# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8168b119-b070-46e0-9f02-4da5caa5f8a7/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 Na3H7Ru / P4_2/mnm (136) / materials id 698032](https://mdr.nims.go.jp/datasets/8668c2bd-d7cd-44c8-9f3e-5003b8752bfb) ## 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: - [ 9.379386889999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.379386889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.144553270000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.467674520000000, 0.196907900000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.532325480000000, 0.803092100000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.032325480000000, 0.696907900000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.967674520000000, 0.303092100000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.196907900000000, 0.467674520000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.803092100000000, 0.532325480000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.696907900000000, 0.032325480000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.303092100000000, 0.967674520000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.884231430000000, 0.884231430000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.115768570000000, 0.115768570000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.615768570000000, 0.384231430000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.384231430000000, 0.615768570000000, 0.000000000000000 ] mass: 22.989769 - symbol: H # 13 coordinates: [ 0.896541850000000, 0.103458150000000, 0.703124890000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.103458150000000, 0.896541850000000, 0.703124890000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.603458150000000, 0.603458150000000, 0.203124890000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.396541850000000, 0.396541850000000, 0.203124890000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.103458150000000, 0.896541850000000, 0.296875110000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.896541850000000, 0.103458150000000, 0.296875110000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.396541850000000, 0.396541850000000, 0.796875110000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.603458150000000, 0.603458150000000, 0.796875110000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.758447990000000, 0.241552010000000, 0.200392140000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.241552010000000, 0.758447990000000, 0.200392140000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.741552010000000, 0.741552010000000, 0.700392140000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.258447990000000, 0.258447990000000, 0.700392140000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.241552010000000, 0.758447990000000, 0.799607860000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.758447990000000, 0.241552010000000, 0.799607860000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.258447990000000, 0.258447990000000, 0.299607860000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.741552010000000, 0.741552010000000, 0.299607860000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.675870770000000, 0.065696380000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.324129230000000, 0.934303620000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.824129230000000, 0.565696380000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.175870770000000, 0.434303620000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.065696380000000, 0.675870770000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.934303620000000, 0.324129230000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.565696380000000, 0.824129230000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.434303620000000, 0.175870770000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.674281860000000, 0.325718140000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.325718140000000, 0.674281860000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.825718140000000, 0.825718140000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.174281860000000, 0.174281860000000, 0.000000000000000 ] mass: 1.007940 - symbol: Ru # 41 coordinates: [ 0.798892100000000, 0.201107900000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 42 coordinates: [ 0.201107900000000, 0.798892100000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 43 coordinates: [ 0.701107900000000, 0.701107900000000, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 44 coordinates: [ 0.298892100000000, 0.298892100000000, 0.000000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.106616776952251, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106616776952251, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194380337323244 ] # c*unit_cell: lattice: - [ 9.379386889999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.379386889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.144553270000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.467674520000000, 0.196907900000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.532325480000000, 0.803092100000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.032325480000000, 0.696907900000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.967674520000000, 0.303092100000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.196907900000000, 0.467674520000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.803092100000000, 0.532325480000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.696907900000000, 0.032325480000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.303092100000000, 0.967674520000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.884231430000000, 0.884231430000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.115768570000000, 0.115768570000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.615768570000000, 0.384231430000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.384231430000000, 0.615768570000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.896541850000000, 0.103458150000000, 0.703124890000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.103458150000000, 0.896541850000000, 0.703124890000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.603458150000000, 0.603458150000000, 0.203124890000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.396541850000000, 0.396541850000000, 0.203124890000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.103458150000000, 0.896541850000000, 0.296875110000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.896541850000000, 0.103458150000000, 0.296875110000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.396541850000000, 0.396541850000000, 0.796875110000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.603458150000000, 0.603458150000000, 0.796875110000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.758447990000000, 0.241552010000000, 0.200392140000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.241552010000000, 0.758447990000000, 0.200392140000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.741552010000000, 0.741552010000000, 0.700392140000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.258447990000000, 0.258447990000000, 0.700392140000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.241552010000000, 0.758447990000000, 0.799607860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.758447990000000, 0.241552010000000, 0.799607860000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.258447990000000, 0.258447990000000, 0.299607860000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.741552010000000, 0.741552010000000, 0.299607860000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.675870770000000, 0.065696380000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.324129230000000, 0.934303620000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.824129230000000, 0.565696380000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.175870770000000, 0.434303620000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.065696380000000, 0.675870770000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.934303620000000, 0.324129230000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.565696380000000, 0.824129230000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.434303620000000, 0.175870770000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.674281860000000, 0.325718140000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.325718140000000, 0.674281860000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.825718140000000, 0.825718140000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.174281860000000, 0.174281860000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 40 - symbol: Ru # 41 coordinates: [ 0.798892100000000, 0.201107900000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 41 - symbol: Ru # 42 coordinates: [ 0.201107900000000, 0.798892100000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 42 - symbol: Ru # 43 coordinates: [ 0.701107900000000, 0.701107900000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 43 - symbol: Ru # 44 coordinates: [ 0.298892100000000, 0.298892100000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 44supercell: lattice: - [ 9.379386889999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.379386889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.289106540000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.467674520000000, 0.196907900000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.467674520000000, 0.196907900000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.532325480000000, 0.803092100000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.532325480000000, 0.803092100000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.032325480000000, 0.696907900000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.032325480000000, 0.696907900000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.967674520000000, 0.303092100000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.967674520000000, 0.303092100000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.196907900000000, 0.467674520000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.196907900000000, 0.467674520000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.803092100000000, 0.532325480000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.803092100000000, 0.532325480000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.696907900000000, 0.032325480000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.696907900000000, 0.032325480000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.303092100000000, 0.967674520000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.303092100000000, 0.967674520000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.884231430000000, 0.884231430000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.884231430000000, 0.884231430000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.115768570000000, 0.115768570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.115768570000000, 0.115768570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.615768570000000, 0.384231430000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.615768570000000, 0.384231430000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.384231430000000, 0.615768570000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.384231430000000, 0.615768570000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.896541850000000, 0.103458150000000, 0.351562445000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.896541850000000, 0.103458150000000, 0.851562445000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.103458150000000, 0.896541850000000, 0.351562445000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.103458150000000, 0.896541850000000, 0.851562445000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.603458150000000, 0.603458150000000, 0.101562445000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.603458150000000, 0.603458150000000, 0.601562445000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.396541850000000, 0.396541850000000, 0.101562445000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.396541850000000, 0.396541850000000, 0.601562445000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.103458150000000, 0.896541850000000, 0.148437555000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.103458150000000, 0.896541850000000, 0.648437555000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.896541850000000, 0.103458150000000, 0.148437555000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.896541850000000, 0.103458150000000, 0.648437555000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.396541850000000, 0.396541850000000, 0.398437555000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.396541850000000, 0.396541850000000, 0.898437555000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.603458150000000, 0.603458150000000, 0.398437555000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.603458150000000, 0.603458150000000, 0.898437555000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.758447990000000, 0.241552010000000, 0.100196070000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.758447990000000, 0.241552010000000, 0.600196070000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.241552010000000, 0.758447990000000, 0.100196070000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.241552010000000, 0.758447990000000, 0.600196070000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.741552010000000, 0.741552010000000, 0.350196070000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.741552010000000, 0.741552010000000, 0.850196070000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.258447990000000, 0.258447990000000, 0.350196070000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.258447990000000, 0.258447990000000, 0.850196070000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.241552010000000, 0.758447990000000, 0.399803930000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.241552010000000, 0.758447990000000, 0.899803930000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.758447990000000, 0.241552010000000, 0.399803930000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.758447990000000, 0.241552010000000, 0.899803930000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.258447990000000, 0.258447990000000, 0.149803930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.258447990000000, 0.258447990000000, 0.649803930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.741552010000000, 0.741552010000000, 0.149803930000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.741552010000000, 0.741552010000000, 0.649803930000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.675870770000000, 0.065696380000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.675870770000000, 0.065696380000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.324129230000000, 0.934303620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.324129230000000, 0.934303620000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.824129230000000, 0.565696380000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.824129230000000, 0.565696380000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.175870770000000, 0.434303620000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.175870770000000, 0.434303620000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.065696380000000, 0.675870770000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.065696380000000, 0.675870770000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.934303620000000, 0.324129230000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.934303620000000, 0.324129230000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.565696380000000, 0.824129230000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.565696380000000, 0.824129230000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.434303620000000, 0.175870770000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.434303620000000, 0.175870770000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 73 coordinates: [ 0.674281860000000, 0.325718140000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.674281860000000, 0.325718140000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.325718140000000, 0.674281860000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.325718140000000, 0.674281860000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 77 coordinates: [ 0.825718140000000, 0.825718140000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.825718140000000, 0.825718140000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.174281860000000, 0.174281860000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.174281860000000, 0.174281860000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 79 - 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