# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb246a7d-832e-4cfe-97b6-1981d7bc8f26/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 Zn2Hg2H2S2O11 / Pbcm (57) / materials id 761169](https://mdr.nims.go.jp/datasets/9a3c4093-db39-4966-96aa-32f880f04193) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.098115420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.270135399999999, 0.000000000000000 ] # b - 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symbol: O # 60 coordinates: [ 0.748549130000000, 0.534450990000000, 0.885117160000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.748549130000000, 0.965549010000000, 0.114882840000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.748549130000000, 0.965549010000000, 0.385117160000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.779438130000000, 0.096218840000000, 0.535087560000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.779438130000000, 0.096218840000000, 0.964912440000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.779438130000000, 0.403781160000000, 0.035087560000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.779438130000000, 0.403781160000000, 0.464912440000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.782501200000000, 0.735118390000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.782501200000000, 0.764881610000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.788819060000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 - 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[ 0.000000000000000, 11.270135399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.959360470000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.026825350000000, 0.168713980000000, 0.623876360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.026825350000000, 0.168713980000000, 0.876123640000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.026825350000000, 0.331286020000000, 0.123876360000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.026825350000000, 0.331286020000000, 0.376123640000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.973174650000000, 0.668713980000000, 0.623876360000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.973174650000000, 0.668713980000000, 0.876123640000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.973174650000000, 0.831286020000000, 0.376123640000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.973174650000000, 0.831286020000000, 0.123876360000000 ] mass: 65.380000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.202613160000000, 0.420889160000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.202613160000000, 0.079110840000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.470727510000000, 0.670811020000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.470727510000000, 0.829188980000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.529272490000000, 0.170811020000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.529272490000000, 0.329188980000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.797386840000000, 0.579110840000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.797386840000000, 0.920889160000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.317962320000000, 0.308874950000000, 0.532085540000000 ] mass: 1.007940 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.220561870000000, 0.903781160000000, 0.464912440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.220561870000000, 0.903781160000000, 0.035087560000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.251450870000000, 0.034450990000000, 0.614882840000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.251450870000000, 0.034450990000000, 0.885117160000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.251450870000000, 0.465549010000000, 0.114882840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.251450870000000, 0.465549010000000, 0.385117160000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.494278470000000, 0.867940790000000, 0.598465940000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.494278470000000, 0.867940790000000, 0.901534060000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.494278470000000, 0.632059210000000, 0.098465940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.494278470000000, 0.632059210000000, 0.401534060000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.505721530000000, 0.132059210000000, 0.098465940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.505721530000000, 0.132059210000000, 0.401534060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.505721530000000, 0.367940790000000, 0.598465940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.505721530000000, 0.367940790000000, 0.901534060000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.748549130000000, 0.534450990000000, 0.614882840000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.748549130000000, 0.534450990000000, 0.885117160000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.748549130000000, 0.965549010000000, 0.114882840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.748549130000000, 0.965549010000000, 0.385117160000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.779438130000000, 0.096218840000000, 0.535087560000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.779438130000000, 0.096218840000000, 0.964912440000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.779438130000000, 0.403781160000000, 0.035087560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.779438130000000, 0.403781160000000, 0.464912440000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.782501200000000, 0.735118390000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.782501200000000, 0.764881610000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.788819060000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.788819060000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.840455450000000, 0.103088920000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.840455450000000, 0.396911080000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.890028900000000, 0.335996460000000, 0.635717700000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.890028900000000, 0.335996460000000, 0.864282300000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.890028900000000, 0.164003540000000, 0.135717700000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.890028900000000, 0.164003540000000, 0.364282300000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 6.098115420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.270135399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.959360470000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.026825350000000, 0.168713980000000, 0.623876360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.026825350000000, 0.168713980000000, 0.876123640000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.026825350000000, 0.331286020000000, 0.123876360000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.026825350000000, 0.331286020000000, 0.376123640000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.973174650000000, 0.668713980000000, 0.623876360000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.973174650000000, 0.668713980000000, 0.876123640000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.973174650000000, 0.831286020000000, 0.376123640000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.973174650000000, 0.831286020000000, 0.123876360000000 ] mass: 65.380000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.202613160000000, 0.420889160000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.202613160000000, 0.079110840000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.470727510000000, 0.670811020000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 11 - 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