# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de89cd2b-cfd5-4a48-8b27-55490315e9ef/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 Na2SnO2 / Pbcn (60) / materials id 778057](https://mdr.nims.go.jp/datasets/8006d31a-41f0-4f9b-817e-61e94cfa6d04) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.809028260000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.777375880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.758252290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.886429640000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.370878000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.629122000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.113570360000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.149180270000000, 0.874293940000000, 0.418677040000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.149180270000000, 0.125706060000000, 0.918677040000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.350819730000000, 0.625706060000000, 0.918677040000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.350819730000000, 0.374293940000000, 0.418677040000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.870878000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.613570360000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.386429640000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.129122000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.649180270000000, 0.625706060000000, 0.581322960000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.649180270000000, 0.374293940000000, 0.081322960000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.850819730000000, 0.874293940000000, 0.081322960000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.850819730000000, 0.125706060000000, 0.581322960000000 ] mass: 22.989769 - symbol: Sn # 17 coordinates: [ 0.158810400000000, 0.632582010000000, 0.932277330000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.158810400000000, 0.367417990000000, 0.432277330000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.341189600000000, 0.867417990000000, 0.432277330000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.341189600000000, 0.132582010000000, 0.932277330000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.658810400000000, 0.867417990000000, 0.067722670000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.658810400000000, 0.132582010000000, 0.567722670000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.841189600000000, 0.632582010000000, 0.567722670000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.841189600000000, 0.367417990000000, 0.067722670000000 ] mass: 118.710000 - symbol: O # 25 coordinates: [ 0.088617430000000, 0.150694440000000, 0.559075440000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.088617430000000, 0.849305560000000, 0.059075440000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.098194210000000, 0.596339380000000, 0.613075020000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.098194210000000, 0.403660620000000, 0.113075020000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.401805790000000, 0.903660620000000, 0.113075020000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.401805790000000, 0.096339380000000, 0.613075020000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.411382570000000, 0.650694440000000, 0.559075440000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.411382570000000, 0.349305560000000, 0.059075440000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.588617430000000, 0.650694440000000, 0.940924560000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.588617430000000, 0.349305560000000, 0.440924560000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.598194210000000, 0.903660620000000, 0.386924980000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.598194210000000, 0.096339380000000, 0.886924980000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.901805790000000, 0.596339380000000, 0.886924980000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.901805790000000, 0.403660620000000, 0.386924980000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.911382570000000, 0.849305560000000, 0.440924560000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.911382570000000, 0.150694440000000, 0.940924560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.059491838822097, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147549732773564, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173663804508295 ] # c*unit_cell: lattice: - [ 16.809028260000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.777375880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.758252290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.886429640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.370878000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.629122000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.113570360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.149180270000000, 0.874293940000000, 0.418677040000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.149180270000000, 0.125706060000000, 0.918677040000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.350819730000000, 0.625706060000000, 0.918677040000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.350819730000000, 0.374293940000000, 0.418677040000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.870878000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.613570360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.386429640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.129122000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.649180270000000, 0.625706060000000, 0.581322960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.649180270000000, 0.374293940000000, 0.081322960000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.850819730000000, 0.874293940000000, 0.081322960000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.850819730000000, 0.125706060000000, 0.581322960000000 ] mass: 22.989769 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.158810400000000, 0.632582010000000, 0.932277330000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.158810400000000, 0.367417990000000, 0.432277330000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.341189600000000, 0.867417990000000, 0.432277330000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.341189600000000, 0.132582010000000, 0.932277330000000 ] mass: 118.710000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.658810400000000, 0.867417990000000, 0.067722670000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.658810400000000, 0.132582010000000, 0.567722670000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.841189600000000, 0.632582010000000, 0.567722670000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.841189600000000, 0.367417990000000, 0.067722670000000 ] mass: 118.710000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.088617430000000, 0.150694440000000, 0.559075440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.088617430000000, 0.849305560000000, 0.059075440000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.098194210000000, 0.596339380000000, 0.613075020000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.098194210000000, 0.403660620000000, 0.113075020000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.401805790000000, 0.903660620000000, 0.113075020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.401805790000000, 0.096339380000000, 0.613075020000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.411382570000000, 0.650694440000000, 0.559075440000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.411382570000000, 0.349305560000000, 0.059075440000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.588617430000000, 0.650694440000000, 0.940924560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.588617430000000, 0.349305560000000, 0.440924560000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.598194210000000, 0.903660620000000, 0.386924980000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.598194210000000, 0.096339380000000, 0.886924980000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.901805790000000, 0.596339380000000, 0.886924980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.901805790000000, 0.403660620000000, 0.386924980000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.911382570000000, 0.849305560000000, 0.440924560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.911382570000000, 0.150694440000000, 0.940924560000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 16.809028260000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.777375880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.516504579999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.886429640000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.886429640000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.370878000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.370878000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.629122000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.629122000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.113570360000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.113570360000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.149180270000000, 0.874293940000000, 0.209338520000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.149180270000000, 0.874293940000000, 0.709338520000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.149180270000000, 0.125706060000000, 0.459338520000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.149180270000000, 0.125706060000000, 0.959338520000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.350819730000000, 0.625706060000000, 0.459338520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.350819730000000, 0.625706060000000, 0.959338520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.350819730000000, 0.374293940000000, 0.209338520000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.350819730000000, 0.374293940000000, 0.709338520000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.870878000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.870878000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.613570360000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.613570360000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.386429640000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.386429640000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.129122000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.129122000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.649180270000000, 0.625706060000000, 0.290661480000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.649180270000000, 0.625706060000000, 0.790661480000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.649180270000000, 0.374293940000000, 0.040661480000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.649180270000000, 0.374293940000000, 0.540661480000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.850819730000000, 0.874293940000000, 0.040661480000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.850819730000000, 0.874293940000000, 0.540661480000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.850819730000000, 0.125706060000000, 0.290661480000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.850819730000000, 0.125706060000000, 0.790661480000000 ] mass: 22.989769 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.158810400000000, 0.632582010000000, 0.466138665000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.158810400000000, 0.632582010000000, 0.966138665000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.158810400000000, 0.367417990000000, 0.216138665000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.158810400000000, 0.367417990000000, 0.716138665000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 37 coordinates: [ 0.341189600000000, 0.867417990000000, 0.216138665000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.341189600000000, 0.867417990000000, 0.716138665000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.341189600000000, 0.132582010000000, 0.466138665000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.341189600000000, 0.132582010000000, 0.966138665000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 41 coordinates: [ 0.658810400000000, 0.867417990000000, 0.033861335000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.658810400000000, 0.867417990000000, 0.533861335000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.658810400000000, 0.132582010000000, 0.283861335000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.658810400000000, 0.132582010000000, 0.783861335000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.841189600000000, 0.632582010000000, 0.283861335000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.841189600000000, 0.632582010000000, 0.783861335000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.841189600000000, 0.367417990000000, 0.033861335000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.841189600000000, 0.367417990000000, 0.533861335000000 ] mass: 118.710000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.088617430000000, 0.150694440000000, 0.279537720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.088617430000000, 0.150694440000000, 0.779537720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.088617430000000, 0.849305560000000, 0.029537720000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.088617430000000, 0.849305560000000, 0.529537720000000 ] mass: 15.999400 reduced_to: 51 - 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symbol: O # 62 coordinates: [ 0.411382570000000, 0.650694440000000, 0.779537720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.411382570000000, 0.349305560000000, 0.029537720000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.411382570000000, 0.349305560000000, 0.529537720000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.588617430000000, 0.650694440000000, 0.470462280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.588617430000000, 0.650694440000000, 0.970462280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.588617430000000, 0.349305560000000, 0.220462280000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.588617430000000, 0.349305560000000, 0.720462280000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.598194210000000, 0.903660620000000, 0.193462490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.598194210000000, 0.903660620000000, 0.693462490000000 ] mass: 15.999400 reduced_to: 69 - 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