# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ed223c7-0f0f-468d-a1c0-c952012d0378/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 Cs3ZnH5 / I4/mcm (140) / materials id 643702](https://mdr.nims.go.jp/datasets/205e9960-b6ee-43d8-81f7-db1a09d0a38b) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.015268295000000, 4.015268295000000, 5.987693095000000 ] # a - [ 4.015268295000000, -4.015268295000000, 5.987693095000000 ] # b - [ 4.015268295000000, 4.015268295000000, -5.987693095000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.677414230000000, 0.822585770000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.322585770000000, 0.177414230000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.822585770000000, 0.322585770000000, 0.145171540000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.177414230000000, 0.677414230000000, 0.854828460000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Zn # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: H # 9 coordinates: [ 0.949322280000000, 0.213341460000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.713341460000000, 0.449322280000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.213341460000000, 0.713341460000000, 0.264019180000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.449322280000000, 0.949322280000000, 0.735980820000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.050677720000000, 0.786658540000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.286658540000000, 0.550677720000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.786658540000000, 0.286658540000000, 0.735980820000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.550677720000000, 0.050677720000000, 0.264019180000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.124524680112316, 0.083504613891704 ] # a* - [ 0.124524680112316, 0.000000000000000, 0.083504613891704 ] # b* - [ 0.124524680112316, 0.124524680112316, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.030536590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.030536590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.975386190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.322585770000000, 0.177414230000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.177414230000000, 0.322585770000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.322585770000000, 0.822585770000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.677414230000000, 0.177414230000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.822585770000000, 0.677414230000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.677414230000000, 0.822585770000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.822585770000000, 0.322585770000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.177414230000000, 0.677414230000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: H # 17 coordinates: [ 0.882009590000000, 0.617990410000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.117990410000000, 0.382009590000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.382009590000000, 0.882009590000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.617990410000000, 0.117990410000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.617990410000000, 0.882009590000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.382009590000000, 0.117990410000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.117990410000000, 0.617990410000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.882009590000000, 0.382009590000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.382009590000000, 0.117990410000000, 0.831331870000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 28 coordinates: [ 0.617990410000000, 0.882009590000000, 0.831331870000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 29 coordinates: [ 0.882009590000000, 0.382009590000000, 0.831331870000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 30 coordinates: [ 0.117990410000000, 0.617990410000000, 0.831331870000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 31 coordinates: [ 0.117990410000000, 0.382009590000000, 0.668668130000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 32 coordinates: [ 0.882009590000000, 0.617990410000000, 0.668668130000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 33 coordinates: [ 0.617990410000000, 0.117990410000000, 0.668668130000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 34 coordinates: [ 0.382009590000000, 0.882009590000000, 0.668668130000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 26supercell: lattice: - [ 16.061073180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.061073180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.975386190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.161292885000000, 0.088707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.661292885000000, 0.088707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.161292885000000, 0.588707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.661292885000000, 0.588707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.088707115000000, 0.161292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.588707115000000, 0.161292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.088707115000000, 0.661292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.588707115000000, 0.661292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.161292885000000, 0.411292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.661292885000000, 0.411292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.161292885000000, 0.911292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.661292885000000, 0.911292885000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.338707115000000, 0.088707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.838707115000000, 0.088707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.338707115000000, 0.588707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.838707115000000, 0.588707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.411292885000000, 0.338707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.911292885000000, 0.338707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.411292885000000, 0.838707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.911292885000000, 0.838707115000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.338707115000000, 0.411292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.838707115000000, 0.411292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.338707115000000, 0.911292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.838707115000000, 0.911292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.411292885000000, 0.161292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.911292885000000, 0.161292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.411292885000000, 0.661292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.911292885000000, 0.661292885000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.088707115000000, 0.338707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.588707115000000, 0.338707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.088707115000000, 0.838707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.588707115000000, 0.838707115000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: H # 65 coordinates: [ 0.441004795000000, 0.308995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.941004795000000, 0.308995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.441004795000000, 0.808995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.941004795000000, 0.808995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.058995205000000, 0.191004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.558995205000000, 0.191004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.058995205000000, 0.691004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.558995205000000, 0.691004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.191004795000000, 0.441004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.691004795000000, 0.441004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.191004795000000, 0.941004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.691004795000000, 0.941004795000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.308995205000000, 0.058995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.808995205000000, 0.058995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.308995205000000, 0.558995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.808995205000000, 0.558995205000000, 0.331331870000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.308995205000000, 0.441004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.808995205000000, 0.441004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.308995205000000, 0.941004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.808995205000000, 0.941004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.191004795000000, 0.058995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.691004795000000, 0.058995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.191004795000000, 0.558995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.691004795000000, 0.558995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.058995205000000, 0.308995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.558995205000000, 0.308995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.058995205000000, 0.808995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.558995205000000, 0.808995205000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.441004795000000, 0.191004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.941004795000000, 0.191004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.441004795000000, 0.691004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.941004795000000, 0.691004795000000, 0.168668130000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 101 - 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