# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4794a56d-8204-45c7-bd0c-92ce3d687af8/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 SiC / P6_3mc (186) / materials id 7631](https://mdr.nims.go.jp/datasets/0bba97c6-f55a-4145-a99b-1166e7dfde0f) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080634439999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540317220000000, 2.667907680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.113620450000001 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125651660000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625651660000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291996210000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791996210000000 ] mass: 12.010700 - symbol: C # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458482120000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958482120000000 ] mass: 12.010700 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167018430000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667018430000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333494780000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833494780000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500256780000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000256780000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.324608459548352, 0.187412781839588, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374825563679175, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066165483201611 ] # c*unit_cell: lattice: - [ 3.080634440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540317220000000, 2.667907680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.113620450000001 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625651660000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291996210000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791996210000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458482120000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958482120000000 ] mass: 12.010700 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167018430000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667018430000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333494780000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833494780000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500256780000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000256780000000 ] mass: 28.085500 reduced_to: 12supercell: lattice: - [ 9.241903319999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.620951659999999, 8.003723040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.113620450000001 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125651660000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.625651660000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.291996210000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.791996210000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.458482120000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.958482120000000 ] mass: 12.010700 reduced_to: 46 - symbol: Si # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.167018430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.667018430000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333494780000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.833494780000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500256780000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000256780000000 ] mass: 28.085500 reduced_to: 100 - symbol: Si # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000256780000000 ] mass: 28.085500 reduced_to: 100born_effective_charge:- # 1 (C) - [ -2.717801370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.717801370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.695238890000000 ]- # 2 (C) - [ -2.717801370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.717801370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.695238890000000 ]- # 3 (C) - [ -2.704967040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.704967040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.773370830000000 ]- # 4 (C) - [ -2.704967040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.704967040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.773370830000000 ]- # 5 (C) - [ -2.686132160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.686132160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.819544990000000 ]- # 6 (C) - [ -2.686132160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.686132160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.819544990000000 ]- # 7 (Si) - [ 2.701999160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.701999160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.874368160000000 ]- # 8 (Si) - [ 2.701999160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.701999160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.874368160000000 ]- # 9 (Si) - [ 2.722772870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722772870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.792708550000000 ]- # 10 (Si) - [ 2.722772870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722772870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.792708550000000 ]- # 11 (Si) - [ 2.684128540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.684128540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.621078000000000 ]- # 12 (Si) - [ 2.684128540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.684128540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.621078000000000 ]dielectric_constant: - [ 7.327133930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.327133930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.472901540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2419545200000000, 0.0028703300000000, 0.0016705400000000 ] - 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