# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/944ac378-10e8-41c2-90ad-7fee73054f91/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 Na26In4O19 / Cc (9) / materials id 532091](https://mdr.nims.go.jp/datasets/bd74ff1e-12b4-4480-8817-1f3f0de3865d) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.443323220000000, 0.814955540000000, 0.860131080000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.318144600000000, 0.558644440000000, 0.649847740000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.406878090000000, 0.851601490000000, 0.171303810000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.357701380000000, 0.677187880000000, 0.409280590000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.443124130000000, 0.265223530000000, 0.590216270000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.383364250000000, 0.131957350000000, 0.756587010000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.145907470000000, 0.589488230000000, 0.458794900000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.458161910000000, 0.644071450000000, 0.087822290000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.316953710000000, 0.362537070000000, 0.446263830000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.174507070000000, 0.101253710000000, 0.512580890000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.348579010000000, 0.914813110000000, 0.539607010000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.394747110000000, 0.049974930000000, 0.368293240000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.265223530000000, 0.443124130000000, 0.090216270000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.317233400000000, 0.185004760000000, 0.228643970000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.240510710000000, 0.830049490000000, 0.686389570000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.244786980000000, 0.618543240000000, 0.875365530000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.131957350000000, 0.383364250000000, 0.256587010000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.362537070000000, 0.316953710000000, 0.946263830000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.053866110000000, 0.154273290000000, 0.295386510000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.101253710000000, 0.174507070000000, 0.012580890000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.049974930000000, 0.394747110000000, 0.868293240000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.914813110000000, 0.348579010000000, 0.039607010000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.830049490000000, 0.240510710000000, 0.186389570000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.185004760000000, 0.317233400000000, 0.728643970000000 ] mass: 22.989769 - symbol: Na # 33 coordinates: [ 0.099959900000000, 0.954821700000000, 0.164873480000000 ] mass: 22.989769 - symbol: Na # 34 coordinates: [ 0.861171580000000, 0.944350360000000, 0.315607710000000 ] mass: 22.989769 - symbol: Na # 35 coordinates: [ 0.154273290000000, 0.053866110000000, 0.795386510000000 ] mass: 22.989769 - symbol: Na # 36 coordinates: [ 0.942907070000000, 0.584530130000000, 0.257210090000000 ] mass: 22.989769 - symbol: Na # 37 coordinates: [ 0.087578900000000, 0.762674380000000, 0.938801080000000 ] mass: 22.989769 - symbol: Na # 38 coordinates: [ 0.887637310000000, 0.752715490000000, 0.134586790000000 ] mass: 22.989769 - symbol: Na # 39 coordinates: [ 0.954821700000000, 0.099959900000000, 0.664873480000000 ] mass: 22.989769 - symbol: Na # 40 coordinates: [ 0.944350360000000, 0.861171580000000, 0.815607710000000 ] mass: 22.989769 - symbol: Na # 41 coordinates: [ 0.650654350000000, 0.811742230000000, 0.056614910000000 ] mass: 22.989769 - symbol: Na # 42 coordinates: [ 0.038631700000000, 0.625353940000000, 0.682906280000000 ] mass: 22.989769 - symbol: Na # 43 coordinates: [ 0.687983340000000, 0.543610200000000, 0.130552870000000 ] mass: 22.989769 - symbol: Na # 44 coordinates: [ 0.870925400000000, 0.558418660000000, 0.909432460000000 ] mass: 22.989769 - symbol: Na # 45 coordinates: [ 0.584530130000000, 0.942907070000000, 0.757210090000000 ] mass: 22.989769 - symbol: Na # 46 coordinates: [ 0.762674380000000, 0.087578900000000, 0.438801080000000 ] mass: 22.989769 - symbol: Na # 47 coordinates: [ 0.743885890000000, 0.687758890000000, 0.835791560000000 ] mass: 22.989769 - symbol: Na # 48 coordinates: [ 0.752715490000000, 0.887637310000000, 0.634586790000000 ] mass: 22.989769 - symbol: Na # 49 coordinates: [ 0.811742230000000, 0.650654350000000, 0.556614910000000 ] mass: 22.989769 - symbol: Na # 50 coordinates: [ 0.677187880000000, 0.357701380000000, 0.909280590000000 ] mass: 22.989769 - symbol: Na # 51 coordinates: [ 0.851601490000000, 0.406878090000000, 0.671303810000000 ] mass: 22.989769 - symbol: Na # 52 coordinates: [ 0.625353940000000, 0.038631700000000, 0.182906280000000 ] mass: 22.989769 - symbol: Na # 53 coordinates: [ 0.543610200000000, 0.687983340000000, 0.630552870000000 ] mass: 22.989769 - symbol: Na # 54 coordinates: [ 0.558418660000000, 0.870925400000000, 0.409432460000000 ] mass: 22.989769 - symbol: Na # 55 coordinates: [ 0.687758890000000, 0.743885890000000, 0.335791560000000 ] mass: 22.989769 - symbol: Na # 56 coordinates: [ 0.589488230000000, 0.145907470000000, 0.958794900000000 ] mass: 22.989769 - symbol: Na # 57 coordinates: [ 0.644071450000000, 0.458161910000000, 0.587822290000000 ] mass: 22.989769 - symbol: Na # 58 coordinates: [ 0.814955540000000, 0.443323220000000, 0.360131080000000 ] mass: 22.989769 - symbol: Na # 59 coordinates: [ 0.618543240000000, 0.244786980000000, 0.375365530000000 ] mass: 22.989769 - symbol: Na # 60 coordinates: [ 0.558644440000000, 0.318144600000000, 0.149847740000000 ] mass: 22.989769 - symbol: O # 61 coordinates: [ 0.438290960000000, 0.634467100000000, 0.886252880000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.373047660000000, 0.749278160000000, 0.624158930000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.502813470000000, 0.505055010000000, 0.651483300000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.377443280000000, 0.309543500000000, 0.755765500000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.505055010000000, 0.502813470000000, 0.151483300000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.134774430000000, 0.390977410000000, 0.444194190000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.309543500000000, 0.377443280000000, 0.255765500000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.248029080000000, 0.611736860000000, 0.055608330000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.114192590000000, 0.553924250000000, 0.246784350000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.254931660000000, 0.143012880000000, 0.375117340000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.193859580000000, 0.957402980000000, 0.593574870000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.443373590000000, 0.058256370000000, 0.193903690000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.357031470000000, 0.846240910000000, 0.347739630000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.390977410000000, 0.134774430000000, 0.944194190000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.143012880000000, 0.254931660000000, 0.875117340000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.058256370000000, 0.443373590000000, 0.693903690000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.957402980000000, 0.193859580000000, 0.093574870000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.999614010000000, 0.646712250000000, 0.498687950000000 ] mass: 15.999400 - 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[ 0.069648450790634, -0.049807605671194, 0.049197593804574 ] # a* - [ 0.069648450790634, 0.049807605671194, 0.049197593804574 ] # b* - [ -0.000065158906994, -0.000000000000000, 0.099255436355618 ] # c*unit_cell: lattice: - [ 14.351166290000000, 0.000000000000000, 0.009421210000000 ] # a - [ 0.000000000000000, 20.077255000000001, 0.000000000000000 ] # b - [ -7.113392230000000, 0.000000000000000, 10.070345120000001 ] # c points: - symbol: In # 1 coordinates: [ 0.503727150000000, 0.999879720000000, 0.821769800000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.503727150000000, 0.000120280000000, 0.321769800000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.908153290000000, 0.909775030000000, 0.501067770000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.157834490000000, 0.842141690000000, 0.000065700000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.932197350000000, 0.752714250000000, 0.182307090000000 ] mass: 114.818000 reduced_to: 5 - 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symbol: Na # 24 coordinates: [ 0.051116680000000, 0.592954770000000, 0.087822290000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.839745390000000, 0.522791680000000, 0.446263830000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.637880390000000, 0.463373320000000, 0.512580890000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.131696060000000, 0.783117050000000, 0.539607010000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.722361020000000, 0.327613910000000, 0.368293240000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.854173830000000, 0.588950300000000, 0.090216270000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.751119080000000, 0.433885680000000, 0.228643970000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.035280100000000, 0.794769390000000, 0.686389570000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.931665110000000, 0.686878130000000, 0.875365530000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.757660800000000, 0.625703450000000, 0.256587010000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.839745390000000, 0.477208320000000, 0.946263830000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.604069700000000, 0.550203590000000, 0.295386510000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.637880390000000, 0.536626680000000, 0.012580890000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.722361020000000, 0.672386090000000, 0.868293240000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.631696060000000, 0.716882950000000, 0.039607010000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.535280100000000, 0.705230610000000, 0.186389570000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.751119080000000, 0.566114320000000, 0.728643970000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 41 coordinates: [ 0.027390800000000, 0.927430900000000, 0.164873480000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.902760970000000, 0.041589390000000, 0.315607710000000 ] mass: 22.989769 reduced_to: 42 - symbol: Na # 43 coordinates: [ 0.604069700000000, 0.449796410000000, 0.795386510000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.763718600000000, 0.820811530000000, 0.257210090000000 ] mass: 22.989769 reduced_to: 44 - symbol: Na # 45 coordinates: [ 0.925126640000000, 0.837547740000000, 0.938801080000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.820176400000000, 0.932539090000000, 0.134586790000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.527390800000000, 0.572569100000000, 0.664873480000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.902760970000000, 0.958410610000000, 0.815607710000000 ] mass: 22.989769 reduced_to: 48 - symbol: Na # 49 coordinates: [ 0.731198290000000, 0.080543940000000, 0.056614910000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.831992820000000, 0.793361120000000, 0.682906280000000 ] mass: 22.989769 reduced_to: 50 - symbol: Na # 51 coordinates: [ 0.615796770000000, 0.927813430000000, 0.130552870000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 52 coordinates: [ 0.714672030000000, 0.843746630000000, 0.909432460000000 ] mass: 22.989769 reduced_to: 52 - symbol: Na # 53 coordinates: [ 0.763718600000000, 0.179188470000000, 0.757210090000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.425126640000000, 0.662452260000000, 0.438801080000000 ] mass: 22.989769 reduced_to: 54 - symbol: Na # 55 coordinates: [ 0.715822390000000, 0.971936500000000, 0.835791560000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.820176400000000, 0.067460910000000, 0.634586790000000 ] mass: 22.989769 reduced_to: 56 - symbol: Na # 57 coordinates: [ 0.731198290000000, 0.919456060000000, 0.556614910000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.517444630000000, 0.840256750000000, 0.909280590000000 ] mass: 22.989769 reduced_to: 58 - symbol: Na # 59 coordinates: [ 0.629239790000000, 0.777638300000000, 0.671303810000000 ] mass: 22.989769 reduced_to: 59 - symbol: Na # 60 coordinates: [ 0.331992820000000, 0.706638880000000, 0.182906280000000 ] mass: 22.989769 reduced_to: 60 - symbol: Na # 61 coordinates: [ 0.615796770000000, 0.072186570000000, 0.630552870000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.714672030000000, 0.156253370000000, 0.409432460000000 ] mass: 22.989769 reduced_to: 62 - symbol: Na # 63 coordinates: [ 0.715822390000000, 0.028063500000000, 0.335791560000000 ] mass: 22.989769 reduced_to: 63 - symbol: Na # 64 coordinates: [ 0.367697850000000, 0.778209620000000, 0.958794900000000 ] mass: 22.989769 reduced_to: 64 - symbol: Na # 65 coordinates: [ 0.551116680000000, 0.907045230000000, 0.587822290000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.629139380000000, 0.814183840000000, 0.360131080000000 ] mass: 22.989769 reduced_to: 66 - symbol: Na # 67 coordinates: [ 0.431665110000000, 0.813121870000000, 0.375365530000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 68 coordinates: [ 0.438394520000000, 0.879750080000000, 0.149847740000000 ] mass: 22.989769 reduced_to: 68 - 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