# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7cb92f62-2d90-479d-a6e6-d88974c173b6/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 ThCl4 / I4_1/a (88) / materials id 567431](https://mdr.nims.go.jp/datasets/2aa39cd9-fd38-4311-88e5-3013da168f6b) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.218151475000000, 3.218151485000000, 6.384825635000000 ] # a - [ 3.218151475000000, -3.218151485000000, 6.384825635000000 ] # b - [ 3.218151485000000, 3.218151475000000, -6.384825635000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 - symbol: Th # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 - symbol: Cl # 3 coordinates: [ 0.412604380000000, 0.293792750000000, 0.553436310000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.140831930000000, 0.587395620000000, 0.881188370000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.043792750000000, 0.990356440000000, 0.381188370000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.609168070000000, 0.662604380000000, 0.618811630000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.706207250000000, 0.259643560000000, 0.118811630000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.337395620000000, 0.956207250000000, 0.946563690000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.009643560000000, 0.390831930000000, 0.053436310000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.740356440000000, 0.859168070000000, 0.446563690000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000241394, 0.155368696317552, 0.078310674180220 ] # a* - [ 0.155368696317552, -0.000000000241394, 0.078310674180220 ] # b* - [ 0.155368696558946, 0.155368696076158, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.436302960000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 6.436302960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.769651270000001 ] # c points: - symbol: Th # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 2 - symbol: Th # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.717312340000000, 0.836123970000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.163876030000000, 0.717312340000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.163876030000000, 0.217312340000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.836123970000000, 0.782687660000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.836123970000000, 0.282687660000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.282687660000000, 0.663876030000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.717312340000000, 0.336123970000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.282687660000000, 0.163876030000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.217312340000000, 0.336123970000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.663876030000000, 0.217312340000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.663876030000000, 0.717312340000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.336123970000000, 0.282687660000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 17 coordinates: [ 0.336123970000000, 0.782687660000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.782687660000000, 0.163876030000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.217312340000000, 0.836123970000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.782687660000000, 0.663876030000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 12supercell: lattice: - [ 12.872605920000000, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.872605920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.769651270000001 ] # c points: - symbol: Th # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Cl # 17 coordinates: [ 0.358656170000000, 0.418061985000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.858656170000000, 0.418061985000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.358656170000000, 0.918061985000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.858656170000000, 0.918061985000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.081938015000000, 0.358656170000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.581938015000000, 0.358656170000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.081938015000000, 0.858656170000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.581938015000000, 0.858656170000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.081938015000000, 0.108656170000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.581938015000000, 0.108656170000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.081938015000000, 0.608656170000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.581938015000000, 0.608656170000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.418061985000000, 0.391343830000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.918061985000000, 0.391343830000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.418061985000000, 0.891343830000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.918061985000000, 0.891343830000000, 0.826480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.418061985000000, 0.141343830000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.918061985000000, 0.141343830000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.418061985000000, 0.641343830000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.918061985000000, 0.641343830000000, 0.423519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.141343830000000, 0.331938015000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.641343830000000, 0.331938015000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.141343830000000, 0.831938015000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.641343830000000, 0.831938015000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.358656170000000, 0.168061985000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.858656170000000, 0.168061985000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.358656170000000, 0.668061985000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.858656170000000, 0.668061985000000, 0.673519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.141343830000000, 0.081938015000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.641343830000000, 0.081938015000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.141343830000000, 0.581938015000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.641343830000000, 0.581938015000000, 0.576480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.108656170000000, 0.168061985000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.608656170000000, 0.168061985000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.108656170000000, 0.668061985000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.608656170000000, 0.668061985000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.331938015000000, 0.108656170000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.831938015000000, 0.108656170000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.331938015000000, 0.608656170000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.831938015000000, 0.608656170000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.331938015000000, 0.358656170000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.831938015000000, 0.358656170000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.331938015000000, 0.858656170000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.831938015000000, 0.858656170000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.168061985000000, 0.141343830000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.668061985000000, 0.141343830000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.168061985000000, 0.641343830000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.668061985000000, 0.641343830000000, 0.326480410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 65 coordinates: [ 0.168061985000000, 0.391343830000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 66 coordinates: [ 0.668061985000000, 0.391343830000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 67 coordinates: [ 0.168061985000000, 0.891343830000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 68 coordinates: [ 0.668061985000000, 0.891343830000000, 0.923519590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 69 coordinates: [ 0.391343830000000, 0.081938015000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 70 coordinates: [ 0.891343830000000, 0.081938015000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 71 coordinates: [ 0.391343830000000, 0.581938015000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 72 coordinates: [ 0.891343830000000, 0.581938015000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 73 coordinates: [ 0.108656170000000, 0.418061985000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.608656170000000, 0.418061985000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.108656170000000, 0.918061985000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.608656170000000, 0.918061985000000, 0.173519590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.391343830000000, 0.331938015000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 78 coordinates: [ 0.891343830000000, 0.331938015000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 79 coordinates: [ 0.391343830000000, 0.831938015000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 80 coordinates: [ 0.891343830000000, 0.831938015000000, 0.076480410000000 ] mass: 35.453000 reduced_to: 45born_effective_charge:- # 1 (Th) - [ 4.780722810000000, 0.002186700000000, 0.000000000000000 ] - [ -0.002186700000000, 4.780722810000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 6.077799400000000 ]- # 2 (Th) - [ 4.780722810000000, 0.002186700000000, -0.000000000000000 ] - [ -0.002186700000000, 4.780722810000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 6.077799400000000 ]- # 3 (Cl) - [ -0.768646450000000, -0.178811690000000, 0.160942580000000 ] - [ -0.177718340000000, -1.621714950000000, -0.940130360000000 ] - [ 0.084719760000000, -0.919992280000000, -1.519449850000000 ]- # 4 (Cl) - [ -1.621714950000000, 0.177718340000000, -0.940130360000000 ] - [ 0.178811690000000, -0.768646450000000, -0.160942580000000 ] - [ -0.919992280000000, -0.084719760000000, -1.519449850000000 ]- # 5 (Cl) - [ -1.621714950000000, 0.177718340000000, 0.940130360000000 ] - [ 0.178811690000000, -0.768646450000000, 0.160942580000000 ] - [ 0.919992280000000, 0.084719760000000, -1.519449850000000 ]- # 6 (Cl) - [ -1.621714950000000, 0.177718340000000, -0.940130360000000 ] - [ 0.178811690000000, -0.768646450000000, -0.160942580000000 ] - [ -0.919992280000000, -0.084719760000000, -1.519449850000000 ]- # 7 (Cl) - [ -1.621714950000000, 0.177718340000000, 0.940130360000000 ] - [ 0.178811690000000, -0.768646450000000, 0.160942580000000 ] - [ 0.919992280000000, 0.084719760000000, -1.519449850000000 ]- # 8 (Cl) - [ -0.768646450000000, -0.178811690000000, 0.160942580000000 ] - [ -0.177718340000000, -1.621714950000001, -0.940130360000000 ] - [ 0.084719760000000, -0.919992280000000, -1.519449850000000 ]- # 9 (Cl) - [ -0.768646450000000, -0.178811690000000, -0.160942580000000 ] - [ -0.177718340000000, -1.621714950000001, 0.940130360000000 ] - [ -0.084719760000000, 0.919992280000000, -1.519449850000000 ]- # 10 (Cl) - [ -0.768646450000000, -0.178811690000000, -0.160942580000000 ] - [ -0.177718340000000, -1.621714950000001, 0.940130360000000 ] - [ -0.084719760000000, 0.919992280000000, -1.519449850000000 ]dielectric_constant: - [ 3.731442890000000, 0.000005110000000, 0.000000000000000 ] - [ -0.000005110000000, 3.731442890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.279741820000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000155369, 0.0000000000000000 ] forces: - [ -0.1195445600000000, 0.0000083900000000, -0.0002351600000000 ] - [ 0.0123987300000000, 0.0001126200000000, -0.0000065800000000 ] - [ -0.0052111000000000, -0.0001125100000000, -0.0000035400000000 ] - [ 0.0031282300000000, -0.0000022800000000, 0.0000004100000000 ] - [ -0.0153162100000000, -0.0040435300000000, -0.0044941400000000 ] - [ 0.0039282800000000, -0.0000646500000000, 0.0003021600000000 ] - [ -0.0153171100000000, -0.0040130100000000, 0.0045197500000000 ] - [ 0.0039299600000000, -0.0000775200000000, -0.0003188600000000 ] - [ 0.0012379900000000, -0.0023380400000000, -0.0018673000000000 ] - [ 0.0008775000000000, 0.0023383600000000, 0.0016094800000000 ] - [ 0.0008923700000000, 0.0023381100000000, -0.0016047800000000 ] - 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