# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db352333-3f08-4d48-97f1-fae5ac2d4245/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 TbLi4F8 / Pnma (62) / materials id 505089](https://mdr.nims.go.jp/datasets/eeb893c7-4957-434a-8d4d-030b03bfe9d7) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.914527390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.677325740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.680048700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.370097490000000, 0.939793060000000, 0.879345320000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.129902510000000, 0.060206940000000, 0.379345320000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.870097490000000, 0.560206940000000, 0.620654680000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.629902510000000, 0.439793060000000, 0.120654680000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.629902510000000, 0.060206940000000, 0.120654680000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.870097490000000, 0.939793060000000, 0.620654680000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.129902510000000, 0.439793060000000, 0.379345320000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.370097490000000, 0.560206940000000, 0.879345320000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.394853860000000, 0.921241710000000, 0.368746650000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.105146140000000, 0.078758290000000, 0.868746650000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.894853860000000, 0.578758290000000, 0.131253350000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.605146140000000, 0.421241710000000, 0.631253350000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.605146140000000, 0.078758290000000, 0.631253350000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.894853860000000, 0.921241710000000, 0.131253350000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.105146140000000, 0.421241710000000, 0.868746650000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.394853860000000, 0.578758290000000, 0.368746650000000 ] mass: 6.941000 - symbol: Tb # 17 coordinates: [ 0.134157040000000, 0.750000000000000, 0.636355440000000 ] mass: 158.925350 - symbol: Tb # 18 coordinates: [ 0.365842960000000, 0.250000000000000, 0.136355440000000 ] mass: 158.925350 - symbol: Tb # 19 coordinates: [ 0.634157040000000, 0.750000000000000, 0.863644560000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.865842960000000, 0.250000000000000, 0.363644560000000 ] mass: 158.925350 - symbol: F # 21 coordinates: [ 0.010764670000000, 0.889752320000000, 0.864060950000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.489235330000000, 0.110247680000000, 0.364060950000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.510764670000000, 0.610247680000000, 0.635939050000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.989235330000000, 0.389752320000000, 0.135939050000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.989235330000000, 0.110247680000000, 0.135939050000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.510764670000000, 0.889752320000000, 0.635939050000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.489235330000000, 0.389752320000000, 0.364060950000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.010764670000000, 0.610247680000000, 0.864060950000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.017720500000000, 0.885197090000000, 0.386920520000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.482279500000000, 0.114802910000000, 0.886920520000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.517720500000000, 0.614802910000000, 0.113079480000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.982279500000000, 0.385197090000000, 0.613079480000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.982279500000000, 0.114802910000000, 0.613079480000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.517720500000000, 0.885197090000000, 0.113079480000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.482279500000000, 0.385197090000000, 0.886920520000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.017720500000000, 0.614802910000000, 0.386920520000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.232417680000000, 0.529314770000000, 0.635132210000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.267582320000000, 0.470685230000000, 0.135132210000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.732417680000000, 0.970685230000000, 0.864867790000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.767582320000000, 0.029314770000000, 0.364867790000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.767582320000000, 0.470685230000000, 0.364867790000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.732417680000000, 0.529314770000000, 0.864867790000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.267582320000000, 0.029314770000000, 0.135132210000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.232417680000000, 0.970685230000000, 0.635132210000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.304671790000000, 0.750000000000000, 0.887931170000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.195328210000000, 0.250000000000000, 0.387931170000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.804671790000000, 0.750000000000000, 0.612068830000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.695328210000000, 0.250000000000000, 0.112068830000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.298919320000000, 0.750000000000000, 0.372777740000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.201080680000000, 0.250000000000000, 0.872777740000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.798919320000000, 0.750000000000000, 0.127222260000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.701080680000000, 0.250000000000000, 0.627222260000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.100862094647963, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103334332941448, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176054828543988 ] # c*unit_cell: lattice: - [ 9.914527390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.677325740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.680048700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.370097490000000, 0.939793060000000, 0.879345320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.129902510000000, 0.060206940000000, 0.379345320000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.870097490000000, 0.560206940000000, 0.620654680000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.629902510000000, 0.439793060000000, 0.120654680000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.629902510000000, 0.060206940000000, 0.120654680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.870097490000000, 0.939793060000000, 0.620654680000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.129902510000000, 0.439793060000000, 0.379345320000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.370097490000000, 0.560206940000000, 0.879345320000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.394853860000000, 0.921241710000000, 0.368746650000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.105146140000000, 0.078758290000000, 0.868746650000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.894853860000000, 0.578758290000000, 0.131253350000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.605146140000000, 0.421241710000000, 0.631253350000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.605146140000000, 0.078758290000000, 0.631253350000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.894853860000000, 0.921241710000000, 0.131253350000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.105146140000000, 0.421241710000000, 0.868746650000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.394853860000000, 0.578758290000000, 0.368746650000000 ] mass: 6.941000 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.134157040000000, 0.750000000000000, 0.636355440000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.365842960000000, 0.250000000000000, 0.136355440000000 ] mass: 158.925350 reduced_to: 18 - symbol: Tb # 19 coordinates: [ 0.634157040000000, 0.750000000000000, 0.863644560000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.865842960000000, 0.250000000000000, 0.363644560000000 ] mass: 158.925350 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.010764670000000, 0.889752320000000, 0.864060950000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.489235330000000, 0.110247680000000, 0.364060950000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.510764670000000, 0.610247680000000, 0.635939050000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.989235330000000, 0.389752320000000, 0.135939050000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.989235330000000, 0.110247680000000, 0.135939050000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.510764670000000, 0.889752320000000, 0.635939050000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.489235330000000, 0.389752320000000, 0.364060950000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.010764670000000, 0.610247680000000, 0.864060950000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.017720500000000, 0.885197090000000, 0.386920520000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.482279500000000, 0.114802910000000, 0.886920520000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.517720500000000, 0.614802910000000, 0.113079480000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.982279500000000, 0.385197090000000, 0.613079480000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.982279500000000, 0.114802910000000, 0.613079480000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.517720500000000, 0.885197090000000, 0.113079480000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.482279500000000, 0.385197090000000, 0.886920520000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.017720500000000, 0.614802910000000, 0.386920520000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.232417680000000, 0.529314770000000, 0.635132210000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.267582320000000, 0.470685230000000, 0.135132210000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.732417680000000, 0.970685230000000, 0.864867790000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.767582320000000, 0.029314770000000, 0.364867790000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.767582320000000, 0.470685230000000, 0.364867790000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.732417680000000, 0.529314770000000, 0.864867790000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.267582320000000, 0.029314770000000, 0.135132210000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.232417680000000, 0.970685230000000, 0.635132210000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.304671790000000, 0.750000000000000, 0.887931170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.195328210000000, 0.250000000000000, 0.387931170000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.804671790000000, 0.750000000000000, 0.612068830000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.695328210000000, 0.250000000000000, 0.112068830000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.298919320000000, 0.750000000000000, 0.372777740000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.201080680000000, 0.250000000000000, 0.872777740000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.798919320000000, 0.750000000000000, 0.127222260000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.701080680000000, 0.250000000000000, 0.627222260000000 ] mass: 18.998403 reduced_to: 52supercell: lattice: - [ 9.914527390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.677325740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.360097400000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.370097490000000, 0.939793060000000, 0.439672660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.370097490000000, 0.939793060000000, 0.939672660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.129902510000000, 0.060206940000000, 0.189672660000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.129902510000000, 0.060206940000000, 0.689672660000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.870097490000000, 0.560206940000000, 0.310327340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.870097490000000, 0.560206940000000, 0.810327340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.629902510000000, 0.439793060000000, 0.060327340000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.629902510000000, 0.439793060000000, 0.560327340000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.629902510000000, 0.060206940000000, 0.060327340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.629902510000000, 0.060206940000000, 0.560327340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.870097490000000, 0.939793060000000, 0.310327340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.870097490000000, 0.939793060000000, 0.810327340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.129902510000000, 0.439793060000000, 0.189672660000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.129902510000000, 0.439793060000000, 0.689672660000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.370097490000000, 0.560206940000000, 0.439672660000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.370097490000000, 0.560206940000000, 0.939672660000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.394853860000000, 0.921241710000000, 0.184373325000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.394853860000000, 0.921241710000000, 0.684373325000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.105146140000000, 0.078758290000000, 0.434373325000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.105146140000000, 0.078758290000000, 0.934373325000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.894853860000000, 0.578758290000000, 0.065626675000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.894853860000000, 0.578758290000000, 0.565626675000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.605146140000000, 0.421241710000000, 0.315626675000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.605146140000000, 0.421241710000000, 0.815626675000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.605146140000000, 0.078758290000000, 0.315626675000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.605146140000000, 0.078758290000000, 0.815626675000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.894853860000000, 0.921241710000000, 0.065626675000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.894853860000000, 0.921241710000000, 0.565626675000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.105146140000000, 0.421241710000000, 0.434373325000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.105146140000000, 0.421241710000000, 0.934373325000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.394853860000000, 0.578758290000000, 0.184373325000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.394853860000000, 0.578758290000000, 0.684373325000000 ] mass: 6.941000 reduced_to: 31 - symbol: Tb # 33 coordinates: [ 0.134157040000000, 0.750000000000000, 0.318177720000000 ] mass: 158.925350 reduced_to: 33 - symbol: Tb # 34 coordinates: [ 0.134157040000000, 0.750000000000000, 0.818177720000000 ] mass: 158.925350 reduced_to: 33 - symbol: Tb # 35 coordinates: [ 0.365842960000000, 0.250000000000000, 0.068177720000000 ] mass: 158.925350 reduced_to: 35 - symbol: Tb # 36 coordinates: [ 0.365842960000000, 0.250000000000000, 0.568177720000000 ] mass: 158.925350 reduced_to: 35 - symbol: Tb # 37 coordinates: [ 0.634157040000000, 0.750000000000000, 0.431822280000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 38 coordinates: [ 0.634157040000000, 0.750000000000000, 0.931822280000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 39 coordinates: [ 0.865842960000000, 0.250000000000000, 0.181822280000000 ] mass: 158.925350 reduced_to: 39 - symbol: Tb # 40 coordinates: [ 0.865842960000000, 0.250000000000000, 0.681822280000000 ] mass: 158.925350 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.010764670000000, 0.889752320000000, 0.432030475000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.010764670000000, 0.889752320000000, 0.932030475000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.489235330000000, 0.110247680000000, 0.182030475000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.489235330000000, 0.110247680000000, 0.682030475000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.510764670000000, 0.610247680000000, 0.317969525000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.510764670000000, 0.610247680000000, 0.817969525000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.989235330000000, 0.389752320000000, 0.067969525000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.989235330000000, 0.389752320000000, 0.567969525000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.989235330000000, 0.110247680000000, 0.067969525000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.989235330000000, 0.110247680000000, 0.567969525000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.510764670000000, 0.889752320000000, 0.317969525000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.510764670000000, 0.889752320000000, 0.817969525000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.489235330000000, 0.389752320000000, 0.182030475000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.489235330000000, 0.389752320000000, 0.682030475000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.010764670000000, 0.610247680000000, 0.432030475000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.010764670000000, 0.610247680000000, 0.932030475000000 ] mass: 18.998403 reduced_to: 55 - 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