# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8709b885-6370-4fb1-98e1-e1f02df96549/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 RbLiZn2O3 / P4_2/mnm (136) / materials id 18422](https://mdr.nims.go.jp/datasets/40068795-188e-4364-9437-b2bac181fe3f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.310811210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.310811210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.422381070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.299189310000000, 0.299189310000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.700810690000000, 0.700810690000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.200810690000000, 0.799189310000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.799189310000000, 0.200810690000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.654686590000000, 0.885349080000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.114650920000000, 0.345313410000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.885349080000000, 0.654686590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.845313410000000, 0.385349080000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.359442480000000, 0.359442480000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.140557520000000, 0.859442480000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.859442480000000, 0.140557520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.640557520000000, 0.640557520000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.345313410000000, 0.114650920000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.614650920000000, 0.154686590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.385349080000000, 0.845313410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.154686590000000, 0.614650920000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zn # 17 coordinates: [ 0.572691510000000, 0.828038120000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.427308490000000, 0.171961880000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.328038120000000, 0.927308490000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.671961880000000, 0.072691510000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.828038120000000, 0.572691510000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.927308490000000, 0.328038120000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.072691510000000, 0.671961880000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.171961880000000, 0.427308490000000, 0.000000000000000 ] mass: 65.380000 - symbol: Rb # 25 coordinates: [ 0.890269150000000, 0.890269150000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.609730850000000, 0.390269150000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.390269150000000, 0.609730850000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.109730850000000, 0.109730850000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.096985579469261, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096985579469261, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.292194229557260 ] # c*unit_cell: lattice: - [ 10.310811210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.310811210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.422381070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.299189310000000, 0.299189310000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.700810690000000, 0.700810690000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.200810690000000, 0.799189310000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.799189310000000, 0.200810690000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.654686590000000, 0.885349080000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.114650920000000, 0.345313410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.885349080000000, 0.654686590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.845313410000000, 0.385349080000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.359442480000000, 0.359442480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.140557520000000, 0.859442480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.859442480000000, 0.140557520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.640557520000000, 0.640557520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.345313410000000, 0.114650920000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.614650920000000, 0.154686590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.385349080000000, 0.845313410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.154686590000000, 0.614650920000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.572691510000000, 0.828038120000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.427308490000000, 0.171961880000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.328038120000000, 0.927308490000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.671961880000000, 0.072691510000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.828038120000000, 0.572691510000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.927308490000000, 0.328038120000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.072691510000000, 0.671961880000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.171961880000000, 0.427308490000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.890269150000000, 0.890269150000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.609730850000000, 0.390269150000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.390269150000000, 0.609730850000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.109730850000000, 0.109730850000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 28supercell: lattice: - [ 10.310811210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.310811210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.689524280000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.299189310000000, 0.299189310000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.299189310000000, 0.299189310000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.299189310000000, 0.299189310000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.299189310000000, 0.299189310000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.700810690000000, 0.700810690000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.700810690000000, 0.700810690000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.700810690000000, 0.700810690000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.700810690000000, 0.700810690000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.200810690000000, 0.799189310000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.200810690000000, 0.799189310000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.200810690000000, 0.799189310000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.200810690000000, 0.799189310000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.799189310000000, 0.200810690000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.799189310000000, 0.200810690000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.799189310000000, 0.200810690000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.799189310000000, 0.200810690000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.654686590000000, 0.885349080000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.654686590000000, 0.885349080000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.654686590000000, 0.885349080000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.654686590000000, 0.885349080000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.114650920000000, 0.345313410000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.114650920000000, 0.345313410000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.114650920000000, 0.345313410000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.114650920000000, 0.345313410000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.885349080000000, 0.654686590000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.885349080000000, 0.654686590000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.885349080000000, 0.654686590000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.885349080000000, 0.654686590000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.845313410000000, 0.385349080000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.845313410000000, 0.385349080000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.845313410000000, 0.385349080000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.845313410000000, 0.385349080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.359442480000000, 0.359442480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.359442480000000, 0.359442480000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.359442480000000, 0.359442480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.359442480000000, 0.359442480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.140557520000000, 0.859442480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.140557520000000, 0.859442480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.140557520000000, 0.859442480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.140557520000000, 0.859442480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.859442480000000, 0.140557520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.859442480000000, 0.140557520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.859442480000000, 0.140557520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.859442480000000, 0.140557520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.640557520000000, 0.640557520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.640557520000000, 0.640557520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.640557520000000, 0.640557520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.640557520000000, 0.640557520000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.345313410000000, 0.114650920000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.345313410000000, 0.114650920000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.345313410000000, 0.114650920000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.345313410000000, 0.114650920000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.614650920000000, 0.154686590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.614650920000000, 0.154686590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.614650920000000, 0.154686590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.614650920000000, 0.154686590000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.385349080000000, 0.845313410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.385349080000000, 0.845313410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.385349080000000, 0.845313410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.385349080000000, 0.845313410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.154686590000000, 0.614650920000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.154686590000000, 0.614650920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.154686590000000, 0.614650920000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.154686590000000, 0.614650920000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.572691510000000, 0.828038120000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.572691510000000, 0.828038120000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.572691510000000, 0.828038120000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.572691510000000, 0.828038120000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.427308490000000, 0.171961880000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.427308490000000, 0.171961880000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.427308490000000, 0.171961880000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.427308490000000, 0.171961880000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.328038120000000, 0.927308490000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.328038120000000, 0.927308490000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.328038120000000, 0.927308490000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.328038120000000, 0.927308490000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.671961880000000, 0.072691510000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.671961880000000, 0.072691510000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.671961880000000, 0.072691510000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.671961880000000, 0.072691510000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.828038120000000, 0.572691510000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.828038120000000, 0.572691510000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.828038120000000, 0.572691510000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.828038120000000, 0.572691510000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.927308490000000, 0.328038120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.927308490000000, 0.328038120000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.927308490000000, 0.328038120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.927308490000000, 0.328038120000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.072691510000000, 0.671961880000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.072691510000000, 0.671961880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.072691510000000, 0.671961880000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.072691510000000, 0.671961880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.171961880000000, 0.427308490000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.171961880000000, 0.427308490000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.171961880000000, 0.427308490000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.171961880000000, 0.427308490000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Rb # 97 coordinates: [ 0.890269150000000, 0.890269150000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.890269150000000, 0.890269150000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.890269150000000, 0.890269150000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.890269150000000, 0.890269150000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.609730850000000, 0.390269150000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 102 coordinates: [ 0.609730850000000, 0.390269150000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 103 coordinates: [ 0.609730850000000, 0.390269150000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 104 coordinates: [ 0.609730850000000, 0.390269150000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.390269150000000, 0.609730850000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.390269150000000, 0.609730850000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.390269150000000, 0.609730850000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.390269150000000, 0.609730850000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.109730850000000, 0.109730850000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.109730850000000, 0.109730850000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.109730850000000, 0.109730850000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.109730850000000, 0.109730850000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.879360330000000, -0.180944520000000, 0.000000000000000 ] - [ -0.180944520000000, 0.879360330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925407120000000 ]- # 2 (Li) - [ 0.879360330000000, -0.180944520000000, 0.000000000000000 ] - [ -0.180944520000000, 0.879360330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925407120000000 ]- # 3 (Li) - [ 0.879360330000000, 0.180944520000000, 0.000000000000000 ] - [ 0.180944520000000, 0.879360330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925407120000000 ]- # 4 (Li) - [ 0.879360330000000, 0.180944520000000, 0.000000000000000 ] - [ 0.180944520000000, 0.879360330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925407120000000 ]- # 5 (O) - [ -1.621050320000000, -0.017178750000000, 0.000000000000000 ] - 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