# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d40d3810-2bf2-439f-9980-65f8ab6689e6/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 NaH2N / Fddd (70) / materials id 632394](https://mdr.nims.go.jp/datasets/2dec452a-542a-4912-bcd1-909511d2844b) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.509694835000000, 5.072011550000000 ] # a - [ 3.886968115000000, 0.000000000000000, 5.072011550000000 ] # b - [ 3.886968115000000, 4.509694835000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.397190950000000, 0.397190950000000, 0.102809050000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.852809050000000, 0.852809050000000, 0.147190950000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.102809050000000, 0.102809050000000, 0.397190950000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.147190950000000, 0.147190950000000, 0.852809050000000 ] mass: 22.989769 - symbol: H # 5 coordinates: [ 0.812677580000000, 0.542934900000000, 0.616132540000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.542934900000000, 0.812677580000000, 0.028254980000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.437322420000000, 0.707065100000000, 0.633867460000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.707065100000000, 0.437322420000000, 0.221745020000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.616132540000000, 0.028254980000000, 0.812677580000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.028254980000000, 0.616132540000000, 0.542934900000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.633867460000000, 0.221745020000000, 0.437322420000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.221745020000000, 0.633867460000000, 0.707065100000000 ] mass: 1.007940 - symbol: N # 13 coordinates: [ 0.004896630000000, 0.495103370000000, 0.495103370000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.495103370000000, 0.004896630000000, 0.004896630000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.245103370000000, 0.754896630000000, 0.754896630000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.754896630000000, 0.245103370000000, 0.245103370000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.128634963088705, 0.110872247079663, 0.098580217152700 ] # a* - [ 0.128634963088705, -0.110872247079663, 0.098580217152700 ] # b* - [ 0.128634963088705, 0.110872247079663, -0.098580217152700 ] # c*unit_cell: lattice: - [ 7.773936230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.019389670000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.144023100000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.579533720000000, 0.214405060000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.420466280000000, 0.785594940000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.670466280000000, 0.035594940000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.329533720000000, 0.964405060000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.920466280000000, 0.214405060000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.079533720000000, 0.785594940000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.829533720000000, 0.035594940000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.170466280000000, 0.964405060000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.579533720000000, 0.714405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 26 coordinates: [ 0.420466280000000, 0.285594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 27 coordinates: [ 0.670466280000000, 0.535594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 28 coordinates: [ 0.329533720000000, 0.464405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 29 coordinates: [ 0.920466280000000, 0.714405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 30 coordinates: [ 0.079533720000000, 0.285594940000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 31 coordinates: [ 0.829533720000000, 0.535594940000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 32 coordinates: [ 0.170466280000000, 0.464405060000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 33 coordinates: [ 0.079533720000000, 0.214405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.920466280000000, 0.785594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 35 coordinates: [ 0.170466280000000, 0.035594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.829533720000000, 0.964405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 37 coordinates: [ 0.420466280000000, 0.214405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.579533720000000, 0.785594940000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 39 coordinates: [ 0.329533720000000, 0.035594940000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.670466280000000, 0.964405060000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 41 coordinates: [ 0.079533720000000, 0.714405060000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 42 coordinates: [ 0.920466280000000, 0.285594940000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 43 coordinates: [ 0.170466280000000, 0.535594940000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 44 coordinates: [ 0.829533720000000, 0.464405060000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 45 coordinates: [ 0.420466280000000, 0.714405060000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 46 coordinates: [ 0.579533720000000, 0.285594940000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 47 coordinates: [ 0.329533720000000, 0.535594940000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 48 coordinates: [ 0.670466280000000, 0.464405060000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 24 - symbol: N # 49 coordinates: [ 0.495103370000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.004896630000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.754896630000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.245103370000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.495103370000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.004896630000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 55 coordinates: [ 0.754896630000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 56 coordinates: [ 0.245103370000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 57 coordinates: [ 0.995103370000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.504896630000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 59 coordinates: [ 0.254896630000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 60 coordinates: [ 0.745103370000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 61 coordinates: [ 0.995103370000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 62 coordinates: [ 0.504896630000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 63 coordinates: [ 0.254896630000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 64 coordinates: [ 0.745103370000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 52supercell: lattice: - [ 15.547872460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.019389670000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.144023100000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.250000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.625000000000000, 0.250000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.125000000000000, 0.750000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.625000000000000, 0.750000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.625000000000000, 0.750000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 17 coordinates: [ 0.375000000000000, 0.250000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.875000000000000, 0.250000000000000, 0.897190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.852809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.375000000000000, 0.250000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.875000000000000, 0.250000000000000, 0.602809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.647190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 25 coordinates: [ 0.375000000000000, 0.750000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.875000000000000, 0.750000000000000, 0.397190950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.352809050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 29 coordinates: [ 0.375000000000000, 0.750000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.875000000000000, 0.750000000000000, 0.102809050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.147190950000000 ] mass: 22.989769 reduced_to: 7 - symbol: H # 33 coordinates: [ 0.289766860000000, 0.214405060000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.789766860000000, 0.214405060000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.210233140000000, 0.785594940000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.710233140000000, 0.785594940000000, 0.177806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.335233140000000, 0.035594940000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.835233140000000, 0.035594940000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.164766860000000, 0.964405060000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.664766860000000, 0.964405060000000, 0.072193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.460233140000000, 0.214405060000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.960233140000000, 0.214405060000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.039766860000000, 0.785594940000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.539766860000000, 0.785594940000000, 0.322193760000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.414766860000000, 0.035594940000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.914766860000000, 0.035594940000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.085233140000000, 0.964405060000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.585233140000000, 0.964405060000000, 0.427806240000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.289766860000000, 0.714405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 50 coordinates: [ 0.789766860000000, 0.714405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 51 coordinates: [ 0.210233140000000, 0.285594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 52 coordinates: [ 0.710233140000000, 0.285594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 53 coordinates: [ 0.335233140000000, 0.535594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 54 coordinates: [ 0.835233140000000, 0.535594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 55 coordinates: [ 0.164766860000000, 0.464405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 56 coordinates: [ 0.664766860000000, 0.464405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 57 coordinates: [ 0.460233140000000, 0.714405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 58 coordinates: [ 0.960233140000000, 0.714405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 59 coordinates: [ 0.039766860000000, 0.285594940000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 60 coordinates: [ 0.539766860000000, 0.285594940000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 61 coordinates: [ 0.414766860000000, 0.535594940000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 62 coordinates: [ 0.914766860000000, 0.535594940000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 63 coordinates: [ 0.085233140000000, 0.464405060000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 64 coordinates: [ 0.585233140000000, 0.464405060000000, 0.927806240000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 65 coordinates: [ 0.039766860000000, 0.214405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 66 coordinates: [ 0.539766860000000, 0.214405060000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 67 coordinates: [ 0.460233140000000, 0.785594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 68 coordinates: [ 0.960233140000000, 0.785594940000000, 0.677806240000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 69 coordinates: [ 0.085233140000000, 0.035594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 70 coordinates: [ 0.585233140000000, 0.035594940000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 71 coordinates: [ 0.414766860000000, 0.964405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 72 coordinates: [ 0.914766860000000, 0.964405060000000, 0.572193760000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 73 coordinates: [ 0.210233140000000, 0.214405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 74 coordinates: [ 0.710233140000000, 0.214405060000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 75 coordinates: [ 0.289766860000000, 0.785594940000000, 0.822193760000000 ] mass: 1.007940 reduced_to: 43 - 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