# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6e0faf8-35e9-422a-a37e-ccfc705af568/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 Sr2Mg3H10 / C2/m (12) / materials id 707440](https://mdr.nims.go.jp/datasets/4511c58b-0aed-4620-b330-3cbafef45406) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.686476725000000, -2.822482385000000, 0.026792515000000 ] # a - [ 8.686476725000000, 2.822482385000000, 0.026792515000000 ] # b - [ -2.662447370000000, 0.000000000000000, 6.820434600000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.278872850000000, 0.278872850000000, 0.685371020000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.721127150000000, 0.721127150000000, 0.314628980000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.383685370000000, 0.383685370000000, 0.278534060000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.616314630000000, 0.616314630000000, 0.721465940000000 ] mass: 87.620000 - symbol: Mg # 5 coordinates: [ 0.075156930000000, 0.075156930000000, 0.446993400000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.924843070000000, 0.924843070000000, 0.553006600000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.173962110000000, 0.173962110000000, 0.022689510000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.826037890000000, 0.826037890000000, 0.977310490000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.741055500000000, 0.258944500000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.258944500000000, 0.741055500000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 11 coordinates: [ 0.835970640000000, 0.392767900000000, 0.030650240000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.392767900000000, 0.835970640000000, 0.030650240000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.164029360000000, 0.607232100000000, 0.969349760000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.607232100000000, 0.164029360000000, 0.969349760000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.908062890000000, 0.400721550000000, 0.483300820000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.400721550000000, 0.908062890000000, 0.483300820000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.091937110000000, 0.599278450000000, 0.516699180000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.599278450000000, 0.091937110000000, 0.516699180000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.018099820000000, 0.018099820000000, 0.176452460000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.981900180000000, 0.981900180000000, 0.823547540000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.134864010000000, 0.134864010000000, 0.742421940000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.865135990000000, 0.865135990000000, 0.257578060000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.238512420000000, 0.238512420000000, 0.294796720000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.761487580000000, 0.761487580000000, 0.705203280000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.515850450000000, 0.515850450000000, 0.195297050000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.484149550000000, 0.484149550000000, 0.804702950000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.765018340000000, 0.234981660000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.234981660000000, 0.765018340000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.057491514996551, -0.177149024085052, 0.022442577618130 ] # a* - [ 0.057491514996551, 0.177149024085052, 0.022442577618130 ] # b* - [ -0.000451684494685, 0.000000000000000, 0.146441901782191 ] # c*unit_cell: lattice: - [ 17.372953450000001, 0.000000000000000, 0.053585030000000 ] # a - [ 0.000000000000000, 5.644964770000000, 0.000000000000000 ] # b - [ -2.662447370000000, 0.000000000000000, 6.820434600000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.778872850000000, 0.500000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.721127150000000, 0.000000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.883685370000000, 0.500000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.616314630000000, 0.000000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.278872850000000, 0.000000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.221127150000000, 0.500000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.383685370000000, 0.000000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.116314630000000, 0.500000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.575156930000000, 0.500000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.924843070000000, 0.000000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.673962110000000, 0.500000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.826037890000000, 0.000000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.258944500000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.741055500000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.075156930000000, 0.000000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 16 coordinates: [ 0.424843070000000, 0.500000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 17 coordinates: [ 0.173962110000000, 0.000000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 18 coordinates: [ 0.326037890000000, 0.500000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.758944500000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.241055500000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.614369270000000, 0.778398630000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.614369270000000, 0.221601370000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.885630730000000, 0.721601370000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.885630730000000, 0.278398630000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.654392220000000, 0.746329330000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.654392220000000, 0.253670670000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.845607780000000, 0.753670670000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.845607780000000, 0.246329330000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.518099820000000, 0.500000000000000, 0.176452460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.981900180000000, 0.000000000000000, 0.823547540000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.634864010000000, 0.500000000000000, 0.742421940000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.865135990000000, 0.000000000000000, 0.257578060000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.738512420000000, 0.500000000000000, 0.294796720000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.761487580000000, 0.000000000000000, 0.705203280000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.515850450000000, 0.000000000000000, 0.195297050000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.984149550000000, 0.500000000000000, 0.804702950000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.734981660000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.265018340000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.114369270000000, 0.278398630000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 42 coordinates: [ 0.114369270000000, 0.721601370000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 43 coordinates: [ 0.385630730000000, 0.221601370000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 44 coordinates: [ 0.385630730000000, 0.778398630000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 45 coordinates: [ 0.154392220000000, 0.246329330000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 46 coordinates: [ 0.154392220000000, 0.753670670000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 47 coordinates: [ 0.345607780000000, 0.253670670000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 48 coordinates: [ 0.345607780000000, 0.746329330000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 49 coordinates: [ 0.018099820000000, 0.000000000000000, 0.176452460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 50 coordinates: [ 0.481900180000000, 0.500000000000000, 0.823547540000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 51 coordinates: [ 0.134864010000000, 0.000000000000000, 0.742421940000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 52 coordinates: [ 0.365135990000000, 0.500000000000000, 0.257578060000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 53 coordinates: [ 0.238512420000000, 0.000000000000000, 0.294796720000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 54 coordinates: [ 0.261487580000000, 0.500000000000000, 0.705203280000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 55 coordinates: [ 0.015850450000000, 0.500000000000000, 0.195297050000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 56 coordinates: [ 0.484149550000000, 0.000000000000000, 0.804702950000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.234981660000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 58 coordinates: [ 0.000000000000000, 0.765018340000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 60 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 40supercell: lattice: - [ 17.372953450000001, 0.000000000000000, 0.053585030000000 ] # a - [ 0.000000000000000, 11.289929539999999, 0.000000000000000 ] # b - [ -2.662447370000000, 0.000000000000000, 6.820434600000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.778872850000000, 0.250000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.778872850000000, 0.750000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.721127150000000, 0.000000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.721127150000000, 0.500000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.883685370000000, 0.250000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.883685370000000, 0.750000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.616314630000000, 0.000000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.616314630000000, 0.500000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.278872850000000, 0.000000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.278872850000000, 0.500000000000000, 0.685371020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.221127150000000, 0.250000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.221127150000000, 0.750000000000000, 0.314628980000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 13 coordinates: [ 0.383685370000000, 0.000000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.383685370000000, 0.500000000000000, 0.278534060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.116314630000000, 0.250000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.116314630000000, 0.750000000000000, 0.721465940000000 ] mass: 87.620000 reduced_to: 7 - symbol: Mg # 17 coordinates: [ 0.575156930000000, 0.250000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.575156930000000, 0.750000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.924843070000000, 0.000000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.924843070000000, 0.500000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.673962110000000, 0.250000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.673962110000000, 0.750000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.826037890000000, 0.000000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.826037890000000, 0.500000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.129472250000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.629472250000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.370527750000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.000000000000000, 0.870527750000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 29 coordinates: [ 0.075156930000000, 0.000000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 30 coordinates: [ 0.075156930000000, 0.500000000000000, 0.446993400000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 31 coordinates: [ 0.424843070000000, 0.250000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.424843070000000, 0.750000000000000, 0.553006600000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.173962110000000, 0.000000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 34 coordinates: [ 0.173962110000000, 0.500000000000000, 0.022689510000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 35 coordinates: [ 0.326037890000000, 0.250000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 36 coordinates: [ 0.326037890000000, 0.750000000000000, 0.977310490000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 37 coordinates: [ 0.500000000000000, 0.379472250000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.879472250000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 39 coordinates: [ 0.500000000000000, 0.120527750000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 40 coordinates: [ 0.500000000000000, 0.620527750000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: H # 41 coordinates: [ 0.614369270000000, 0.389199315000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.614369270000000, 0.889199315000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.614369270000000, 0.110800685000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.614369270000000, 0.610800685000000, 0.030650240000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.885630730000000, 0.360800685000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.885630730000000, 0.860800685000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.885630730000000, 0.139199315000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.885630730000000, 0.639199315000000, 0.969349760000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.654392220000000, 0.373164665000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.654392220000000, 0.873164665000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.654392220000000, 0.126835335000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.654392220000000, 0.626835335000000, 0.483300820000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.845607780000000, 0.376835335000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.845607780000000, 0.876835335000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.845607780000000, 0.123164665000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.845607780000000, 0.623164665000000, 0.516699180000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.518099820000000, 0.250000000000000, 0.176452460000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.518099820000000, 0.750000000000000, 0.176452460000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.981900180000000, 0.000000000000000, 0.823547540000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.981900180000000, 0.500000000000000, 0.823547540000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.634864010000000, 0.250000000000000, 0.742421940000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.634864010000000, 0.750000000000000, 0.742421940000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.865135990000000, 0.000000000000000, 0.257578060000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.865135990000000, 0.500000000000000, 0.257578060000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.738512420000000, 0.250000000000000, 0.294796720000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.738512420000000, 0.750000000000000, 0.294796720000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.761487580000000, 0.000000000000000, 0.705203280000000 ] mass: 1.007940 reduced_to: 67 - 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