# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e59c296f-cfdb-4024-bf04-e846ad2ca4a9/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 Na3H7Os / P4_2/mnm (136) / materials id 867943](https://mdr.nims.go.jp/datasets/c590d2a9-cac0-4c95-9600-13d640c818ac) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.425801010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.425801010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.160813770000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.968582240000000, 0.697292090000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.031417760000000, 0.302707910000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.531417760000000, 0.197292090000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.468582240000000, 0.802707910000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.697292090000000, 0.968582240000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.302707910000000, 0.031417760000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.197292090000000, 0.531417760000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.802707910000000, 0.468582240000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.382880500000000, 0.382880500000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.617119500000000, 0.617119500000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.117119500000000, 0.882880500000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.882880500000000, 0.117119500000000, 0.000000000000000 ] mass: 22.989769 - symbol: H # 13 coordinates: [ 0.398622920000000, 0.601377080000000, 0.702235640000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.601377080000000, 0.398622920000000, 0.702235640000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.101377080000000, 0.101377080000000, 0.202235640000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.898622920000000, 0.898622920000000, 0.202235640000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.601377080000000, 0.398622920000000, 0.297764360000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.398622920000000, 0.601377080000000, 0.297764360000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.898622920000000, 0.898622920000000, 0.797764360000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.101377080000000, 0.101377080000000, 0.797764360000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.259620850000000, 0.740379150000000, 0.196447680000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.740379150000000, 0.259620850000000, 0.196447680000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.240379150000000, 0.240379150000000, 0.696447680000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.759620850000000, 0.759620850000000, 0.696447680000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.740379150000000, 0.259620850000000, 0.803552320000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.259620850000000, 0.740379150000000, 0.803552320000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.759620850000000, 0.759620850000000, 0.303552320000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.240379150000000, 0.240379150000000, 0.303552320000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.176253650000000, 0.565119110000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.823746350000000, 0.434880890000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.323746350000000, 0.065119110000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.676253650000000, 0.934880890000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.565119110000000, 0.176253650000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.434880890000000, 0.823746350000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.065119110000000, 0.323746350000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.934880890000000, 0.676253650000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.173939850000000, 0.826060150000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.826060150000000, 0.173939850000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.326060150000000, 0.326060150000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.673939850000000, 0.673939850000000, 0.000000000000000 ] mass: 1.007940 - symbol: Os # 41 coordinates: [ 0.299579550000000, 0.700420450000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 42 coordinates: [ 0.700420450000000, 0.299579550000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 43 coordinates: [ 0.200420450000000, 0.200420450000000, 0.000000000000000 ] mass: 190.230000 - symbol: Os # 44 coordinates: [ 0.799579550000000, 0.799579550000000, 0.000000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.106091779249221, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106091779249221, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193767890989021 ] # c*unit_cell: lattice: - [ 9.425801010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.425801010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.160813770000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.968582240000000, 0.697292090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.031417760000000, 0.302707910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.531417760000000, 0.197292090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.468582240000000, 0.802707910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.697292090000000, 0.968582240000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.302707910000000, 0.031417760000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.197292090000000, 0.531417760000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.802707910000000, 0.468582240000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.382880500000000, 0.382880500000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.617119500000000, 0.617119500000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.117119500000000, 0.882880500000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.882880500000000, 0.117119500000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.398622920000000, 0.601377080000000, 0.702235640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.601377080000000, 0.398622920000000, 0.702235640000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.101377080000000, 0.101377080000000, 0.202235640000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.898622920000000, 0.898622920000000, 0.202235640000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.601377080000000, 0.398622920000000, 0.297764360000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.398622920000000, 0.601377080000000, 0.297764360000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.898622920000000, 0.898622920000000, 0.797764360000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.101377080000000, 0.101377080000000, 0.797764360000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.259620850000000, 0.740379150000000, 0.196447680000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.740379150000000, 0.259620850000000, 0.196447680000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.240379150000000, 0.240379150000000, 0.696447680000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.759620850000000, 0.759620850000000, 0.696447680000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.740379150000000, 0.259620850000000, 0.803552320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.259620850000000, 0.740379150000000, 0.803552320000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.759620850000000, 0.759620850000000, 0.303552320000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.240379150000000, 0.240379150000000, 0.303552320000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.176253650000000, 0.565119110000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.823746350000000, 0.434880890000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.323746350000000, 0.065119110000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.676253650000000, 0.934880890000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.565119110000000, 0.176253650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.434880890000000, 0.823746350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.065119110000000, 0.323746350000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.934880890000000, 0.676253650000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.173939850000000, 0.826060150000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.826060150000000, 0.173939850000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.326060150000000, 0.326060150000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.673939850000000, 0.673939850000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 40 - symbol: Os # 41 coordinates: [ 0.299579550000000, 0.700420450000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 42 coordinates: [ 0.700420450000000, 0.299579550000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 42 - symbol: Os # 43 coordinates: [ 0.200420450000000, 0.200420450000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 43 - symbol: Os # 44 coordinates: [ 0.799579550000000, 0.799579550000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 44supercell: lattice: - [ 9.425801010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.425801010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.321627540000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.968582240000000, 0.697292090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.968582240000000, 0.697292090000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.031417760000000, 0.302707910000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.031417760000000, 0.302707910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.531417760000000, 0.197292090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.531417760000000, 0.197292090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.468582240000000, 0.802707910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.468582240000000, 0.802707910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.697292090000000, 0.968582240000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.697292090000000, 0.968582240000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.302707910000000, 0.031417760000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.302707910000000, 0.031417760000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.197292090000000, 0.531417760000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.197292090000000, 0.531417760000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.802707910000000, 0.468582240000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.802707910000000, 0.468582240000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.382880500000000, 0.382880500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.382880500000000, 0.382880500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.617119500000000, 0.617119500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.617119500000000, 0.617119500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.117119500000000, 0.882880500000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.117119500000000, 0.882880500000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.882880500000000, 0.117119500000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.882880500000000, 0.117119500000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.398622920000000, 0.601377080000000, 0.351117820000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.398622920000000, 0.601377080000000, 0.851117820000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.601377080000000, 0.398622920000000, 0.351117820000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.601377080000000, 0.398622920000000, 0.851117820000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.101377080000000, 0.101377080000000, 0.101117820000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.101377080000000, 0.101377080000000, 0.601117820000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.898622920000000, 0.898622920000000, 0.101117820000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.898622920000000, 0.898622920000000, 0.601117820000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.601377080000000, 0.398622920000000, 0.148882180000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.601377080000000, 0.398622920000000, 0.648882180000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.398622920000000, 0.601377080000000, 0.148882180000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.398622920000000, 0.601377080000000, 0.648882180000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.898622920000000, 0.898622920000000, 0.398882180000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.898622920000000, 0.898622920000000, 0.898882180000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.101377080000000, 0.101377080000000, 0.398882180000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.101377080000000, 0.101377080000000, 0.898882180000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.259620850000000, 0.740379150000000, 0.098223840000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.259620850000000, 0.740379150000000, 0.598223840000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.740379150000000, 0.259620850000000, 0.098223840000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.740379150000000, 0.259620850000000, 0.598223840000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.240379150000000, 0.240379150000000, 0.348223840000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.240379150000000, 0.240379150000000, 0.848223840000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.759620850000000, 0.759620850000000, 0.348223840000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.759620850000000, 0.759620850000000, 0.848223840000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.740379150000000, 0.259620850000000, 0.401776160000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.740379150000000, 0.259620850000000, 0.901776160000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.259620850000000, 0.740379150000000, 0.401776160000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.259620850000000, 0.740379150000000, 0.901776160000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.759620850000000, 0.759620850000000, 0.151776160000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.759620850000000, 0.759620850000000, 0.651776160000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.240379150000000, 0.240379150000000, 0.151776160000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.240379150000000, 0.240379150000000, 0.651776160000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.176253650000000, 0.565119110000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.176253650000000, 0.565119110000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.823746350000000, 0.434880890000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.823746350000000, 0.434880890000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.323746350000000, 0.065119110000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.323746350000000, 0.065119110000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.676253650000000, 0.934880890000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.676253650000000, 0.934880890000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.565119110000000, 0.176253650000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.565119110000000, 0.176253650000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.434880890000000, 0.823746350000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.434880890000000, 0.823746350000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.065119110000000, 0.323746350000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.065119110000000, 0.323746350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.934880890000000, 0.676253650000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 71 - 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