# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b82f4796-0887-49c2-adf9-a934571f0822/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 Sb2PbO6 / P-31m (162) / materials id 20727](https://mdr.nims.go.jp/datasets/bfd913ac-4373-4d01-a2bf-e86a4f2ea02d) ## 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-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.334147410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.667073710000000, 4.619507160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.365240750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.378420130000000, 0.378420130000000, 0.708072980000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.621579870000000, 0.000000000000000, 0.708072980000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.621579870000000, 0.708072980000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.378420130000000, 0.000000000000000, 0.291927020000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.378420130000000, 0.291927020000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.621579870000000, 0.621579870000000, 0.291927020000000 ] mass: 15.999400 - symbol: Sb # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.187471384485042, 0.108236654608271, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216473308810717, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186384925970004 ] # c*unit_cell: lattice: - [ 5.334147410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.667073710000000, 4.619507160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.365240750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.378420130000000, 0.378420130000000, 0.708072980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.621579870000000, 0.000000000000000, 0.708072980000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.621579870000000, 0.708072980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.378420130000000, 0.000000000000000, 0.291927020000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.378420130000000, 0.291927020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.621579870000000, 0.621579870000000, 0.291927020000000 ] mass: 15.999400 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9supercell: lattice: - [ 10.668294820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.334147420000000, 9.239014320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.730481500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.189210065000000, 0.189210065000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.689210065000000, 0.189210065000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.189210065000000, 0.689210065000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.689210065000000, 0.689210065000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.189210065000000, 0.189210065000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.689210065000000, 0.189210065000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.189210065000000, 0.689210065000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.689210065000000, 0.689210065000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.310789935000000, 0.000000000000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.810789935000000, 0.000000000000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.310789935000000, 0.500000000000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.810789935000000, 0.500000000000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.310789935000000, 0.000000000000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.810789935000000, 0.000000000000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.310789935000000, 0.500000000000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.810789935000000, 0.500000000000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.310789935000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.310789935000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.810789935000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.810789935000000, 0.354036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.310789935000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.310789935000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.810789935000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.810789935000000, 0.854036490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.189210065000000, 0.000000000000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.689210065000000, 0.000000000000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.189210065000000, 0.500000000000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.689210065000000, 0.500000000000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.189210065000000, 0.000000000000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.689210065000000, 0.000000000000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.189210065000000, 0.500000000000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.689210065000000, 0.500000000000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.189210065000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.189210065000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.689210065000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.689210065000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.189210065000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.189210065000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.689210065000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.689210065000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.310789935000000, 0.310789935000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.810789935000000, 0.310789935000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.310789935000000, 0.810789935000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.810789935000000, 0.810789935000000, 0.145963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.310789935000000, 0.310789935000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.810789935000000, 0.310789935000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.310789935000000, 0.810789935000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.810789935000000, 0.810789935000000, 0.645963510000000 ] mass: 15.999400 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Pb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -2.296319850000000, 0.159360660000000, 0.417748880000000 ] - [ 0.159360660000000, -2.112306020000000, 0.723562280000000 ] - [ 0.390366120000000, 0.676133960000000, -1.880923320000000 ]- # 2 (O) - [ -2.020299097576145, -0.000000004426544, -0.835497754685857 ] - [ -0.000000004145785, -2.388326772423855, 0.000000002163807 ] - [ -0.780732246669215, -0.000000003005435, -1.880923320000000 ]- # 3 (O) - [ -2.296319857423855, -0.159360655397083, 0.417748874685857 ] - [ -0.159360656030588, -2.112306012576146, -0.723562282163807 ] - [ 0.390366126669215, -0.676133956994565, -1.880923320000000 ]- # 4 (O) - [ -2.020299097576145, -0.000000004426544, -0.835497754685857 ] - [ -0.000000004145785, -2.388326772423855, 0.000000002163807 ] - [ -0.780732246669215, -0.000000003005435, -1.880923320000000 ]- # 5 (O) - [ -2.296319857423855, -0.159360655397083, 0.417748874685857 ] - [ -0.159360656030588, -2.112306012576146, -0.723562282163807 ] - [ 0.390366126669215, -0.676133956994565, -1.880923320000000 ]- # 6 (O) - [ -2.296319850000000, 0.159360660000000, 0.417748880000000 ] - [ 0.159360660000000, -2.112306020000000, 0.723562280000000 ] - [ 0.390366120000000, 0.676133960000000, -1.880923320000000 ]- # 7 (Sb) - [ 4.998788830000000, 0.000000000000000, 0.000000000000000 ] - 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