# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e03c8e88-3ddc-4585-b647-626bdef49928/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 SnO / P4/nmm (129) / materials id 2097](https://mdr.nims.go.jp/datasets/96f9f1ba-4e81-4a98-bee3-52712f2a319a) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.808960100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.808960100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.748681240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.243129550000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.756870450000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.262538848857986, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262538848857986, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210584781218122 ] # c*unit_cell: lattice: - [ 3.808960100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.808960100000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 4.748681240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.243129550000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.756870450000000 ] mass: 118.710000 reduced_to: 4supercell: lattice: - [ 11.426880300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.426880300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.246043719999999 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: Sn # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.081043183333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.414376516666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.747709850000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.252290150000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.585623483333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.918956816666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.918956816666667 ] mass: 118.710000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.145650590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.145650590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.975126690000000 ]- # 2 (O) - [ -3.145650590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.145650590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.975126690000000 ]- # 3 (Sn) - 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