# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/610ddeb2-90b4-4dec-935e-b29c48e3c299/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 CuHgSCl / Pmma (51) / materials id 672253](https://mdr.nims.go.jp/datasets/d45ea3b5-27af-4ecb-abe9-1680df97b1c8) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.539641650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005101489999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.210652350000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.900496040000000, 0.000000000000000, 0.212322390000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.400496040000000, 0.000000000000000, 0.787677610000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.099503960000000, 0.000000000000000, 0.787677610000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.599503960000000, 0.000000000000000, 0.212322390000000 ] mass: 63.546000 - symbol: Hg # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.211731400000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.788268600000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: S # 9 coordinates: [ 0.000072320000000, 0.500000000000000, 0.759489380000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.499927680000000, 0.500000000000000, 0.759489380000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.999927680000000, 0.500000000000000, 0.240510620000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500072320000000, 0.500000000000000, 0.240510620000000 ] mass: 32.065000 - symbol: Cl # 13 coordinates: [ 0.750000000000000, 0.000000000000000, 0.018739660000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.981260340000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.565688260000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.434311740000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.104825740493093, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249681563000792, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108569942931349 ] # c*unit_cell: lattice: - [ 9.539641650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005101490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.210652350000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.900496040000000, 0.000000000000000, 0.212322390000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.400496040000000, 0.000000000000000, 0.787677610000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.099503960000000, 0.000000000000000, 0.787677610000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.599503960000000, 0.000000000000000, 0.212322390000000 ] mass: 63.546000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.211731400000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.788268600000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000072320000000, 0.500000000000000, 0.759489380000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.499927680000000, 0.500000000000000, 0.759489380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.999927680000000, 0.500000000000000, 0.240510620000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500072320000000, 0.500000000000000, 0.240510620000000 ] mass: 32.065000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.750000000000000, 0.000000000000000, 0.018739660000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.981260340000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.565688260000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.434311740000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 9.539641650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.015304470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.421304700000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.900496040000000, 0.000000000000000, 0.106161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.900496040000000, 0.333333333333333, 0.106161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.900496040000000, 0.666666666666667, 0.106161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.900496040000000, 0.000000000000000, 0.606161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.900496040000000, 0.333333333333333, 0.606161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.900496040000000, 0.666666666666667, 0.606161195000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.400496040000000, 0.000000000000000, 0.393838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.400496040000000, 0.333333333333333, 0.393838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.400496040000000, 0.666666666666667, 0.393838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.400496040000000, 0.000000000000000, 0.893838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.400496040000000, 0.333333333333333, 0.893838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.400496040000000, 0.666666666666667, 0.893838805000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.099503960000000, 0.000000000000000, 0.393838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.099503960000000, 0.333333333333333, 0.393838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.099503960000000, 0.666666666666667, 0.393838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.099503960000000, 0.000000000000000, 0.893838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.099503960000000, 0.333333333333333, 0.893838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.099503960000000, 0.666666666666667, 0.893838805000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.599503960000000, 0.000000000000000, 0.106161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.599503960000000, 0.333333333333333, 0.106161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.599503960000000, 0.666666666666667, 0.106161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.599503960000000, 0.000000000000000, 0.606161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.599503960000000, 0.333333333333333, 0.606161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.599503960000000, 0.666666666666667, 0.606161195000000 ] mass: 63.546000 reduced_to: 19 - symbol: Hg # 25 coordinates: [ 0.250000000000000, 0.166666666666667, 0.105865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.105865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.250000000000000, 0.833333333333333, 0.105865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.250000000000000, 0.166666666666667, 0.605865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.605865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.250000000000000, 0.833333333333333, 0.605865700000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 37 coordinates: [ 0.750000000000000, 0.166666666666667, 0.394134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.750000000000000, 0.500000000000000, 0.394134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.750000000000000, 0.833333333333333, 0.394134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.750000000000000, 0.166666666666667, 0.894134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.750000000000000, 0.500000000000000, 0.894134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 42 coordinates: [ 0.750000000000000, 0.833333333333333, 0.894134300000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 43 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 45 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 48 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: S # 49 coordinates: [ 0.000072320000000, 0.166666666666667, 0.379744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000072320000000, 0.500000000000000, 0.379744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000072320000000, 0.833333333333333, 0.379744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.000072320000000, 0.166666666666667, 0.879744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.000072320000000, 0.500000000000000, 0.879744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.000072320000000, 0.833333333333333, 0.879744690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.499927680000000, 0.166666666666667, 0.379744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.499927680000000, 0.500000000000000, 0.379744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.499927680000000, 0.833333333333333, 0.379744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.499927680000000, 0.166666666666667, 0.879744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.499927680000000, 0.500000000000000, 0.879744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.499927680000000, 0.833333333333333, 0.879744690000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.999927680000000, 0.166666666666667, 0.120255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.999927680000000, 0.500000000000000, 0.120255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.999927680000000, 0.833333333333333, 0.120255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.999927680000000, 0.166666666666667, 0.620255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.999927680000000, 0.500000000000000, 0.620255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.999927680000000, 0.833333333333333, 0.620255310000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.500072320000000, 0.166666666666667, 0.120255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.500072320000000, 0.500000000000000, 0.120255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.500072320000000, 0.833333333333333, 0.120255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.500072320000000, 0.166666666666667, 0.620255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.500072320000000, 0.500000000000000, 0.620255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.500072320000000, 0.833333333333333, 0.620255310000000 ] mass: 32.065000 reduced_to: 67 - symbol: Cl # 73 coordinates: [ 0.750000000000000, 0.000000000000000, 0.009369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.750000000000000, 0.333333333333333, 0.009369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.750000000000000, 0.666666666666667, 0.009369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.509369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.750000000000000, 0.333333333333333, 0.509369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.750000000000000, 0.666666666666667, 0.509369830000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.250000000000000, 0.000000000000000, 0.490630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.250000000000000, 0.333333333333333, 0.490630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.250000000000000, 0.666666666666667, 0.490630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.990630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.250000000000000, 0.333333333333333, 0.990630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.250000000000000, 0.666666666666667, 0.990630170000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.282844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.250000000000000, 0.333333333333333, 0.282844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.250000000000000, 0.666666666666667, 0.282844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.250000000000000, 0.000000000000000, 0.782844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.250000000000000, 0.333333333333333, 0.782844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.250000000000000, 0.666666666666667, 0.782844130000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.750000000000000, 0.000000000000000, 0.217155870000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.750000000000000, 0.333333333333333, 0.217155870000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.750000000000000, 0.666666666666667, 0.217155870000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.717155870000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.750000000000000, 0.333333333333333, 0.717155870000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.750000000000000, 0.666666666666667, 0.717155870000000 ] mass: 35.453000 reduced_to: 91born_effective_charge:- # 1 (Cu) - [ 1.271952770000000, 0.000000000000000, 0.104890420000000 ] - [ 0.000000000000000, 0.356412570000000, 0.000000000000000 ] - [ 0.235908980000000, 0.000000000000000, 1.215088840000000 ]- # 2 (Cu) - [ 1.271952770000000, 0.000000000000000, -0.104890420000000 ] - [ 0.000000000000000, 0.356412570000000, 0.000000000000000 ] - [ -0.235908980000000, 0.000000000000000, 1.215088840000000 ]- # 3 (Cu) - [ 1.271952770000000, 0.000000000000000, 0.104890420000000 ] - [ 0.000000000000000, 0.356412570000000, 0.000000000000000 ] - [ 0.235908980000000, 0.000000000000000, 1.215088840000000 ]- # 4 (Cu) - [ 1.271952770000000, 0.000000000000000, -0.104890420000000 ] - [ 0.000000000000000, 0.356412570000000, 0.000000000000000 ] - [ -0.235908980000000, 0.000000000000000, 1.215088840000000 ]- # 5 (Hg) - [ 2.180622990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.791784820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.104058330000000 ]- # 6 (Hg) - [ 1.727552490000000, 0.000000000000000, 0.512851580000000 ] - [ 0.000000000000000, 1.109575530000000, 0.000000000000000 ] - [ -0.356596570000000, 0.000000000000000, 2.141013690000000 ]- # 7 (Hg) - [ 2.180622990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.791784820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.104058330000000 ]- # 8 (Hg) - [ 1.727552490000000, 0.000000000000000, -0.512851580000000 ] - [ 0.000000000000000, 1.109575530000000, 0.000000000000000 ] - [ 0.356596570000000, 0.000000000000000, 2.141013690000000 ]- # 9 (S) - [ -1.253032210000000, 0.000000000000000, 0.409839140000000 ] - [ 0.000000000000000, 0.031692660000000, 0.000000000000000 ] - [ 0.306561970000000, 0.000000000000000, -1.363150900000000 ]- # 10 (S) - [ -1.253032210000000, 0.000000000000000, -0.409839140000000 ] - [ 0.000000000000000, 0.031692660000000, 0.000000000000000 ] - [ -0.306561970000000, 0.000000000000000, -1.363150900000000 ]- # 11 (S) - [ -1.253032210000000, 0.000000000000000, 0.409839140000000 ] - [ 0.000000000000000, 0.031692660000000, 0.000000000000000 ] - [ 0.306561970000000, 0.000000000000000, -1.363150900000000 ]- # 12 (S) - [ -1.253032210000000, 0.000000000000000, -0.409839140000000 ] - [ 0.000000000000000, 0.031692660000000, 0.000000000000000 ] - [ -0.306561970000000, 0.000000000000000, -1.363150900000000 ]- # 13 (Cl) - [ -1.282579980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.235579850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.517357150000000 ]- # 14 (Cl) - [ -1.282579980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.235579850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.517357150000000 ]- # 15 (Cl) - [ -2.663436620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.441990960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.431590760000000 ]- # 16 (Cl) - [ -2.663436620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.441990960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.431590760000000 ]dielectric_constant: - [ 8.611135519999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.704586930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.981552230000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0261723900000000, 0.0000000000000000, -0.0145776500000000 ] - [ -0.0003571800000000, 0.0006617500000000, -0.0005104900000000 ] - [ -0.0003571800000000, -0.0006617500000000, -0.0005104900000000 ] - [ 0.0012091500000000, 0.0000000000000000, -0.0000266100000000 ] - [ 0.0012065400000000, 0.0000014900000000, -0.0000261500000000 ] - [ 0.0012065400000000, -0.0000014900000000, -0.0000261500000000 ] - [ 0.0013241300000000, 0.0000000000000000, 0.0001177300000000 ] - [ 0.0012713700000000, 0.0000288300000000, 0.0001187000000000 ] - [ 0.0012713700000000, -0.0000288300000000, 0.0001187000000000 ] - [ 0.0013874400000000, 0.0000000000000000, -0.0000830200000000 ] - 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