# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/a68e7ca8-7e33-4399-bebe-a281834ea0a9/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 rocksalt-MgO](https://mdr.nims.go.jp/datasets/ba5d4ecb-ff79-4144-95ac-1fb2931394ba) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.108863901259447, 2.108863901259447 ] # a - [ 2.108863901259447, 0.000000000000000, 2.108863901259447 ] # b - [ 2.108863901259447, 2.108863901259447, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.237094484713495, 0.237094484713495, 0.237094484713495 ] # a* - [ 0.237094484713495, -0.237094484713495, 0.237094484713495 ] # b* - [ 0.237094484713495, 0.237094484713495, -0.237094484713495 ] # c*unit_cell: lattice: - [ 4.217727802518894, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 4.217727802518894, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 4.217727802518894 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 8.435455605037788, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.435455605037788, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.435455605037788 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.108863901259447, 2.108863901259447 ] # a - [ 2.108863901259447, 0.000000000000000, 2.108863901259447 ] # b - [ 2.108863901259447, 2.108863901259447, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.237094484713495, 0.237094484713495, 0.237094484713495 ] # a* - [ 0.237094484713495, -0.237094484713495, 0.237094484713495 ] # b* - [ 0.237094484713495, 0.237094484713495, -0.237094484713495 ] # c*phonon_supercell: lattice: - [ 16.870911210075576, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.870911210075576, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.870911210075576 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - 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