# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ac9fb78-0019-4943-8655-c98f45493e20/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-MgTe](https://mdr.nims.go.jp/datasets/cdb5e862-8d2b-46da-8d52-fd101f5b9a1b) ## 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: - [ 4.564173312482279, 0.000000000000000, 0.000000000000000 ] # a - [ -2.282086656241139, 3.952690035884624, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.413256306948492 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000762275233189 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500762275233189 ] mass: 24.305000 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377680714766815 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877680714766815 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.219097727350791, 0.126496131864815, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252992263729629, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134893487907965 ] # c*unit_cell: lattice: - [ 4.564173312482279, 0.000000000000000, 0.000000000000000 ] # a - [ -2.282086656241139, 3.952690035884624, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.413256306948492 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000762275233189 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500762275233189 ] mass: 24.305000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377680714766815 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877680714766815 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 13.692519937446836, 0.000000000000000, 0.000000000000000 ] # a - [ -6.846259968723418, 11.858070107653871, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.826512613896984 ] # c points: - symbol: Mg # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.000381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.500381137616594 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.250381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.750381137616594 ] mass: 24.305000 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688840357383407 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938840357383407 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938840357383407 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.564173312482279, 0.000000000000000, 0.000000000000000 ] # a - [ -2.282086656241139, 3.952690035884624, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.413256306948492 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000762275233189 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500762275233189 ] mass: 24.305000 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.377680714766815 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.877680714766815 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.219097727350791, 0.126496131864815, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252992263729629, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134893487907965 ] # c*phonon_supercell: lattice: - [ 22.820866562411393, 0.000000000000000, 0.000000000000000 ] # a - [ -11.410433281205696, 19.763450179423117, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.239768920845478 ] # c points: - symbol: Mg # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000254091744396 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333587425077730 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.666920758411063 ] mass: 24.305000 reduced_to: 1 - 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