# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ac399e3-ea9f-4262-90d8-b2ebf41bdb9f/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 AsHPbO4 / P2/c (13) / materials id 504751](https://mdr.nims.go.jp/datasets/8bfa58cd-3591-46d5-93a8-d44302a769a9) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.876443400000000, 0.000000000000000, 0.023815210000000 ] # a - [ 0.000000000000000, 6.669851640000000, 0.000000000000000 ] # b - [ -0.489228790000000, 0.000000000000000, 5.781463810000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.207529650000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.792470350000000, 0.750000000000000 ] mass: 207.200000 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.793791200000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.206208800000000, 0.750000000000000 ] mass: 74.921600 - symbol: O # 5 coordinates: [ 0.645482190000000, 0.641588350000000, 0.055213220000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.354517810000000, 0.641588350000000, 0.444786780000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.354517810000000, 0.358411650000000, 0.944786780000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.645482190000000, 0.358411650000000, 0.555213220000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.750966530000000, 0.930960590000000, 0.393023280000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.249033470000000, 0.930960590000000, 0.106976720000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.249033470000000, 0.069039410000000, 0.606976720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.750966530000000, 0.069039410000000, 0.893023280000000 ] mass: 15.999400 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.204982776743202, 0.000000000000000, 0.017345689453847 ] # a* - [ 0.000000000000000, 0.149928372319838, 0.000000000000000 ] # b* - [ -0.000844372296524, 0.000000000000000, 0.172895125112452 ] # c*unit_cell: lattice: - [ 4.876443400000000, 0.000000000000000, 0.023815210000000 ] # a - [ 0.000000000000000, 6.669851640000000, 0.000000000000000 ] # b - [ -0.489228790000000, 0.000000000000000, 5.781463810000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.207529650000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.792470350000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.793791200000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.206208800000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.645482190000000, 0.641588350000000, 0.055213220000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.354517810000000, 0.641588350000000, 0.444786780000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.354517810000000, 0.358411650000000, 0.944786780000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.645482190000000, 0.358411650000000, 0.555213220000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.750966530000000, 0.930960590000000, 0.393023280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.249033470000000, 0.930960590000000, 0.106976720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.249033470000000, 0.069039410000000, 0.606976720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.750966530000000, 0.069039410000000, 0.893023280000000 ] mass: 15.999400 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14supercell: lattice: - [ 9.752886800000001, 0.000000000000000, 0.047630420000000 ] # a - [ 0.000000000000000, 13.339703280000000, 0.000000000000000 ] # b - [ -0.978457580000000, 0.000000000000000, 11.562927620000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.103764825000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.103764825000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.603764825000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.603764825000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.103764825000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.103764825000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.603764825000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.603764825000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.396235175000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.396235175000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.896235175000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.896235175000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.396235175000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.396235175000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.896235175000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.896235175000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: As # 17 coordinates: [ 0.250000000000000, 0.396895600000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.750000000000000, 0.396895600000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.250000000000000, 0.896895600000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.750000000000000, 0.896895600000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.250000000000000, 0.396895600000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 17 - 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symbol: O # 40 coordinates: [ 0.822741095000000, 0.820794175000000, 0.527606610000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.177258905000000, 0.320794175000000, 0.222393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.677258905000000, 0.320794175000000, 0.222393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.177258905000000, 0.820794175000000, 0.222393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.677258905000000, 0.820794175000000, 0.222393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.177258905000000, 0.320794175000000, 0.722393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.677258905000000, 0.320794175000000, 0.722393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.177258905000000, 0.820794175000000, 0.722393390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.677258905000000, 0.820794175000000, 0.722393390000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 58 coordinates: [ 0.822741095000000, 0.179205825000000, 0.277606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.322741095000000, 0.679205825000000, 0.277606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.822741095000000, 0.679205825000000, 0.277606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.322741095000000, 0.179205825000000, 0.777606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.822741095000000, 0.179205825000000, 0.777606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.322741095000000, 0.679205825000000, 0.777606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.822741095000000, 0.679205825000000, 0.777606610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.375483265000000, 0.465480295000000, 0.196511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.875483265000000, 0.465480295000000, 0.196511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.375483265000000, 0.965480295000000, 0.196511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.875483265000000, 0.965480295000000, 0.196511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.375483265000000, 0.465480295000000, 0.696511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.875483265000000, 0.465480295000000, 0.696511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.375483265000000, 0.965480295000000, 0.696511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.875483265000000, 0.965480295000000, 0.696511640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.124516735000000, 0.465480295000000, 0.053488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.624516735000000, 0.465480295000000, 0.053488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.124516735000000, 0.965480295000000, 0.053488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.624516735000000, 0.965480295000000, 0.053488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.124516735000000, 0.465480295000000, 0.553488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.624516735000000, 0.465480295000000, 0.553488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.124516735000000, 0.965480295000000, 0.553488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.624516735000000, 0.965480295000000, 0.553488360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.124516735000000, 0.034519705000000, 0.303488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.624516735000000, 0.034519705000000, 0.303488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.124516735000000, 0.534519705000000, 0.303488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.624516735000000, 0.534519705000000, 0.303488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.124516735000000, 0.034519705000000, 0.803488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.624516735000000, 0.034519705000000, 0.803488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.124516735000000, 0.534519705000000, 0.803488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.624516735000000, 0.534519705000000, 0.803488360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.375483265000000, 0.034519705000000, 0.446511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.875483265000000, 0.034519705000000, 0.446511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.375483265000000, 0.534519705000000, 0.446511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.875483265000000, 0.534519705000000, 0.446511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.375483265000000, 0.034519705000000, 0.946511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.875483265000000, 0.034519705000000, 0.946511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.375483265000000, 0.534519705000000, 0.946511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.875483265000000, 0.534519705000000, 0.946511640000000 ] mass: 15.999400 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 105born_effective_charge:- # 1 (Pb) - [ 3.175750730000000, 0.000000000000000, -0.248805090000000 ] - [ 0.000000000000000, 2.814710570000000, 0.000000000000000 ] - [ -0.202821420000000, 0.000000000000000, 3.629927830000000 ]- # 2 (Pb) - [ 3.175750730000000, 0.000000000000000, -0.248805090000000 ] - [ 0.000000000000000, 2.814710570000000, 0.000000000000000 ] - [ -0.202821420000000, 0.000000000000000, 3.629927830000000 ]- # 3 (As) - [ 3.885600370000000, 0.000000000000000, 0.516015310000000 ] - [ 0.000000000000000, 3.474028430000000, 0.000000000000000 ] - [ 0.205358880000000, 0.000000000000000, 3.874527810000000 ]- # 4 (As) - [ 3.885600370000000, 0.000000000000000, 0.516015310000000 ] - [ 0.000000000000000, 3.474028430000000, 0.000000000000000 ] - [ 0.205358880000000, 0.000000000000000, 3.874527810000000 ]- # 5 (O) - [ -1.662189660000000, -0.019825140000000, 0.396254790000000 ] - [ -0.338988040000000, -2.487848590000000, -0.559285690000000 ] - [ 0.267875760000000, -0.721897320000000, -1.842469830000000 ]- # 6 (O) - [ -1.662189660000000, 0.019825140000000, 0.396254790000000 ] - [ 0.338988040000000, -2.487848590000000, 0.559285690000000 ] - [ 0.267875760000000, 0.721897320000000, -1.842469830000000 ]- # 7 (O) - [ -1.662189660000000, -0.019825140000000, 0.396254790000000 ] - [ -0.338988040000000, -2.487848590000000, -0.559285690000000 ] - [ 0.267875760000000, -0.721897320000000, -1.842469830000000 ]- # 8 (O) - [ -1.662189660000000, 0.019825140000000, 0.396254790000000 ] - [ 0.338988040000000, -2.487848590000000, 0.559285690000000 ] - [ 0.267875760000000, 0.721897320000000, -1.842469830000000 ]- # 9 (O) - [ -2.148565680000000, -0.746906100000000, -0.679086890000000 ] - [ -0.708837450000000, -1.824408020000000, -0.106270210000000 ] - [ -0.620301290000000, 0.197742020000000, -2.173105840000000 ]- # 10 (O) - [ -2.148565680000000, 0.746906100000000, -0.679086890000000 ] - 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