# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f29f04fc-352a-4d55-98f7-7c549752a855/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 SiO2 / I4/mmm (139) / materials id 600003](https://mdr.nims.go.jp/datasets/910730eb-3f1e-4040-8e25-8c7007d755c3) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -6.556916425000000, 6.556916425000000, 2.634981825000000 ] # a - [ 6.556916425000000, -6.556916425000000, 2.634981825000000 ] # b - [ 6.556916425000000, 6.556916425000000, -2.634981825000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.618860190000000, 0.789276320000000, 0.408136510000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.210723680000000, 0.618860190000000, 0.829583870000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.789276320000000, 0.381139810000000, 0.170416130000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.618860190000000, 0.210723680000000, 0.829583870000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.381139810000000, 0.789276320000000, 0.170416130000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.381139810000000, 0.210723680000000, 0.591863490000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.789276320000000, 0.618860190000000, 0.408136510000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.210723680000000, 0.381139810000000, 0.591863490000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.893455360000000, 0.106544640000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.393455360000000, 0.893455360000000, 0.786910720000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.106544640000000, 0.606544640000000, 0.213089280000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.606544640000000, 0.393455360000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.106544640000000, 0.893455360000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.606544640000000, 0.106544640000000, 0.213089280000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.893455360000000, 0.393455360000000, 0.786910720000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.393455360000000, 0.606544640000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.757404650000000, 0.257404650000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.242595350000000, 0.500000000000000, 0.742595350000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.757404650000000, 0.500000000000000, 0.257404650000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.242595350000000, 0.742595350000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.685258310000000, 0.685258310000000, 0.370516620000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.314741690000000, 0.685258310000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.685258310000000, 0.314741690000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.314741690000000, 0.314741690000000, 0.629483380000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.076255356571820, 0.189754629521970 ] # a* - [ 0.076255356571820, 0.000000000000000, 0.189754629521970 ] # b* - [ 0.076255356571820, 0.076255356571820, 0.000000000000000 ] # c*unit_cell: lattice: - [ 13.113832850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.113832850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.269963650000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.789276320000000, 0.618860190000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.118860190000000, 0.710723680000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.881139810000000, 0.289276320000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.210723680000000, 0.618860190000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.789276320000000, 0.381139810000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.210723680000000, 0.381139810000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.118860190000000, 0.289276320000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.881139810000000, 0.710723680000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.289276320000000, 0.118860190000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.618860190000000, 0.210723680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.381139810000000, 0.789276320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.710723680000000, 0.118860190000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.289276320000000, 0.881139810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.710723680000000, 0.881139810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.618860190000000, 0.789276320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.381139810000000, 0.210723680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.856544640000000, 0.643455360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.143455360000000, 0.643455360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.856544640000000, 0.356544640000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.143455360000000, 0.356544640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.143455360000000, 0.356544640000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.856544640000000, 0.356544640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.143455360000000, 0.643455360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.856544640000000, 0.643455360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.757404650000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.742595350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.257404650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.242595350000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.685258310000000, 0.685258310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.185258310000000, 0.814741690000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.314741690000000, 0.685258310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.814741690000000, 0.814741690000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.356544640000000, 0.143455360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.643455360000000, 0.143455360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.356544640000000, 0.856544640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.643455360000000, 0.856544640000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.643455360000000, 0.856544640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.356544640000000, 0.856544640000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.643455360000000, 0.143455360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.356544640000000, 0.143455360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.257404650000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.242595350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.757404650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.742595350000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.185258310000000, 0.185258310000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.685258310000000, 0.314741690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.814741690000000, 0.185258310000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.314741690000000, 0.314741690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 13.113832850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.113832850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.809890950000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.789276320000000, 0.618860190000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.789276320000000, 0.618860190000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.789276320000000, 0.618860190000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.118860190000000, 0.710723680000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.118860190000000, 0.710723680000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 6 coordinates: [ 0.118860190000000, 0.710723680000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 7 coordinates: [ 0.881139810000000, 0.289276320000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.881139810000000, 0.289276320000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.881139810000000, 0.289276320000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.210723680000000, 0.618860190000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.210723680000000, 0.618860190000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 12 coordinates: [ 0.210723680000000, 0.618860190000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.789276320000000, 0.381139810000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.789276320000000, 0.381139810000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.789276320000000, 0.381139810000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.210723680000000, 0.381139810000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.210723680000000, 0.381139810000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 18 coordinates: [ 0.210723680000000, 0.381139810000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 19 coordinates: [ 0.118860190000000, 0.289276320000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.118860190000000, 0.289276320000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.118860190000000, 0.289276320000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.881139810000000, 0.710723680000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.881139810000000, 0.710723680000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 24 coordinates: [ 0.881139810000000, 0.710723680000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 25 coordinates: [ 0.289276320000000, 0.118860190000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.289276320000000, 0.118860190000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.289276320000000, 0.118860190000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.618860190000000, 0.210723680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 29 coordinates: [ 0.618860190000000, 0.210723680000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 30 coordinates: [ 0.618860190000000, 0.210723680000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 31 coordinates: [ 0.381139810000000, 0.789276320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.381139810000000, 0.789276320000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 33 coordinates: [ 0.381139810000000, 0.789276320000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 34 coordinates: [ 0.710723680000000, 0.118860190000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 35 coordinates: [ 0.710723680000000, 0.118860190000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 36 coordinates: [ 0.710723680000000, 0.118860190000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 37 coordinates: [ 0.289276320000000, 0.881139810000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.289276320000000, 0.881139810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.289276320000000, 0.881139810000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 40 coordinates: [ 0.710723680000000, 0.881139810000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 41 coordinates: [ 0.710723680000000, 0.881139810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 42 coordinates: [ 0.710723680000000, 0.881139810000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 43 coordinates: [ 0.618860190000000, 0.789276320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.618860190000000, 0.789276320000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 45 coordinates: [ 0.618860190000000, 0.789276320000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 46 coordinates: [ 0.381139810000000, 0.210723680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 47 coordinates: [ 0.381139810000000, 0.210723680000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 48 coordinates: [ 0.381139810000000, 0.210723680000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 22 - symbol: O # 49 coordinates: [ 0.856544640000000, 0.643455360000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.856544640000000, 0.643455360000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.856544640000000, 0.643455360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.143455360000000, 0.643455360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.143455360000000, 0.643455360000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.143455360000000, 0.643455360000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.856544640000000, 0.356544640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.856544640000000, 0.356544640000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.856544640000000, 0.356544640000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 55 - 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symbol: O # 76 coordinates: [ 0.000000000000000, 0.742595350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.742595350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.742595350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.257404650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.257404650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.257404650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.242595350000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.242595350000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.242595350000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - 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