# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8250dca5-7871-404f-8ff3-5dc672e0920e/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 Al2HgS4 / I-4 (82) / materials id 7906](https://mdr.nims.go.jp/datasets/91c7503e-26ca-4727-8660-40a40cc9a534) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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, 2 ]primitive_cell: lattice: - [ -2.750432445000000, 2.750432445000000, 5.102527570000000 ] # a - [ 2.750432445000000, -2.750432445000000, 5.102527570000000 ] # b - [ 2.750432445000000, 2.750432445000000, -5.102527570000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: S # 3 coordinates: [ 0.409834470000000, 0.865786130000000, 0.000004340000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.865781790000000, 0.409830130000000, 0.999995660000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.590169870000000, 0.590165530000000, 0.455951660000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.134213870000000, 0.134218210000000, 0.544048340000000 ] mass: 32.065000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.181789594908593, 0.097990651327338 ] # a* - [ 0.181789594908593, 0.000000000000000, 0.097990651327338 ] # b* - [ 0.181789594908593, 0.181789594908593, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.500864890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.500864890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.205055140000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.727978000000000, 0.272026340000000, 0.137808130000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.272022000000000, 0.727973660000000, 0.137808130000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.227973660000000, 0.227978000000000, 0.362191870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.772026340000000, 0.772022000000000, 0.362191870000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.227978000000000, 0.772026340000000, 0.637808130000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.772022000000000, 0.227973660000000, 0.637808130000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.727973660000000, 0.727978000000000, 0.862191870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.272026340000000, 0.272022000000000, 0.862191870000000 ] mass: 32.065000 reduced_to: 8 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13supercell: lattice: - [ 11.001729780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.001729780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.410110280000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: S # 33 coordinates: [ 0.363989000000000, 0.136013170000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.863989000000000, 0.136013170000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.363989000000000, 0.636013170000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.863989000000000, 0.636013170000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.363989000000000, 0.136013170000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.863989000000000, 0.136013170000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.363989000000000, 0.636013170000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.863989000000000, 0.636013170000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.136011000000000, 0.363986830000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.636011000000000, 0.363986830000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.136011000000000, 0.863986830000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.636011000000000, 0.863986830000000, 0.068904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.136011000000000, 0.363986830000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.636011000000000, 0.363986830000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.136011000000000, 0.863986830000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.636011000000000, 0.863986830000000, 0.568904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.113986830000000, 0.113989000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.613986830000000, 0.113989000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.113986830000000, 0.613989000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.613986830000000, 0.613989000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.113986830000000, 0.113989000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.613986830000000, 0.113989000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.113986830000000, 0.613989000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.613986830000000, 0.613989000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.386013170000000, 0.386011000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.886013170000000, 0.386011000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.386013170000000, 0.886011000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.886013170000000, 0.886011000000000, 0.181095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.386013170000000, 0.386011000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.886013170000000, 0.386011000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.386013170000000, 0.886011000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.886013170000000, 0.886011000000000, 0.681095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.113989000000000, 0.386013170000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.613989000000000, 0.386013170000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.113989000000000, 0.886013170000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.613989000000000, 0.886013170000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.113989000000000, 0.386013170000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 70 coordinates: [ 0.613989000000000, 0.386013170000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 71 coordinates: [ 0.113989000000000, 0.886013170000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 72 coordinates: [ 0.613989000000000, 0.886013170000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 73 coordinates: [ 0.386011000000000, 0.113986830000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.886011000000000, 0.113986830000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.386011000000000, 0.613986830000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.886011000000000, 0.613986830000000, 0.318904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.386011000000000, 0.113986830000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 78 coordinates: [ 0.886011000000000, 0.113986830000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 79 coordinates: [ 0.386011000000000, 0.613986830000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 80 coordinates: [ 0.886011000000000, 0.613986830000000, 0.818904065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 81 coordinates: [ 0.363986830000000, 0.363989000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.863986830000000, 0.363989000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.363986830000000, 0.863989000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.863986830000000, 0.863989000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.363986830000000, 0.363989000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.863986830000000, 0.363989000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.363986830000000, 0.863989000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.863986830000000, 0.863989000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.136013170000000, 0.136011000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.636013170000000, 0.136011000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.136013170000000, 0.636011000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.636013170000000, 0.636011000000000, 0.431095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.136013170000000, 0.136011000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.636013170000000, 0.136011000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.136013170000000, 0.636011000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.636013170000000, 0.636011000000000, 0.931095935000000 ] mass: 32.065000 reduced_to: 57 - symbol: Hg # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97born_effective_charge:- # 1 (Al) - [ 2.337960620000000, 0.279439470000000, -0.000000000000000 ] - [ -0.279439480000000, 2.337960620000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.010933820000000 ]- # 2 (Al) - [ 2.818152270000000, 0.392917810000000, 0.000000000000000 ] - [ -0.392917810000000, 2.818152270000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.213934230000000 ]- # 3 (S) - [ -1.843961120000000, 0.326150150000000, 0.255122500000000 ] - [ 0.564511140000000, -1.996230760000000, 0.544296340000000 ] - [ 0.446974170000000, 0.510102460000000, -1.827946450000000 ]- # 4 (S) - [ -1.843961120000000, 0.326150150000000, -0.255122500000000 ] - [ 0.564511140000000, -1.996230760000000, -0.544296340000000 ] - [ -0.446974170000000, -0.510102460000000, -1.827946450000000 ]- # 5 (S) - [ -1.996230760000000, -0.564511140000000, 0.544296340000000 ] - [ -0.326150150000000, -1.843961120000000, -0.255122500000000 ] - [ 0.510102460000000, -0.446974170000000, -1.827946450000000 ]- # 6 (S) - [ -1.996230760000000, -0.564511140000000, -0.544296340000000 ] - [ -0.326150150000000, -1.843961120000000, 0.255122500000000 ] - [ -0.510102460000000, 0.446974170000000, -1.827946450000000 ]- # 7 (Hg) - [ 2.524270870000000, -0.195635310000000, 0.000000000000000 ] - [ 0.195635310000000, 2.524270870000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.086917770000000 ]dielectric_constant: - [ 6.225855810000000, -0.000000990000000, 0.000000000000000 ] - [ 0.000000990000000, 6.225855810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.751120170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1344352100000000, 0.0000041300000000, -0.0003432800000000 ] - [ 0.0024553100000000, 0.0001108800000000, -0.0000009600000000 ] - [ 0.0003239000000000, -0.0001108600000000, -0.0000009300000000 ] - [ 0.0005460400000000, 0.0000000000000000, -0.0000000900000000 ] - [ -0.0000841300000000, 0.0000000100000000, 0.0000002500000000 ] - [ 0.0001567600000000, 0.0000286500000000, 0.0000002100000000 ] - [ -0.0001434800000000, -0.0000286500000000, 0.0000003300000000 ] - [ 0.0000131200000000, 0.0000000000000000, 0.0000002100000000 ] - [ -0.0079357100000000, 0.0035202800000000, -0.0039680900000000 ] - [ 0.0012540600000000, -0.0002457400000000, 0.0012148800000000 ] - [ -0.0079501900000000, 0.0035237700000000, 0.0039703200000000 ] - 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