# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0912a0a4-219e-439f-941c-d348d07e0e6c/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 Cs3MgH5 / I4/mcm (140) / materials id 643895](https://mdr.nims.go.jp/datasets/29429043-ab98-47c1-939b-d130285c31ec) ## 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: - [ -4.073868430000000, 4.073868430000000, 6.294557930000000 ] # a - [ 4.073868430000000, -4.073868430000000, 6.294557930000000 ] # b - [ 4.073868430000000, 4.073868430000000, -6.294557930000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.677322680000000, 0.822677320000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.322677320000000, 0.177322680000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.822677320000000, 0.322677320000000, 0.145354640000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.177322680000000, 0.677322680000000, 0.854645360000000 ] 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: Mg # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: H # 9 coordinates: [ 0.967818960000000, 0.210775240000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.710775240000000, 0.467818960000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.210775240000000, 0.710775240000000, 0.242956280000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.467818960000000, 0.967818960000000, 0.757043720000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.032181040000000, 0.789224760000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.289224760000000, 0.532181040000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.789224760000000, 0.289224760000000, 0.757043720000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.532181040000000, 0.032181040000000, 0.242956280000000 ] 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, 0.122733467855269, 0.079433695830646 ] # a* - [ 0.122733467855269, 0.000000000000000, 0.079433695830646 ] # b* - [ 0.122733467855269, 0.122733467855269, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.147736860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.147736860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.589115860000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.322677320000000, 0.177322680000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.177322680000000, 0.322677320000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.322677320000000, 0.822677320000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.677322680000000, 0.177322680000000, 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: [ 0.822677320000000, 0.677322680000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.677322680000000, 0.822677320000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.822677320000000, 0.322677320000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.177322680000000, 0.677322680000000, 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: Mg # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: H # 17 coordinates: [ 0.871478140000000, 0.628521860000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.128521860000000, 0.371478140000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.371478140000000, 0.871478140000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.628521860000000, 0.128521860000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.628521860000000, 0.871478140000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.371478140000000, 0.128521860000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.128521860000000, 0.628521860000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.871478140000000, 0.371478140000000, 0.160702900000000 ] 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: [ 0.371478140000000, 0.128521860000000, 0.839297100000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 28 coordinates: [ 0.628521860000000, 0.871478140000000, 0.839297100000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 29 coordinates: [ 0.871478140000000, 0.371478140000000, 0.839297100000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 30 coordinates: [ 0.128521860000000, 0.628521860000000, 0.839297100000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 31 coordinates: [ 0.128521860000000, 0.371478140000000, 0.660702900000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 32 coordinates: [ 0.871478140000000, 0.628521860000000, 0.660702900000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 33 coordinates: [ 0.628521860000000, 0.128521860000000, 0.660702900000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 34 coordinates: [ 0.371478140000000, 0.871478140000000, 0.660702900000000 ] 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: - [ 16.295473720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.295473720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.589115860000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.161338660000000, 0.088661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.661338660000000, 0.088661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.161338660000000, 0.588661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.661338660000000, 0.588661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.088661340000000, 0.161338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.588661340000000, 0.161338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.088661340000000, 0.661338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.588661340000000, 0.661338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.161338660000000, 0.411338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.661338660000000, 0.411338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.161338660000000, 0.911338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.661338660000000, 0.911338660000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.338661340000000, 0.088661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.838661340000000, 0.088661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.338661340000000, 0.588661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.838661340000000, 0.588661340000000, 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: [ 0.411338660000000, 0.338661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.911338660000000, 0.338661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.411338660000000, 0.838661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.911338660000000, 0.838661340000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.338661340000000, 0.411338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.838661340000000, 0.411338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.338661340000000, 0.911338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.838661340000000, 0.911338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.411338660000000, 0.161338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.911338660000000, 0.161338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.411338660000000, 0.661338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.911338660000000, 0.661338660000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.088661340000000, 0.338661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.588661340000000, 0.338661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.088661340000000, 0.838661340000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.588661340000000, 0.838661340000000, 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: Mg # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: H # 65 coordinates: [ 0.435739070000000, 0.314260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.935739070000000, 0.314260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.435739070000000, 0.814260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.935739070000000, 0.814260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.064260930000000, 0.185739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.564260930000000, 0.185739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.064260930000000, 0.685739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.564260930000000, 0.685739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.185739070000000, 0.435739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.685739070000000, 0.435739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.185739070000000, 0.935739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.685739070000000, 0.935739070000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.314260930000000, 0.064260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.814260930000000, 0.064260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.314260930000000, 0.564260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.814260930000000, 0.564260930000000, 0.339297100000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.314260930000000, 0.435739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.814260930000000, 0.435739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.314260930000000, 0.935739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.814260930000000, 0.935739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.185739070000000, 0.064260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.685739070000000, 0.064260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.185739070000000, 0.564260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.685739070000000, 0.564260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.064260930000000, 0.314260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.564260930000000, 0.314260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.064260930000000, 0.814260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.564260930000000, 0.814260930000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.435739070000000, 0.185739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.935739070000000, 0.185739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.435739070000000, 0.685739070000000, 0.160702900000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.935739070000000, 0.685739070000000, 0.160702900000000 ] 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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