# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2242e1d-f49f-45c0-adec-192adcbadb3a/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 Cs4NaHf3H2F19 / P2_1/m (11) / materials id 562542](https://mdr.nims.go.jp/datasets/2a74d7f0-d90c-4095-b389-83b896a42469) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.434755800000000, 0.000000000000000, 0.057237290000000 ] # a - [ 0.000000000000000, 6.853986400000000, 0.000000000000000 ] # b - [ -4.613958290000000, 0.000000000000000, 12.268890740000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.648684210000000, 0.750000000000000, 0.424442750000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.524773550000000, 0.250000000000000, 0.928495520000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.351315790000000, 0.250000000000000, 0.575557250000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.965529080000000, 0.250000000000000, 0.584246200000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.034470920000000, 0.750000000000000, 0.415753800000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.475226450000000, 0.750000000000000, 0.071504480000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.858416930000000, 0.750000000000000, 0.076822730000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.141583070000000, 0.250000000000000, 0.923177270000000 ] mass: 132.905452 - symbol: Na # 9 coordinates: [ 0.265181980000000, 0.750000000000000, 0.250626660000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.734818020000000, 0.250000000000000, 0.749373340000000 ] mass: 22.989769 - symbol: Hf # 11 coordinates: [ 0.082042090000000, 0.250000000000000, 0.243455270000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.405371060000000, 0.250000000000000, 0.254371570000000 ] mass: 178.490000 - symbol: Hf # 13 coordinates: [ 0.917957910000000, 0.750000000000000, 0.756544730000000 ] mass: 178.490000 - symbol: Hf # 14 coordinates: [ 0.769709300000000, 0.250000000000000, 0.251693560000000 ] mass: 178.490000 - symbol: Hf # 15 coordinates: [ 0.594628940000000, 0.750000000000000, 0.745628430000000 ] mass: 178.490000 - symbol: Hf # 16 coordinates: [ 0.230290700000000, 0.750000000000000, 0.748306440000000 ] mass: 178.490000 - symbol: H # 17 coordinates: [ 0.616871680000000, 0.250000000000000, 0.498289710000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.130602340000000, 0.750000000000000, 0.999332300000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.383128320000000, 0.750000000000000, 0.501710290000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.869397660000000, 0.250000000000000, 0.000667700000000 ] mass: 1.007940 - symbol: F # 21 coordinates: [ 0.804974180000000, 0.053299080000000, 0.372208530000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.720807170000000, 0.750000000000000, 0.658678320000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.279192830000000, 0.250000000000000, 0.341321680000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.494408820000000, 0.750000000000000, 0.578834710000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.018413060000000, 0.750000000000000, 0.921994380000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.418475850000000, 0.961489910000000, 0.261108310000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.302047080000000, 0.750000000000000, 0.436627470000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.783037750000000, 0.750000000000000, 0.844600680000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.785218200000000, 0.250000000000000, 0.939670190000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.877731700000000, 0.031338390000000, 0.761063160000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.320918630000000, 0.551926500000000, 0.861262470000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.216962250000000, 0.250000000000000, 0.155399320000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.915096340000000, 0.418999440000000, 0.232402900000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.679081370000000, 0.051926500000000, 0.138737530000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.122268300000000, 0.968661610000000, 0.238936840000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.697952920000000, 0.250000000000000, 0.563372530000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.877731700000000, 0.468661610000000, 0.761063160000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.320918630000000, 0.948073500000000, 0.861262470000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.404680890000000, 0.750000000000000, 0.726435070000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.195025820000000, 0.553299080000000, 0.627791470000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.084903660000000, 0.918999440000000, 0.767597100000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.086668100000000, 0.250000000000000, 0.396472700000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.505591180000000, 0.250000000000000, 0.421165290000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.418475850000000, 0.538510090000000, 0.261108310000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.804974180000000, 0.446700920000000, 0.372208530000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.581524150000000, 0.038510090000000, 0.738891690000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.915096340000000, 0.081000560000000, 0.232402900000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.981586940000000, 0.250000000000000, 0.078005620000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.195025820000000, 0.946700920000000, 0.627791470000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.581524150000000, 0.461489910000000, 0.738891690000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.214781800000000, 0.750000000000000, 0.060329810000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.122268300000000, 0.531338390000000, 0.238936840000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.084903660000000, 0.581000560000000, 0.767597100000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.595803690000000, 0.750000000000000, 0.897825240000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.679081370000000, 0.448073500000000, 0.138737530000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.595319110000000, 0.250000000000000, 0.273564930000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.404196310000000, 0.250000000000000, 0.102174760000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.913331900000000, 0.750000000000000, 0.603527300000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.087288361641235, 0.000000000000000, 0.032826509612807 ] # a* - [ 0.000000000000000, 0.145900493762287, 0.000000000000000 ] # b* - [ -0.000407220943993, 0.000000000000000, 0.081353817610866 ] # c*unit_cell: lattice: - [ 11.434755800000000, 0.000000000000000, 0.057237290000000 ] # a - [ 0.000000000000000, 6.853986400000000, 0.000000000000000 ] # b - [ -4.613958290000000, 0.000000000000000, 12.268890740000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.648684210000000, 0.750000000000000, 0.424442750000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.524773550000000, 0.250000000000000, 0.928495520000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.351315790000000, 0.250000000000000, 0.575557250000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.965529080000000, 0.250000000000000, 0.584246200000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.034470920000000, 0.750000000000000, 0.415753800000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.475226450000000, 0.750000000000000, 0.071504480000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.858416930000000, 0.750000000000000, 0.076822730000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.141583070000000, 0.250000000000000, 0.923177270000000 ] mass: 132.905452 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.265181980000000, 0.750000000000000, 0.250626660000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.734818020000000, 0.250000000000000, 0.749373340000000 ] mass: 22.989769 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.082042090000000, 0.250000000000000, 0.243455270000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 12 coordinates: [ 0.405371060000000, 0.250000000000000, 0.254371570000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 13 coordinates: [ 0.917957910000000, 0.750000000000000, 0.756544730000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.769709300000000, 0.250000000000000, 0.251693560000000 ] mass: 178.490000 reduced_to: 14 - symbol: Hf # 15 coordinates: [ 0.594628940000000, 0.750000000000000, 0.745628430000000 ] mass: 178.490000 reduced_to: 15 - symbol: Hf # 16 coordinates: [ 0.230290700000000, 0.750000000000000, 0.748306440000000 ] mass: 178.490000 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.616871680000000, 0.250000000000000, 0.498289710000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.130602340000000, 0.750000000000000, 0.999332300000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.383128320000000, 0.750000000000000, 0.501710290000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.869397660000000, 0.250000000000000, 0.000667700000000 ] mass: 1.007940 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.804974180000000, 0.053299080000000, 0.372208530000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.720807170000000, 0.750000000000000, 0.658678320000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.279192830000000, 0.250000000000000, 0.341321680000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.494408820000000, 0.750000000000000, 0.578834710000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.018413060000000, 0.750000000000000, 0.921994380000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.418475850000000, 0.961489910000000, 0.261108310000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.302047080000000, 0.750000000000000, 0.436627470000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.783037750000000, 0.750000000000000, 0.844600680000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.785218200000000, 0.250000000000000, 0.939670190000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.877731700000000, 0.031338390000000, 0.761063160000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.320918630000000, 0.551926500000000, 0.861262470000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.216962250000000, 0.250000000000000, 0.155399320000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.915096340000000, 0.418999440000000, 0.232402900000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.679081370000000, 0.051926500000000, 0.138737530000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.122268300000000, 0.968661610000000, 0.238936840000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.697952920000000, 0.250000000000000, 0.563372530000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.877731700000000, 0.468661610000000, 0.761063160000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.320918630000000, 0.948073500000000, 0.861262470000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.404680890000000, 0.750000000000000, 0.726435070000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.195025820000000, 0.553299080000000, 0.627791470000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.084903660000000, 0.918999440000000, 0.767597100000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.086668100000000, 0.250000000000000, 0.396472700000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.505591180000000, 0.250000000000000, 0.421165290000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.418475850000000, 0.538510090000000, 0.261108310000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.804974180000000, 0.446700920000000, 0.372208530000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.581524150000000, 0.038510090000000, 0.738891690000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.915096340000000, 0.081000560000000, 0.232402900000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.981586940000000, 0.250000000000000, 0.078005620000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.195025820000000, 0.946700920000000, 0.627791470000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.581524150000000, 0.461489910000000, 0.738891690000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.214781800000000, 0.750000000000000, 0.060329810000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.122268300000000, 0.531338390000000, 0.238936840000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.084903660000000, 0.581000560000000, 0.767597100000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.595803690000000, 0.750000000000000, 0.897825240000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.679081370000000, 0.448073500000000, 0.138737530000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.595319110000000, 0.250000000000000, 0.273564930000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.404196310000000, 0.250000000000000, 0.102174760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.913331900000000, 0.750000000000000, 0.603527300000000 ] mass: 18.998403 reduced_to: 58supercell: lattice: - [ 11.434755800000000, 0.000000000000000, 0.057237290000000 ] # a - [ 0.000000000000000, 13.707972800000000, 0.000000000000000 ] # b - [ -4.613958290000000, 0.000000000000000, 12.268890740000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.648684210000000, 0.375000000000000, 0.424442750000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.648684210000000, 0.875000000000000, 0.424442750000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.524773550000000, 0.125000000000000, 0.928495520000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.524773550000000, 0.625000000000000, 0.928495520000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.351315790000000, 0.125000000000000, 0.575557250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.351315790000000, 0.625000000000000, 0.575557250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.965529080000000, 0.125000000000000, 0.584246200000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.965529080000000, 0.625000000000000, 0.584246200000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.034470920000000, 0.375000000000000, 0.415753800000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.034470920000000, 0.875000000000000, 0.415753800000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.475226450000000, 0.375000000000000, 0.071504480000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.475226450000000, 0.875000000000000, 0.071504480000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.858416930000000, 0.375000000000000, 0.076822730000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.858416930000000, 0.875000000000000, 0.076822730000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.141583070000000, 0.125000000000000, 0.923177270000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.141583070000000, 0.625000000000000, 0.923177270000000 ] mass: 132.905452 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.265181980000000, 0.375000000000000, 0.250626660000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.265181980000000, 0.875000000000000, 0.250626660000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.734818020000000, 0.125000000000000, 0.749373340000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.734818020000000, 0.625000000000000, 0.749373340000000 ] mass: 22.989769 reduced_to: 19 - symbol: Hf # 21 coordinates: [ 0.082042090000000, 0.125000000000000, 0.243455270000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 22 coordinates: [ 0.082042090000000, 0.625000000000000, 0.243455270000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 23 coordinates: [ 0.405371060000000, 0.125000000000000, 0.254371570000000 ] mass: 178.490000 reduced_to: 23 - symbol: Hf # 24 coordinates: [ 0.405371060000000, 0.625000000000000, 0.254371570000000 ] mass: 178.490000 reduced_to: 23 - symbol: Hf # 25 coordinates: [ 0.917957910000000, 0.375000000000000, 0.756544730000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.917957910000000, 0.875000000000000, 0.756544730000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.769709300000000, 0.125000000000000, 0.251693560000000 ] mass: 178.490000 reduced_to: 27 - symbol: Hf # 28 coordinates: [ 0.769709300000000, 0.625000000000000, 0.251693560000000 ] mass: 178.490000 reduced_to: 27 - symbol: Hf # 29 coordinates: [ 0.594628940000000, 0.375000000000000, 0.745628430000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 30 coordinates: [ 0.594628940000000, 0.875000000000000, 0.745628430000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 31 coordinates: [ 0.230290700000000, 0.375000000000000, 0.748306440000000 ] mass: 178.490000 reduced_to: 31 - symbol: Hf # 32 coordinates: [ 0.230290700000000, 0.875000000000000, 0.748306440000000 ] mass: 178.490000 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.616871680000000, 0.125000000000000, 0.498289710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.616871680000000, 0.625000000000000, 0.498289710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.130602340000000, 0.375000000000000, 0.999332300000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.130602340000000, 0.875000000000000, 0.999332300000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.383128320000000, 0.375000000000000, 0.501710290000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.383128320000000, 0.875000000000000, 0.501710290000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.869397660000000, 0.125000000000000, 0.000667700000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.869397660000000, 0.625000000000000, 0.000667700000000 ] mass: 1.007940 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.804974180000000, 0.026649540000000, 0.372208530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.804974180000000, 0.526649540000000, 0.372208530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.720807170000000, 0.375000000000000, 0.658678320000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.720807170000000, 0.875000000000000, 0.658678320000000 ] mass: 18.998403 reduced_to: 43 - 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