# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/93ea18ec-2f30-4121-b460-e9c89fda6575/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 [Phono3py input data to calculate lattice thermal conductvities for wurtzite-SiC](https://mdr.nims.go.jp/datasets/7a43ffcb-5b39-4205-9d42-577ca8bc1b74) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.077947741741936, 0.000000000000000, 0.000000000000000 ] # a - [ -1.538973870870968, 2.665580935869461, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.049253752183680 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001269014840779 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501269014840779 ] mass: 28.085500 - symbol: C # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377173970462118 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877173970462118 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324891805808912, 0.187576371541279, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.375152743082558, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198049068056349 ] # c*unit_cell: lattice: - [ 3.077947741741936, 0.000000000000000, 0.000000000000000 ] # a - [ -1.538973870870968, 2.665580935869461, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.049253752183680 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001269014840779 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501269014840779 ] mass: 28.085500 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377173970462118 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877173970462118 ] mass: 12.010700 reduced_to: 4supercell: lattice: - [ 9.233843225225808, 0.000000000000000, 0.000000000000000 ] # a - [ -4.616921612612904, 7.996742807608384, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.098507504367360 ] # c points: - symbol: Si # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.000634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.500634507420390 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.250634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.750634507420390 ] mass: 28.085500 reduced_to: 19 - symbol: C # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688586985231059 ] mass: 12.010700 reduced_to: 37 - symbol: C # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938586985231059 ] mass: 12.010700 reduced_to: 55 - symbol: C # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938586985231059 ] mass: 12.010700 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.077947741741936, 0.000000000000000, 0.000000000000000 ] # a - [ -1.538973870870968, 2.665580935869461, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.049253752183680 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001269014840779 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501269014840779 ] mass: 28.085500 - symbol: C # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377173970462118 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877173970462118 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324891805808912, 0.187576371541279, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.375152743082558, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198049068056349 ] # c*phonon_supercell: lattice: - [ 15.389738708709682, 0.000000000000000, 0.000000000000000 ] # a - [ -7.694869354354841, 13.327904679347306, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.147761256551039 ] # c points: - symbol: Si # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000423004946926 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333756338280260 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667089671613593 ] mass: 28.085500 reduced_to: 1 - 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symbol: C # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.959057990154039 ] mass: 12.010700 reduced_to: 226born_effective_charge:- # 1 (Si) - [ 2.664926330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.664926340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.867826030000000 ]- # 2 (Si) - [ 2.664926337499999, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, 2.664926332500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.867826030000000 ]- # 3 (C) - [ -2.664926330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.664926330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.867826030000000 ]- # 4 (C) - [ -2.664926330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.664926330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.867826030000000 ]dielectric_constant: - [ 7.022518990000000, 0.000000000000000, 0.000000000000000 ] - 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