# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8afc0f1-5415-490f-90b7-a1f88ccefe14/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 Li3ScF6 / P-3c1 (165) / materials id 560890](https://mdr.nims.go.jp/datasets/15fb8ca8-3d1b-4f8b-a126-78b18c971dd8) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.731239400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.365619700000000, 7.561475120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.399657480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.341770570000000, 0.984694050000000, 0.034845560000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.695750680000000, 0.695750680000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.695750680000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.984694050000000, 0.341770570000000, 0.465154440000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.658229430000000, 0.015305950000000, 0.965154440000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.341770570000000, 0.357076520000000, 0.534845560000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.642923480000000, 0.984694050000000, 0.534845560000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.304249320000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.304249320000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.304249320000000, 0.304249320000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.015305950000000, 0.658229430000000, 0.534845560000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.357076520000000, 0.341770570000000, 0.965154440000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.015305950000000, 0.357076520000000, 0.034845560000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.658229430000000, 0.642923480000000, 0.465154440000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.984694050000000, 0.642923480000000, 0.965154440000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.642923480000000, 0.658229430000000, 0.034845560000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.695750680000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.357076520000000, 0.015305950000000, 0.465154440000000 ] mass: 6.941000 - symbol: Sc # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739794820000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.239794820000000 ] mass: 44.955912 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.760205180000000 ] mass: 44.955912 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260205180000000 ] mass: 44.955912 - symbol: F # 25 coordinates: [ 0.880607610000000, 0.109093870000000, 0.108982650000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.785399890000000, 0.230970350000000, 0.860549590000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.445570450000000, 0.214600110000000, 0.860549590000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.119392390000000, 0.228486260000000, 0.391017350000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.785399890000000, 0.554429550000000, 0.360549590000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.880607610000000, 0.771513740000000, 0.608982650000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.554429550000000, 0.785399890000000, 0.139450410000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.771513740000000, 0.880607610000000, 0.891017350000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.570874100000000, 0.460751460000000, 0.620628680000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.890906130000000, 0.771513740000000, 0.108982650000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.109093870000000, 0.880607610000000, 0.391017350000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.769029650000000, 0.554429550000000, 0.860549590000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.539248540000000, 0.429125900000000, 0.120628680000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.214600110000000, 0.445570450000000, 0.639450410000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.889877360000000, 0.429125900000000, 0.620628680000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.109093870000000, 0.228486260000000, 0.891017350000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.771513740000000, 0.890906130000000, 0.391017350000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.445570450000000, 0.230970350000000, 0.360549590000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.228486260000000, 0.109093870000000, 0.608982650000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.429125900000000, 0.539248540000000, 0.379371320000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.228486260000000, 0.119392390000000, 0.108982650000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.119392390000000, 0.890906130000000, 0.891017350000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.460751460000000, 0.570874100000000, 0.879371320000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.889877360000000, 0.460751460000000, 0.120628680000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.769029650000000, 0.214600110000000, 0.360549590000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.230970350000000, 0.785399890000000, 0.639450410000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.110122640000000, 0.539248540000000, 0.879371320000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.230970350000000, 0.445570450000000, 0.139450410000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.214600110000000, 0.769029650000000, 0.139450410000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.110122640000000, 0.570874100000000, 0.379371320000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.890906130000000, 0.119392390000000, 0.608982650000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.570874100000000, 0.110122640000000, 0.120628680000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.539248540000000, 0.110122640000000, 0.620628680000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.460751460000000, 0.889877360000000, 0.379371320000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.429125900000000, 0.889877360000000, 0.879371320000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.554429550000000, 0.769029650000000, 0.639450410000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.114531277197599, 0.066124663781212, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132249327562424, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106386855279327 ] # c*unit_cell: lattice: - [ 8.731239400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.365619700000000, 7.561475120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.399657480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.341770570000000, 0.984694050000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.695750680000000, 0.695750680000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.695750680000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.984694050000000, 0.341770570000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.658229430000000, 0.015305950000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.341770570000000, 0.357076520000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.642923480000000, 0.984694050000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.304249320000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.304249320000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.304249320000000, 0.304249320000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.015305950000000, 0.658229430000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.357076520000000, 0.341770570000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.015305950000000, 0.357076520000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.658229430000000, 0.642923480000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.984694050000000, 0.642923480000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.642923480000000, 0.658229430000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.695750680000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.357076520000000, 0.015305950000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 18 - symbol: Sc # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739794820000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.239794820000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.760205180000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 23 - symbol: Sc # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260205180000000 ] mass: 44.955912 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.880607610000000, 0.109093870000000, 0.108982650000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.785399890000000, 0.230970350000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.445570450000000, 0.214600110000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.119392390000000, 0.228486260000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.785399890000000, 0.554429550000000, 0.360549590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.880607610000000, 0.771513740000000, 0.608982650000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.554429550000000, 0.785399890000000, 0.139450410000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.771513740000000, 0.880607610000000, 0.891017350000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.570874100000000, 0.460751460000000, 0.620628680000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.890906130000000, 0.771513740000000, 0.108982650000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.109093870000000, 0.880607610000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.769029650000000, 0.554429550000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.539248540000000, 0.429125900000000, 0.120628680000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.214600110000000, 0.445570450000000, 0.639450410000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.889877360000000, 0.429125900000000, 0.620628680000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.109093870000000, 0.228486260000000, 0.891017350000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.771513740000000, 0.890906130000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.445570450000000, 0.230970350000000, 0.360549590000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.228486260000000, 0.109093870000000, 0.608982650000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.429125900000000, 0.539248540000000, 0.379371320000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.228486260000000, 0.119392390000000, 0.108982650000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.119392390000000, 0.890906130000000, 0.891017350000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.460751460000000, 0.570874100000000, 0.879371320000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.889877360000000, 0.460751460000000, 0.120628680000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.769029650000000, 0.214600110000000, 0.360549590000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.230970350000000, 0.785399890000000, 0.639450410000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.110122640000000, 0.539248540000000, 0.879371320000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.230970350000000, 0.445570450000000, 0.139450410000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.214600110000000, 0.769029650000000, 0.139450410000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.110122640000000, 0.570874100000000, 0.379371320000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.890906130000000, 0.119392390000000, 0.608982650000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.570874100000000, 0.110122640000000, 0.120628680000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.539248540000000, 0.110122640000000, 0.620628680000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.460751460000000, 0.889877360000000, 0.379371320000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.429125900000000, 0.889877360000000, 0.879371320000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.554429550000000, 0.769029650000000, 0.639450410000000 ] mass: 18.998403 reduced_to: 60supercell: lattice: - [ 8.731239400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.365619700000000, 7.561475120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.399657480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.341770570000000, 0.984694050000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.695750680000000, 0.695750680000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.695750680000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.984694050000000, 0.341770570000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.658229430000000, 0.015305950000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.341770570000000, 0.357076520000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.642923480000000, 0.984694050000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.304249320000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.304249320000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.304249320000000, 0.304249320000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.015305950000000, 0.658229430000000, 0.534845560000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.357076520000000, 0.341770570000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.015305950000000, 0.357076520000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.658229430000000, 0.642923480000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.984694050000000, 0.642923480000000, 0.965154440000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.642923480000000, 0.658229430000000, 0.034845560000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.695750680000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.357076520000000, 0.015305950000000, 0.465154440000000 ] mass: 6.941000 reduced_to: 18 - symbol: Sc # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739794820000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.239794820000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.760205180000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 23 - symbol: Sc # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260205180000000 ] mass: 44.955912 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.880607610000000, 0.109093870000000, 0.108982650000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.785399890000000, 0.230970350000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.445570450000000, 0.214600110000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.119392390000000, 0.228486260000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.785399890000000, 0.554429550000000, 0.360549590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.880607610000000, 0.771513740000000, 0.608982650000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.554429550000000, 0.785399890000000, 0.139450410000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.771513740000000, 0.880607610000000, 0.891017350000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.570874100000000, 0.460751460000000, 0.620628680000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.890906130000000, 0.771513740000000, 0.108982650000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.109093870000000, 0.880607610000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.769029650000000, 0.554429550000000, 0.860549590000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.539248540000000, 0.429125900000000, 0.120628680000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.214600110000000, 0.445570450000000, 0.639450410000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.889877360000000, 0.429125900000000, 0.620628680000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.109093870000000, 0.228486260000000, 0.891017350000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.771513740000000, 0.890906130000000, 0.391017350000000 ] mass: 18.998403 reduced_to: 41 - 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