# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/10098ee8-7ff1-43fc-9104-113c7d42216c/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 conductivities for wurtzite-SiC (PBE)](https://mdr.nims.go.jp/datasets/1f6f4ec3-e805-4102-8138-1db86f412547) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ 3.092081653015247, 0.000000000000000, 0.000000000000000 ] # a - [ -1.546040826507623, 2.677821262086983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.073003711962245 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001261288926029 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501261288926029 ] mass: 28.085500 - symbol: C # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377181696376868 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877181696376868 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.323406724730199, 0.186718959580715, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.373437919161431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197121874293524 ] # c*unit_cell: lattice: - [ 3.092081653015247, 0.000000000000000, 0.000000000000000 ] # a - [ -1.546040826507624, 2.677821262086983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.073003711962245 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001261288926029 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501261288926029 ] mass: 28.085500 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377181696376868 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877181696376868 ] mass: 12.010700 reduced_to: 4supercell: lattice: - [ 9.276244959045741, 0.000000000000000, 0.000000000000000 ] # a - [ -4.638122479522870, 8.033463786260951, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.146007423924489 ] # c points: - symbol: Si # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500630644463014 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750630644463015 ] mass: 28.085500 reduced_to: 19 - symbol: C # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688590848188434 ] mass: 12.010700 reduced_to: 37 - symbol: C # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938590848188434 ] mass: 12.010700 reduced_to: 55 - symbol: C # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938590848188434 ] mass: 12.010700 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.092081653015247, 0.000000000000000, 0.000000000000000 ] # a - [ -1.546040826507623, 2.677821262086983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.073003711962245 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001261288926029 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501261288926029 ] mass: 28.085500 - symbol: C # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377181696376868 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877181696376868 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.323406724730199, 0.186718959580715, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.373437919161431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197121874293524 ] # c*phonon_supercell: lattice: - [ 15.460408265076236, 0.000000000000000, 0.000000000000000 ] # a - [ -7.730204132538118, 13.389106310434917, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.219011135886735 ] # c points: - symbol: Si # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000420429642010 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333753762975343 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667087096308676 ] mass: 28.085500 reduced_to: 1 - 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