# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f693ca7d-8ac6-4718-a01c-19a449a0d32b/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 Al2HgSe4 / I-4 (82) / materials id 3038](https://mdr.nims.go.jp/datasets/1e41024c-fa16-4ff5-8aca-d15a5abc4001) ## 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: - [ -2.866559410000000, 2.866559410000000, 5.383279065000000 ] # a - [ 2.866559410000000, -2.866559410000000, 5.383279065000000 ] # b - [ 2.866559410000000, 2.866559410000000, -5.383279065000000 ] # 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: Se # 3 coordinates: [ 0.862738120000000, 0.401182380000000, 0.983219700000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.417962680000000, 0.879518420000000, 0.016780300000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.598817620000000, 0.582037320000000, 0.461555740000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.120481580000000, 0.137261880000000, 0.538444260000000 ] mass: 78.960000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.174425130787713, 0.092880193273057 ] # a* - [ 0.174425130787713, 0.000000000000000, 0.092880193273057 ] # b* - [ 0.174425130787713, 0.174425130787713, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.733118820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.733118820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.766558130000000 ] # 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: Se # 5 coordinates: [ 0.260831980000000, 0.722387720000000, 0.140350400000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.739168020000000, 0.277612280000000, 0.140350400000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.222387720000000, 0.239168020000000, 0.359649600000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.777612280000000, 0.760831980000000, 0.359649600000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.760831980000000, 0.222387720000000, 0.640350400000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.239168020000000, 0.777612280000000, 0.640350400000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.722387720000000, 0.739168020000000, 0.859649600000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.277612280000000, 0.260831980000000, 0.859649600000000 ] mass: 78.960000 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: - [ 11.466237639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.466237639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.533116260000000 ] # 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: Se # 33 coordinates: [ 0.130415990000000, 0.361193860000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.630415990000000, 0.361193860000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.130415990000000, 0.861193860000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.630415990000000, 0.861193860000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.130415990000000, 0.361193860000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.630415990000000, 0.361193860000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.130415990000000, 0.861193860000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.630415990000000, 0.861193860000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.369584010000000, 0.138806140000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.869584010000000, 0.138806140000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.369584010000000, 0.638806140000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.869584010000000, 0.638806140000000, 0.070175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.369584010000000, 0.138806140000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.869584010000000, 0.138806140000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.369584010000000, 0.638806140000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.869584010000000, 0.638806140000000, 0.570175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.111193860000000, 0.119584010000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.611193860000000, 0.119584010000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.111193860000000, 0.619584010000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.611193860000000, 0.619584010000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.111193860000000, 0.119584010000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.611193860000000, 0.119584010000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.111193860000000, 0.619584010000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.611193860000000, 0.619584010000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.388806140000000, 0.380415990000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.888806140000000, 0.380415990000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.388806140000000, 0.880415990000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.888806140000000, 0.880415990000000, 0.179824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.388806140000000, 0.380415990000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.888806140000000, 0.380415990000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.388806140000000, 0.880415990000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.888806140000000, 0.880415990000000, 0.679824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.380415990000000, 0.111193860000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.880415990000000, 0.111193860000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.380415990000000, 0.611193860000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.880415990000000, 0.611193860000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.380415990000000, 0.111193860000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.880415990000000, 0.111193860000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.380415990000000, 0.611193860000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.880415990000000, 0.611193860000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.119584010000000, 0.388806140000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.619584010000000, 0.388806140000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.119584010000000, 0.888806140000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.619584010000000, 0.888806140000000, 0.320175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.119584010000000, 0.388806140000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.619584010000000, 0.388806140000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.119584010000000, 0.888806140000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.619584010000000, 0.888806140000000, 0.820175200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.361193860000000, 0.369584010000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.861193860000000, 0.369584010000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.361193860000000, 0.869584010000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.861193860000000, 0.869584010000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.361193860000000, 0.369584010000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.861193860000000, 0.369584010000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.361193860000000, 0.869584010000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.861193860000000, 0.869584010000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.138806140000000, 0.130415990000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.638806140000000, 0.130415990000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.138806140000000, 0.630415990000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.638806140000000, 0.630415990000000, 0.429824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.138806140000000, 0.130415990000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.638806140000000, 0.130415990000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.138806140000000, 0.630415990000000, 0.929824800000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.638806140000000, 0.630415990000000, 0.929824800000000 ] mass: 78.960000 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) - [ 2.293722200000000, 0.283511180000000, -0.000000000000000 ] - [ -0.283511180000000, 2.293722200000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.840167120000000 ]- # 2 (Al) - [ 2.703696790000000, 0.522259320000000, 0.000000000000000 ] - [ -0.522259320000000, 2.703696790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.281062530000000 ]- # 3 (Se) - [ -1.860457350000000, 0.442958120000000, -0.275981510000000 ] - [ 0.724534830000000, -2.040400950000000, -0.516424670000000 ] - [ -0.506070390000000, -0.515032830000000, -1.850310570000000 ]- # 4 (Se) - [ -1.860457350000000, 0.442958120000000, 0.275981510000000 ] - [ 0.724534830000000, -2.040400950000000, 0.516424670000000 ] - [ 0.506070390000000, 0.515032830000000, -1.850310570000000 ]- # 5 (Se) - [ -2.040400950000000, -0.724534830000000, 0.516424670000000 ] - [ -0.442958120000000, -1.860457350000000, -0.275981510000000 ] - [ 0.515032830000000, -0.506070390000000, -1.850310570000000 ]- # 6 (Se) - [ -2.040400950000000, -0.724534830000000, -0.516424670000000 ] - [ -0.442958120000000, -1.860457350000000, 0.275981510000000 ] - [ -0.515032830000000, 0.506070390000000, -1.850310570000000 ]- # 7 (Hg) - [ 2.804297600000000, -0.242617090000000, 0.000000000000000 ] - [ 0.242617090000000, 2.804297600000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.280012620000000 ]dielectric_constant: - [ 8.703325660000001, -0.000000280000000, 0.000000000000000 ] - [ 0.000000280000000, 8.703325660000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.312161890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1118896100000000, 0.0000028400000000, -0.0002292000000000 ] - [ 0.0016443400000000, 0.0000116600000000, -0.0000005500000000 ] - [ 0.0004526800000000, -0.0000115000000000, -0.0000007400000000 ] - [ 0.0003483000000000, -0.0000001000000000, 0.0000000900000000 ] - [ -0.0001014900000000, 0.0000000300000000, 0.0000000600000000 ] - [ 0.0001257700000000, 0.0000198300000000, 0.0000001500000000 ] - [ -0.0000852200000000, -0.0000197100000000, 0.0000002300000000 ] - [ -0.0000078800000000, -0.0000000600000000, 0.0000001000000000 ] - [ -0.0066945900000000, 0.0026471000000000, -0.0033241600000000 ] - [ 0.0008507900000000, -0.0001146300000000, 0.0009375200000000 ] - [ -0.0067021400000000, 0.0026486200000000, 0.0033260900000000 ] - [ 0.0008540600000000, -0.0001157800000000, -0.0009379900000000 ] - [ -0.0002629700000000, -0.0001068500000000, 0.0000481800000000 ] - [ 0.0001214400000000, 0.0000341100000000, -0.0001959800000000 ] - [ -0.0002624900000000, -0.0001060900000000, -0.0000475000000000 ] - [ 0.0001214800000000, 0.0000335800000000, 0.0001961200000000 ] - [ 0.0003495500000000, 0.0004844100000000, -0.0010116200000000 ] - [ 0.0002787000000000, -0.0004848900000000, 0.0000262000000000 ] - [ 0.0002747600000000, -0.0004889700000000, -0.0000236300000000 ] - [ 0.0003545100000000, 0.0004891600000000, 0.0010093200000000 ] - [ 0.0003512800000000, 0.0002931300000000, 0.0000994600000000 ] - [ 0.0002768500000000, -0.0002919800000000, -0.0008854700000000 ] - [ 0.0002766000000000, -0.0002919800000000, 0.0008874300000000 ] - [ 0.0003527000000000, 0.0002906900000000, -0.0001004700000000 ] - [ 0.0047526000000000, 0.0039911100000000, -0.0038639000000000 ] - [ 0.0047702600000000, 0.0039538200000000, 0.0038616900000000 ] - [ 0.0004910100000000, -0.0009596400000000, 0.0012519200000000 ] - 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