# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb2f0403-9cdb-445a-b004-d4cae8bf59e8/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 Cs2LiAsO4 / Cmc2_1 (36) / materials id 14364](https://mdr.nims.go.jp/datasets/96718570-205c-4574-951b-7c206749d62a) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"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: - [ 2.971175250000000, -6.074247630000000, 0.000000000000000 ] # a - [ 2.971175250000000, 6.074247630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.132788050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.205915090000000, 0.794084910000000, 0.768312060000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.794084910000000, 0.205915090000000, 0.268312060000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.109515920000000, 0.422649840000000, 0.159385900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.890484080000000, 0.577350160000000, 0.659385900000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.362998930000000, 0.637001070000000, 0.863166850000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.637001070000000, 0.362998930000000, 0.363166850000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.577350160000000, 0.890484080000000, 0.159385900000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.422649840000000, 0.109515920000000, 0.659385900000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.834082300000000, 0.165917700000000, 0.513817570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.165917700000000, 0.834082300000000, 0.013817570000000 ] mass: 15.999400 - symbol: As # 11 coordinates: [ 0.304274440000000, 0.695725560000000, 0.054378330000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.695725560000000, 0.304274440000000, 0.554378330000000 ] mass: 74.921600 - symbol: Cs # 13 coordinates: [ 0.935232280000000, 0.064767720000000, 0.852430790000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.064767720000000, 0.935232280000000, 0.352430790000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.395561740000000, 0.604438260000000, 0.497622630000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.604438260000000, 0.395561740000000, 0.997622630000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.168283577348728, -0.082314721173131, 0.000000000000000 ] # a* - [ 0.168283577348728, 0.082314721173131, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122959063220638 ] # c*unit_cell: lattice: - [ 5.942350500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.148495260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.132788050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.794084910000000, 0.768312060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.705915090000000, 0.268312060000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.294084910000000, 0.768312060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.205915090000000, 0.268312060000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.766082880000000, 0.656566960000000, 0.159385900000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.733917120000000, 0.843433040000000, 0.659385900000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.637001070000000, 0.863166850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.862998930000000, 0.363166850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.233917120000000, 0.656566960000000, 0.159385900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.266082880000000, 0.843433040000000, 0.659385900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.665917700000000, 0.513817570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.834082300000000, 0.013817570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.266082880000000, 0.156566960000000, 0.159385900000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.233917120000000, 0.343433040000000, 0.659385900000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.137001070000000, 0.863166850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.362998930000000, 0.363166850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.733917120000000, 0.156566960000000, 0.159385900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.766082880000000, 0.343433040000000, 0.659385900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.165917700000000, 0.513817570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.334082300000000, 0.013817570000000 ] mass: 15.999400 reduced_to: 12 - symbol: As # 21 coordinates: [ 0.000000000000000, 0.695725560000000, 0.054378330000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.804274440000000, 0.554378330000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.500000000000000, 0.195725560000000, 0.054378330000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.000000000000000, 0.304274440000000, 0.554378330000000 ] mass: 74.921600 reduced_to: 22 - symbol: Cs # 25 coordinates: [ 0.500000000000000, 0.564767720000000, 0.852430790000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.000000000000000, 0.935232280000000, 0.352430790000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.604438260000000, 0.497622630000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.500000000000000, 0.895561740000000, 0.997622630000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.064767720000000, 0.852430790000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.435232280000000, 0.352430790000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.500000000000000, 0.104438260000000, 0.497622630000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 32 coordinates: [ 0.000000000000000, 0.395561740000000, 0.997622630000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 11.884701000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.148495260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.265576100000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.794084910000000, 0.384156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.794084910000000, 0.384156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.794084910000000, 0.884156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.794084910000000, 0.884156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.705915090000000, 0.134156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.705915090000000, 0.134156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.705915090000000, 0.634156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.705915090000000, 0.634156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.294084910000000, 0.384156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.294084910000000, 0.384156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.294084910000000, 0.884156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.294084910000000, 0.884156030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.205915090000000, 0.134156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.205915090000000, 0.134156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.205915090000000, 0.634156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.205915090000000, 0.634156030000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.383041440000000, 0.656566960000000, 0.079692950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.883041440000000, 0.656566960000000, 0.079692950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.383041440000000, 0.656566960000000, 0.579692950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.883041440000000, 0.656566960000000, 0.579692950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.366958560000000, 0.843433040000000, 0.329692950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.866958560000000, 0.843433040000000, 0.329692950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.366958560000000, 0.843433040000000, 0.829692950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.866958560000000, 0.843433040000000, 0.829692950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.637001070000000, 0.431583425000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.750000000000000, 0.334082300000000, 0.506908785000000 ] mass: 15.999400 reduced_to: 45 - symbol: As # 81 coordinates: [ 0.000000000000000, 0.695725560000000, 0.027189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.500000000000000, 0.695725560000000, 0.027189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.000000000000000, 0.695725560000000, 0.527189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.500000000000000, 0.695725560000000, 0.527189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.250000000000000, 0.804274440000000, 0.277189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.750000000000000, 0.804274440000000, 0.277189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.250000000000000, 0.804274440000000, 0.777189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.750000000000000, 0.804274440000000, 0.777189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.250000000000000, 0.195725560000000, 0.027189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 90 coordinates: [ 0.750000000000000, 0.195725560000000, 0.027189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 91 coordinates: [ 0.250000000000000, 0.195725560000000, 0.527189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 92 coordinates: [ 0.750000000000000, 0.195725560000000, 0.527189165000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 93 coordinates: [ 0.000000000000000, 0.304274440000000, 0.277189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 94 coordinates: [ 0.500000000000000, 0.304274440000000, 0.277189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 95 coordinates: [ 0.000000000000000, 0.304274440000000, 0.777189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 96 coordinates: [ 0.500000000000000, 0.304274440000000, 0.777189165000000 ] mass: 74.921600 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.250000000000000, 0.564767720000000, 0.426215395000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.750000000000000, 0.564767720000000, 0.426215395000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.250000000000000, 0.564767720000000, 0.926215395000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.750000000000000, 0.564767720000000, 0.926215395000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.000000000000000, 0.935232280000000, 0.176215395000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.500000000000000, 0.935232280000000, 0.176215395000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.935232280000000, 0.676215395000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.935232280000000, 0.676215395000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.604438260000000, 0.248811315000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.604438260000000, 0.248811315000000 ] mass: 132.905452 reduced_to: 105 - 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