# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/496146d6-f5de-412c-b6cc-ba5f950ff8de/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 Al2CdS4 / I-4 (82) / materials id 5928](https://mdr.nims.go.jp/datasets/ab8c4c08-949c-473a-89bc-bd8deb94063f) ## 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: - [ -2.759179860000000, 2.759179860000000, 5.069963815000000 ] # a - [ 2.759179860000000, -2.759179860000000, 5.069963815000000 ] # b - [ 2.759179860000000, 2.759179860000000, -5.069963815000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: S # 3 coordinates: [ 0.344517200000000, 0.385537720000000, 0.503068200000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.882469520000000, 0.841449000000000, 0.496931800000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.614462280000000, 0.117530480000000, 0.958979480000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.158551000000000, 0.655482800000000, 0.041020520000000 ] mass: 32.065000 - symbol: Cd # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.181213268206444, 0.098620033247713 ] # a* - [ 0.181213268206444, 0.000000000000000, 0.098620033247713 ] # b* - [ 0.181213268206444, 0.181213268206444, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.518359720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.518359720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.139927630000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.772044360000000, 0.731023840000000, 0.613493360000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.227955640000000, 0.268976160000000, 0.613493360000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.731023840000000, 0.227955640000000, 0.386506640000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.268976160000000, 0.772044360000000, 0.386506640000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.272044360000000, 0.231023840000000, 0.113493360000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.727955640000000, 0.768976160000000, 0.113493360000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.231023840000000, 0.727955640000000, 0.886506640000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.768976160000000, 0.272044360000000, 0.886506640000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13supercell: lattice: - [ 11.036719440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.036719440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.279855260000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: S # 33 coordinates: [ 0.386022180000000, 0.365511920000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.886022180000000, 0.365511920000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.386022180000000, 0.865511920000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.886022180000000, 0.865511920000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.386022180000000, 0.365511920000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.886022180000000, 0.365511920000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.386022180000000, 0.865511920000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.886022180000000, 0.865511920000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.113977820000000, 0.134488080000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.613977820000000, 0.134488080000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.113977820000000, 0.634488080000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.613977820000000, 0.634488080000000, 0.306746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.113977820000000, 0.134488080000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.613977820000000, 0.134488080000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.113977820000000, 0.634488080000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.613977820000000, 0.634488080000000, 0.806746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.365511920000000, 0.113977820000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.865511920000000, 0.113977820000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.365511920000000, 0.613977820000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.865511920000000, 0.613977820000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.365511920000000, 0.113977820000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.865511920000000, 0.113977820000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.365511920000000, 0.613977820000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.865511920000000, 0.613977820000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.134488080000000, 0.386022180000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.634488080000000, 0.386022180000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.134488080000000, 0.886022180000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.634488080000000, 0.886022180000000, 0.193253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.134488080000000, 0.386022180000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.634488080000000, 0.386022180000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.134488080000000, 0.886022180000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.634488080000000, 0.886022180000000, 0.693253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.136022180000000, 0.115511920000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.636022180000000, 0.115511920000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.136022180000000, 0.615511920000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.636022180000000, 0.615511920000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.136022180000000, 0.115511920000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 70 coordinates: [ 0.636022180000000, 0.115511920000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 71 coordinates: [ 0.136022180000000, 0.615511920000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 72 coordinates: [ 0.636022180000000, 0.615511920000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 73 coordinates: [ 0.363977820000000, 0.384488080000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.863977820000000, 0.384488080000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.363977820000000, 0.884488080000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.863977820000000, 0.884488080000000, 0.056746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.363977820000000, 0.384488080000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 78 coordinates: [ 0.863977820000000, 0.384488080000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 79 coordinates: [ 0.363977820000000, 0.884488080000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 80 coordinates: [ 0.863977820000000, 0.884488080000000, 0.556746680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 81 coordinates: [ 0.115511920000000, 0.363977820000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.615511920000000, 0.363977820000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.115511920000000, 0.863977820000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.615511920000000, 0.863977820000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.115511920000000, 0.363977820000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.615511920000000, 0.363977820000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.115511920000000, 0.863977820000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.615511920000000, 0.863977820000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.384488080000000, 0.136022180000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.884488080000000, 0.136022180000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.384488080000000, 0.636022180000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.884488080000000, 0.636022180000000, 0.443253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.384488080000000, 0.136022180000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.884488080000000, 0.136022180000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.384488080000000, 0.636022180000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.884488080000000, 0.636022180000000, 0.943253320000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (Al) - [ 2.346331440000000, 0.003351260000000, 0.000000000000000 ] - [ -0.003351260000000, 2.346331440000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.818619980000000 ]- # 2 (Al) - [ 2.645198460000000, 0.422286620000000, -0.000000000000000 ] - [ -0.422286620000000, 2.645198470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.429261620000000 ]- # 3 (S) - [ -1.691447680000000, 0.279031890000000, 0.230505120000000 ] - [ 0.399698120000000, -1.927017750000000, 0.562504890000000 ] - [ 0.347893690000000, 0.527556100000000, -1.786397290000000 ]- # 4 (S) - [ -1.691447680000000, 0.279031890000000, -0.230505120000000 ] - [ 0.399698120000000, -1.927017750000000, -0.562504890000000 ] - [ -0.347893690000000, -0.527556100000000, -1.786397290000000 ]- # 5 (S) - [ -1.927017750000000, -0.399698120000000, -0.562504890000000 ] - [ -0.279031890000000, -1.691447680000000, 0.230505120000000 ] - [ -0.527556100000000, 0.347893690000000, -1.786397290000000 ]- # 6 (S) - [ -1.927017750000000, -0.399698120000000, 0.562504890000000 ] - [ -0.279031890000000, -1.691447680000000, -0.230505120000000 ] - [ 0.527556100000000, -0.347893690000000, -1.786397290000000 ]- # 7 (Cd) - [ 2.245400950000000, -0.184305420000000, -0.000000000000000 ] - [ 0.184305420000000, 2.245400950000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.897707540000000 ]dielectric_constant: - [ 5.354425970000000, -0.000001820000000, 0.000000000000000 ] - [ 0.000001820000000, 5.354425970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.227800670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1372747400000000, 0.0000043500000000, 0.0003206200000000 ] - [ 0.0027440900000000, -0.0002308700000000, 0.0000007600000000 ] - [ 0.0000140300000000, 0.0002309200000000, -0.0000000300000000 ] - [ 0.0007261200000000, 0.0000001100000000, -0.0000002000000000 ] - [ -0.0000968200000000, 0.0000000500000000, -0.0000000800000000 ] - [ 0.0001643400000000, 0.0000220400000000, -0.0000000400000000 ] - [ -0.0001711900000000, -0.0000220700000000, -0.0000000900000000 ] - [ 0.0000286000000000, 0.0000000500000000, 0.0000000000000000 ] - [ 0.0068729600000000, 0.0049188700000000, -0.0056564600000000 ] - [ 0.0068553600000000, 0.0049607200000000, 0.0056437000000000 ] - [ 0.0005920000000000, -0.0010429000000000, 0.0010787700000000 ] - 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