# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77ce83ae-fdd6-4291-8a67-d585f25e4f5d/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 Na4HgP2 / R-3m (166) / materials id 28591](https://mdr.nims.go.jp/datasets/01ce3e74-735e-4cbb-8d56-4cd083ba81d9) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.482381846666669, 1.433203823333332, 8.459330523333325 ] # a - [ -2.482381843333331, 1.433203823333332, 8.459330523333325 ] # b - [ -0.000000003333331, -2.866407646666668, 8.459330523333325 ] # c points: - symbol: Na # 1 coordinates: [ 0.207190450000000, 0.207190450000001, 0.207190450000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.402173740000000, 0.402173750000000, 0.402173740000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.792809560000000, 0.792809550000000, 0.792809560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.597826250000000, 0.597826260000001, 0.597826250000000 ] mass: 22.989769 - symbol: P # 5 coordinates: [ 0.906106290000000, 0.906106280000001, 0.906106290000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.093893720000000, 0.093893720000000, 0.093893720000000 ] mass: 30.973762 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.201419455676046, 0.116289576972615, 0.039404221458649 ] # a* - [ -0.201419455676046, 0.116289577441075, 0.039404221458649 ] # b* - [ 0.000000000000000, -0.232579154413689, 0.039404221458649 ] # c*unit_cell: lattice: - [ 4.964763690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.482381840000000, 4.299611470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.377991569999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207190450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.068840410000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.126142890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.264492920000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.540523780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402173740000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.459476220000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597826260000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.873857110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735507080000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792809550000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.931159590000000 ] mass: 22.989769 reduced_to: 4 - symbol: P # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.239439620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093893720000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572772950000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.427227050000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906106280000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.760560380000000 ] mass: 30.973762 reduced_to: 14 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 19supercell: lattice: - [ 9.929527380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.964763680000000, 8.599222940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.377991569999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207190450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207190450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207190450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.207190450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.068840410000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.068840410000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.068840410000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.068840410000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.126142890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.126142890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.126142890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.126142890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.264492920000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.264492920000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.264492920000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.264492920000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.540523780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.540523780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.540523780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.540523780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402173740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.402173740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402173740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402173740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.459476220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.459476220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.459476220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.459476220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597826260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.597826260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.597826260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597826260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.873857110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.873857110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.873857110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.873857110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.735507080000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.735507080000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.735507080000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.735507080000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792809550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792809550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792809550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.792809550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.931159590000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.931159590000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.931159590000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.931159590000000 ] mass: 22.989769 reduced_to: 13 - symbol: P # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.239439620000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.239439620000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.239439620000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.239439620000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093893720000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093893720000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.093893720000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.093893720000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.572772950000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.572772950000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.572772950000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.572772950000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.427227050000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.427227050000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.427227050000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.427227050000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906106280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906106280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906106280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.906106280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.760560380000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.760560380000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.760560380000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.760560380000000 ] mass: 30.973762 reduced_to: 53 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73born_effective_charge:- # 1 (Na) - [ 0.942348440000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.942348440000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.566677880000000 ]- # 2 (Na) - [ 1.115301270000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.115301270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.598921040000000 ]- # 3 (Na) - [ 0.942348440000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.942348440000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.566677880000000 ]- # 4 (Na) - [ 1.115301270000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.115301270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.598921040000000 ]- # 5 (P) - [ -1.731996150000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.731996150000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.471525060000000 ]- # 6 (P) - [ -1.731996150000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.731996150000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.471525060000000 ]- # 7 (Hg) - [ -0.651307110000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.651307110000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.611852260000000 ]dielectric_constant: - [ 5.172653380000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.172653380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.410267749999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0198638000000000, -0.0001183100000000, 0.0007534300000000 ] - 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