000000 ] mass: 74.921600 reduced_to: 44 - symbol: As # 45 coordinates: [ 0.431852250000000, 0.568147750000000, 0.068147750000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.348865440000000, 0.848865440000000, 0.651134560000000 ] mass: 74.921600 reduced_to: 46 - symbol: As # 47 coordinates: [ 0.931852250000000, 0.931852250000000, 0.931852250000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 48 coordinates: [ 0.465837730000000, 0.034162270000000, 0.965837730000000 ] mass: 74.921600 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.512214930000000, 0.731858850000000, 0.316303190000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.796287790000000, 0.187940010000000, 0.049895820000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.703712210000000, 0.812059990000000, 0.549895820000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.816303190000000, 0.987785070000000, 0.268141150000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.687940010000000, 0.450104180000000, 0.203712210000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.183696810000000, 0.487785070000000, 0.231858850000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.549895820000000, 0.703712210000000, 0.812059990000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.450104180000000, 0.203712210000000, 0.687940010000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.768141150000000, 0.683696810000000, 0.012214930000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.231858850000000, 0.183696810000000, 0.487785070000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.487785070000000, 0.231858850000000, 0.183696810000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.296287790000000, 0.312059990000000, 0.950104180000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.312059990000000, 0.950104180000000, 0.296287790000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.683696810000000, 0.012214930000000, 0.768141150000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.049895820000000, 0.796287790000000, 0.187940010000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.950104180000000, 0.296287790000000, 0.312059990000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.012214930000000, 0.768141150000000, 0.683696810000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.731858850000000, 0.316303190000000, 0.512214930000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.187940010000000, 0.049895820000000, 0.796287790000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.268141150000000, 0.816303190000000, 0.987785070000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.203712210000000, 0.687940010000000, 0.450104180000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.812059990000000, 0.549895820000000, 0.703712210000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.316303190000000, 0.512214930000000, 0.731858850000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.987785070000000, 0.268141150000000, 0.816303190000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 13.140025410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.140025410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.140025410000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.764721100000000, 0.764721100000000, 0.764721100000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.235278900000000, 0.264721100000000, 0.735278900000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.264721100000000, 0.735278900000000, 0.235278900000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.735278900000000, 0.235278900000000, 0.264721100000000 ] mass: 118.710000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.322100530000000, 0.096543470000000, 0.080234050000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.061784170000000, 0.500392250000000, 0.748359180000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.438215830000000, 0.499607750000000, 0.248359180000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.938215830000000, 0.000392250000000, 0.751640820000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.541595000000000, 0.458405000000000, 0.958405000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.677899470000000, 0.596543470000000, 0.419765950000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.580234050000000, 0.177899470000000, 0.903456530000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.041595000000000, 0.041595000000000, 0.041595000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.177899470000000, 0.903456530000000, 0.580234050000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.251640820000000, 0.561784170000000, 0.999607750000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.903456530000000, 0.580234050000000, 0.177899470000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.248359180000000, 0.438215830000000, 0.499607750000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.751640820000000, 0.938215830000000, 0.000392250000000 ] mass: 200.590000 reduced_to: 17 - 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