# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/769386f0-2dff-47f4-bcce-cf1f0c8ada19/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 Ti3Sn7O20 / Cmmm (65) / materials id 765970](https://mdr.nims.go.jp/datasets/fb287e53-ee9e-4dd4-81cd-0138176671bc) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 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, 1 ]primitive_cell: lattice: - [ 3.335414350000000, -3.337307970000000, 0.000000000000000 ] # a - [ 3.335414350000000, 3.337307970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.726477879999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200529190000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799470810000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599412640000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400587360000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.102697380000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.300681580000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.699318420000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.897302620000000 ] mass: 118.710000 - symbol: O # 11 coordinates: [ 0.809887540000000, 0.190112460000000, 0.104945270000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.796614830000000, 0.203385170000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.809419530000000, 0.190580470000000, 0.296447390000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.809887540000000, 0.190112460000000, 0.895054730000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.809419530000000, 0.190580470000000, 0.703552610000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.309358980000000, 0.309358980000000, 0.595444260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.309358980000000, 0.309358980000000, 0.404555740000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.296532160000000, 0.296532160000000, 0.798618540000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.296532160000000, 0.296532160000000, 0.201381460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.306139970000000, 0.306139970000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.690641020000000, 0.690641020000000, 0.595444260000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.690641020000000, 0.690641020000000, 0.404555740000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.703467840000000, 0.703467840000000, 0.201381460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.693860030000000, 0.693860030000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.703467840000000, 0.703467840000000, 0.798618540000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.203385170000000, 0.796614830000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.190112460000000, 0.809887540000000, 0.104945270000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.190580470000000, 0.809419530000000, 0.296447390000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.190580470000000, 0.809419530000000, 0.703552610000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.190112460000000, 0.809887540000000, 0.895054730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.149906412677034, -0.149821354365447, 0.000000000000000 ] # a* - [ 0.149906412677034, 0.149821354365447, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063587028680576 ] # c*unit_cell: lattice: - [ 6.670828700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674615940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.726477879999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 3 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599412640000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400587360000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102697380000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.300681580000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.699318420000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.897302620000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.599412640000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.400587360000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.102697380000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.300681580000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.699318420000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897302620000000 ] mass: 118.710000 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.690112460000000, 0.104945270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.703385170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.690580470000000, 0.296447390000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.690112460000000, 0.895054730000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.690580470000000, 0.703552610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.309358980000000, 0.000000000000000, 0.595444260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.309358980000000, 0.000000000000000, 0.404555740000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.296532160000000, 0.000000000000000, 0.798618540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.296532160000000, 0.000000000000000, 0.201381460000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.306139970000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.690641020000000, 0.000000000000000, 0.595444260000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.690641020000000, 0.000000000000000, 0.404555740000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.703467840000000, 0.000000000000000, 0.201381460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.693860030000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.703467840000000, 0.000000000000000, 0.798618540000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.296614830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.309887540000000, 0.104945270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.309419530000000, 0.296447390000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.309419530000000, 0.703552610000000 ] mass: 15.999400 reduced_to: 39 - 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symbol: O # 49 coordinates: [ 0.796532160000000, 0.500000000000000, 0.201381460000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 50 coordinates: [ 0.806139970000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 51 coordinates: [ 0.190641020000000, 0.500000000000000, 0.595444260000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 52 coordinates: [ 0.190641020000000, 0.500000000000000, 0.404555740000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 53 coordinates: [ 0.203467840000000, 0.500000000000000, 0.201381460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.193860030000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 55 coordinates: [ 0.203467840000000, 0.500000000000000, 0.798618540000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.796614830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.809887540000000, 0.104945270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.809419530000000, 0.296447390000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.809419530000000, 0.703552610000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.809887540000000, 0.895054730000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 13.341657400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674615940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.726477879999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.200529190000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.799470810000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599412640000000 ] mass: 118.710000 reduced_to: 13 - 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symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.102697380000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.102697380000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.300681580000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.300681580000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.699318420000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.699318420000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897302620000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.897302620000000 ] mass: 118.710000 reduced_to: 25 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.690112460000000, 0.104945270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.690112460000000, 0.104945270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.703385170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.703385170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.690580470000000, 0.296447390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.690580470000000, 0.296447390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.690112460000000, 0.895054730000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.690112460000000, 0.895054730000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.690580470000000, 0.703552610000000 ] mass: 15.999400 reduced_to: 49 - 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