# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/459fc153-fbdb-4f9b-b02c-5e0b0a22bf86/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 / P3m1 (156) / materials id 571286](https://mdr.nims.go.jp/datasets/307cd79f-770d-4aa8-afd7-30a82bf1c7a9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080671180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540335580000000, 2.667939500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 90.679554530000004 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833332550000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388904160000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083370380000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583331030000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638878270000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722211950000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194450080000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694463370000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222237360000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861129350000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333367680000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972209220000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472238810000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361116710000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166701700000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805545150000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527788850000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888877970000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944461600000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500037370000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777796650000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444450950000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277783210000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916665010000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055573760000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611129120000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.305570510000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138904870000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666665840000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416701610000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999995500000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111118210000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555542510000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250034420000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749999500000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027791310000000 ] mass: 28.085500 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256948950000000 ] mass: 12.010700 - symbol: C # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729105600000000 ] mass: 12.010700 - symbol: C # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618043770000000 ] mass: 12.010700 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423616120000000 ] mass: 12.010700 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.534708570000000 ] mass: 12.010700 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868043700000000 ] mass: 12.010700 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590294700000000 ] mass: 12.010700 - symbol: C # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.173616100000000 ] mass: 12.010700 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562436580000000 ] mass: 12.010700 - symbol: C # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701377770000000 ] mass: 12.010700 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895771410000000 ] mass: 12.010700 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.284676750000000 ] mass: 12.010700 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090284310000000 ] mass: 12.010700 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201343600000000 ] mass: 12.010700 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479201770000000 ] mass: 12.010700 - symbol: C # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118011450000000 ] mass: 12.010700 - symbol: C # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923628010000000 ] mass: 12.010700 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006963620000000 ] mass: 12.010700 - symbol: C # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756962650000000 ] mass: 12.010700 - symbol: C # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812438690000000 ] mass: 12.010700 - symbol: C # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368010350000000 ] mass: 12.010700 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951375980000000 ] mass: 12.010700 - symbol: C # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145867770000000 ] mass: 12.010700 - symbol: C # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395867510000000 ] mass: 12.010700 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645772000000000 ] mass: 12.010700 - symbol: C # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840295740000000 ] mass: 12.010700 - symbol: C # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506947830000000 ] mass: 12.010700 - symbol: C # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340282190000000 ] mass: 12.010700 - symbol: C # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062537030000000 ] mass: 12.010700 - symbol: C # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.229200410000000 ] mass: 12.010700 - symbol: C # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673629200000000 ] mass: 12.010700 - symbol: C # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.451344290000000 ] mass: 12.010700 - symbol: C # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784710960000000 ] mass: 12.010700 - symbol: C # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979103690000000 ] mass: 12.010700 - symbol: C # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034680690000000 ] mass: 12.010700 - symbol: C # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312533730000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324604588276766, 0.187410545386788, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374821093206949, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.011027844205710 ] # c*unit_cell: lattice: - [ 3.080671180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540335580000000, 2.667939500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 90.679554530000004 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833332550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388904160000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083370380000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583331030000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638878270000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722211950000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194450080000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694463370000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222237360000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861129350000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333367680000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972209220000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472238810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361116710000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166701700000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805545150000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527788850000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888877970000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944461600000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500037370000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777796650000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444450950000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277783210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916665010000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055573760000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611129120000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.305570510000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138904870000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666665840000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416701610000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999995500000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111118210000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555542510000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250034420000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749999500000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027791310000000 ] mass: 28.085500 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256948950000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729105600000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618043770000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423616120000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.534708570000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868043700000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590294700000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.173616100000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562436580000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701377770000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895771410000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.284676750000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090284310000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201343600000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479201770000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118011450000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923628010000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006963620000000 ] mass: 12.010700 reduced_to: 54 - symbol: C # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756962650000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812438690000000 ] mass: 12.010700 reduced_to: 56 - symbol: C # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368010350000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951375980000000 ] mass: 12.010700 reduced_to: 58 - symbol: C # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145867770000000 ] mass: 12.010700 reduced_to: 59 - symbol: C # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395867510000000 ] mass: 12.010700 reduced_to: 60 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645772000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840295740000000 ] mass: 12.010700 reduced_to: 62 - symbol: C # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506947830000000 ] mass: 12.010700 reduced_to: 63 - symbol: C # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340282190000000 ] mass: 12.010700 reduced_to: 64 - symbol: C # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062537030000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.229200410000000 ] mass: 12.010700 reduced_to: 66 - symbol: C # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673629200000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.451344290000000 ] mass: 12.010700 reduced_to: 68 - symbol: C # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784710960000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979103690000000 ] mass: 12.010700 reduced_to: 70 - symbol: C # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034680690000000 ] mass: 12.010700 reduced_to: 71 - symbol: C # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312533730000000 ] mass: 12.010700 reduced_to: 72supercell: lattice: - [ 3.080671180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540335580000000, 2.667939500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 90.679554530000004 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833332550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388904160000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083370380000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583331030000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638878270000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722211950000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194450080000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694463370000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222237360000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861129350000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333367680000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972209220000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472238810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361116710000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166701700000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805545150000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527788850000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888877970000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944461600000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500037370000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777796650000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444450950000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277783210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916665010000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055573760000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611129120000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.305570510000000 ] mass: 28.085500 reduced_to: 27 - 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