# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6d34aa8-f237-4756-8470-0083f46f6cb7/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 TlSbO3 / P-31c (163) / materials id 557787](https://mdr.nims.go.jp/datasets/6c3743d3-85a8-4de3-8e2a-1f83c7762814) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.354926170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.677463090000000, 4.637502090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.324336340000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.932301700000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432301700000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.067698300000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567698300000000 ] mass: 204.383300 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.284868370000000, 0.333324430000000, 0.828346150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.715131630000000, 0.048456050000000, 0.328346150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.715131630000000, 0.666675570000000, 0.171653850000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.048456050000000, 0.333324430000000, 0.671653850000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.951543950000000, 0.284868370000000, 0.171653850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.333324430000000, 0.048456050000000, 0.171653850000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.666675570000000, 0.715131630000000, 0.671653850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.048456050000000, 0.715131630000000, 0.828346150000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.333324430000000, 0.284868370000000, 0.328346150000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.666675570000000, 0.951543950000000, 0.828346150000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.951543950000000, 0.666675570000000, 0.328346150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.284868370000000, 0.951543950000000, 0.671653850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.186743937872070, 0.107816663201486, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215633326000291, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069811262194923 ] # c*unit_cell: lattice: - [ 5.354926170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.677463090000000, 4.637502090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.324336340000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.932301700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432301700000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.067698300000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567698300000000 ] mass: 204.383300 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.284868370000000, 0.333324430000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.715131630000000, 0.048456050000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.715131630000000, 0.666675570000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.048456050000000, 0.333324430000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.951543950000000, 0.284868370000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.333324430000000, 0.048456050000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.666675570000000, 0.715131630000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.048456050000000, 0.715131630000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.333324430000000, 0.284868370000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.666675570000000, 0.951543950000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.951543950000000, 0.666675570000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.284868370000000, 0.951543950000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.709852339999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.354926180000000, 9.275004180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.324336340000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.932301700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.932301700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.932301700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.932301700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.432301700000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.432301700000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.432301700000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.432301700000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.067698300000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.067698300000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.067698300000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.067698300000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.567698300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.567698300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.567698300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.567698300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Sb # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.142434185000000, 0.166662215000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.642434185000000, 0.166662215000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.142434185000000, 0.666662215000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.642434185000000, 0.666662215000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.357565815000000, 0.024228025000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.857565815000000, 0.024228025000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.357565815000000, 0.524228025000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.857565815000000, 0.524228025000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.357565815000000, 0.333337785000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.857565815000000, 0.333337785000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.357565815000000, 0.833337785000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.857565815000000, 0.833337785000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.024228025000000, 0.166662215000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.524228025000000, 0.166662215000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.024228025000000, 0.666662215000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.524228025000000, 0.666662215000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.475771975000000, 0.142434185000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.975771975000000, 0.142434185000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.475771975000000, 0.642434185000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.975771975000000, 0.642434185000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166662215000000, 0.024228025000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.666662215000000, 0.024228025000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.166662215000000, 0.524228025000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.666662215000000, 0.524228025000000, 0.171653850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.333337785000000, 0.357565815000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833337785000000, 0.357565815000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333337785000000, 0.857565815000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833337785000000, 0.857565815000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.024228025000000, 0.357565815000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.524228025000000, 0.357565815000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.024228025000000, 0.857565815000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.524228025000000, 0.857565815000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.166662215000000, 0.142434185000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.666662215000000, 0.142434185000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.166662215000000, 0.642434185000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.666662215000000, 0.642434185000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.333337785000000, 0.475771975000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.833337785000000, 0.475771975000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.333337785000000, 0.975771975000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.833337785000000, 0.975771975000000, 0.828346150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.475771975000000, 0.333337785000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.975771975000000, 0.333337785000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.475771975000000, 0.833337785000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.975771975000000, 0.833337785000000, 0.328346150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.142434185000000, 0.475771975000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.642434185000000, 0.475771975000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.142434185000000, 0.975771975000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.642434185000000, 0.975771975000000, 0.671653850000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tl) - [ 1.605328510000000, -0.019735600000000, 0.000000000000000 ] - [ 0.019735600000000, 1.605328510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.115903700000000 ]- # 2 (Tl) - [ 1.605328510021093, 0.019735599963465, 0.000000000000000 ] - [ -0.019735600036535, 1.605328509978907, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.115903700000000 ]- # 3 (Tl) - [ 1.605328510000000, -0.019735600000000, 0.000000000000000 ] - [ 0.019735600000000, 1.605328510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.115903700000000 ]- # 4 (Tl) - [ 1.605328510021093, 0.019735599963465, 0.000000000000000 ] - [ -0.019735600036535, 1.605328509978907, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.115903700000000 ]- # 5 (Sb) - [ 4.834604090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.834604090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.445187550000000 ]- # 6 (Sb) - [ 5.106866230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.106866230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.315835440000000 ]- # 7 (Sb) - [ 4.834604090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.834604090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.445187550000000 ]- # 8 (Sb) - [ 5.106866230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.106866230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.315835440000000 ]- # 9 (O) - [ -1.990051510000000, 0.037438850000000, -0.772509350000000 ] - [ 0.008186270000000, -2.393990930000000, -0.093044910000000 ] - [ -0.707619090000000, -0.076015030000000, -1.832138400000000 ]- # 10 (O) - [ -2.273249818885003, 0.171690889015756, 0.466833929881924 ] - [ 0.200943470052665, -2.110792621114997, 0.622490268922882 ] - [ 0.419640491592899, 0.574808592076033, -1.832138400000000 ]- # 11 (O) - [ -1.990051510000000, 0.037438850000000, -0.772509350000000 ] - [ 0.008186270000000, -2.393990930000000, -0.093044910000000 ] - [ -0.707619090000000, -0.076015030000000, -1.832138400000000 ]- # 12 (O) - [ -1.990051509919269, -0.037438850000000, -0.772509350000000 ] - [ -0.008186269128972, -2.393990930080731, 0.093044908334212 ] - [ -0.707619090163914, 0.076015030000000, -1.832138400000000 ]- # 13 (O) - [ -2.312762331532529, 0.178130909714623, 0.305675420118076 ] - [ 0.148878329541176, -2.071280108467472, 0.715535177916233 ] - [ 0.287978597167622, 0.650823622076034, -1.832138400000000 ]- # 14 (O) - [ -2.273249818514780, -0.171690889015756, 0.466833929881924 ] - [ -0.200943470402977, -2.110792621485220, -0.622490267916233 ] - [ 0.419640492832378, -0.574808592076034, -1.832138400000000 ]- # 15 (O) - [ -2.312762331148419, -0.178130909714623, 0.305675420118076 ] - [ -0.148878330061892, -2.071280108851581, -0.715535177257095 ] - [ 0.287978598571015, -0.650823622076034, -1.832138400000000 ]- # 16 (O) - [ -2.312762331532529, 0.178130909714623, 0.305675420118076 ] - [ 0.148878329541176, -2.071280108467472, 0.715535177916233 ] - 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