# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3fa52a8-10fc-43eb-86c4-9d5086334b4d/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 CdB2F8 / Pbca (61) / materials id 557364](https://mdr.nims.go.jp/datasets/28651bd2-00eb-4d2c-91c0-b325c54d28aa) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.717241169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.217688369999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.141646860000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.780783470000000, 0.602888050000000, 0.532534100000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.219216530000000, 0.102888050000000, 0.967465900000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.719216530000000, 0.397111950000000, 0.032534100000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.280783470000000, 0.897111950000000, 0.467465900000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.219216530000000, 0.397111950000000, 0.467465900000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.280783470000000, 0.602888050000000, 0.967465900000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.719216530000000, 0.102888050000000, 0.532534100000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.780783470000000, 0.897111950000000, 0.032534100000000 ] mass: 112.411000 - symbol: B # 9 coordinates: [ 0.996930860000000, 0.940891560000000, 0.723654680000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.186916970000000, 0.657267080000000, 0.606506240000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.813083030000000, 0.342732920000000, 0.393493760000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.186916970000000, 0.842732920000000, 0.106506240000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.003069140000000, 0.059108440000000, 0.276345320000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.686916970000000, 0.657267080000000, 0.893493760000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.496930860000000, 0.559108440000000, 0.276345320000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.686916970000000, 0.842732920000000, 0.393493760000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.503069140000000, 0.440891560000000, 0.723654680000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.313083030000000, 0.342732920000000, 0.106506240000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.313083030000000, 0.157267080000000, 0.606506240000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.813083030000000, 0.157267080000000, 0.893493760000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.003069140000000, 0.440891560000000, 0.776345320000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.496930860000000, 0.940891560000000, 0.776345320000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.996930860000000, 0.559108440000000, 0.223654680000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.503069140000000, 0.059108440000000, 0.223654680000000 ] mass: 10.811000 - symbol: F # 25 coordinates: [ 0.973394940000000, 0.337223920000000, 0.413134160000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.260336500000000, 0.724386210000000, 0.509345280000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.426295660000000, 0.378323380000000, 0.622439510000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.926376940000000, 0.021407680000000, 0.649470630000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.739253610000000, 0.942005400000000, 0.420314440000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.473394940000000, 0.162776080000000, 0.586865840000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.760336500000000, 0.724386210000000, 0.990654720000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.073704340000000, 0.878323380000000, 0.622439510000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.388354220000000, 0.882141340000000, 0.699671690000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.260746390000000, 0.442005400000000, 0.079685560000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.739663500000000, 0.275613790000000, 0.490654720000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.739663500000000, 0.224386210000000, 0.990654720000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.111645780000000, 0.117858660000000, 0.199671690000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.573623060000000, 0.521407680000000, 0.649470630000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.274519310000000, 0.315441130000000, 0.251423850000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.073623060000000, 0.521407680000000, 0.850529370000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.396729400000000, 0.479698520000000, 0.826254150000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.426376940000000, 0.021407680000000, 0.850529370000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.973394940000000, 0.162776080000000, 0.913134160000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.725480690000000, 0.815441130000000, 0.248576150000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.926376940000000, 0.478592320000000, 0.149470630000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.896729400000000, 0.020301480000000, 0.173745850000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.274519310000000, 0.184558870000000, 0.751423850000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.473394940000000, 0.337223920000000, 0.086865840000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.888354220000000, 0.617858660000000, 0.300328310000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.225480690000000, 0.815441130000000, 0.251423850000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.239253610000000, 0.557994600000000, 0.579685560000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.426295660000000, 0.121676620000000, 0.122439510000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.526605060000000, 0.837223920000000, 0.413134160000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.739253610000000, 0.557994600000000, 0.920314440000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.774519310000000, 0.315441130000000, 0.248576150000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.111645780000000, 0.382141340000000, 0.699671690000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.611645780000000, 0.382141340000000, 0.800328310000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.026605060000000, 0.837223920000000, 0.086865840000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.760746390000000, 0.442005400000000, 0.420314440000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.073704340000000, 0.621676620000000, 0.122439510000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.896729400000000, 0.479698520000000, 0.673745850000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.239253610000000, 0.942005400000000, 0.079685560000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.239663500000000, 0.275613790000000, 0.009345280000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.573704340000000, 0.878323380000000, 0.877560490000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.073623060000000, 0.978592320000000, 0.350529370000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.573704340000000, 0.621676620000000, 0.377560490000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.260746390000000, 0.057994600000000, 0.579685560000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.103270600000000, 0.520301480000000, 0.326254150000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.611645780000000, 0.117858660000000, 0.300328310000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.888354220000000, 0.882141340000000, 0.800328310000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.388354220000000, 0.617858660000000, 0.199671690000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.225480690000000, 0.684558870000000, 0.751423850000000 ] mass: 18.998403 - symbol: F # 73 coordinates: [ 0.603270600000000, 0.979698520000000, 0.673745850000000 ] mass: 18.998403 - symbol: F # 74 coordinates: [ 0.603270600000000, 0.520301480000000, 0.173745850000000 ] mass: 18.998403 - symbol: F # 75 coordinates: [ 0.926295660000000, 0.121676620000000, 0.377560490000000 ] mass: 18.998403 - symbol: F # 76 coordinates: [ 0.103270600000000, 0.979698520000000, 0.826254150000000 ] mass: 18.998403 - symbol: F # 77 coordinates: [ 0.926295660000000, 0.378323380000000, 0.877560490000000 ] mass: 18.998403 - symbol: F # 78 coordinates: [ 0.426376940000000, 0.478592320000000, 0.350529370000000 ] mass: 18.998403 - symbol: F # 79 coordinates: [ 0.725480690000000, 0.684558870000000, 0.748576150000000 ] mass: 18.998403 - symbol: F # 80 coordinates: [ 0.239663500000000, 0.224386210000000, 0.509345280000000 ] mass: 18.998403 - symbol: F # 81 coordinates: [ 0.260336500000000, 0.775613790000000, 0.009345280000000 ] mass: 18.998403 - symbol: F # 82 coordinates: [ 0.573623060000000, 0.978592320000000, 0.149470630000000 ] mass: 18.998403 - symbol: F # 83 coordinates: [ 0.396729400000000, 0.020301480000000, 0.326254150000000 ] mass: 18.998403 - symbol: F # 84 coordinates: [ 0.526605060000000, 0.662776080000000, 0.913134160000000 ] mass: 18.998403 - symbol: F # 85 coordinates: [ 0.760746390000000, 0.057994600000000, 0.920314440000000 ] mass: 18.998403 - symbol: F # 86 coordinates: [ 0.774519310000000, 0.184558870000000, 0.748576150000000 ] mass: 18.998403 - symbol: F # 87 coordinates: [ 0.026605060000000, 0.662776080000000, 0.586865840000000 ] mass: 18.998403 - symbol: F # 88 coordinates: [ 0.760336500000000, 0.775613790000000, 0.490654720000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.114715192627853, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.075656194336499, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109389480398284 ] # c*unit_cell: lattice: - [ 8.717241169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.217688369999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.141646860000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.780783470000000, 0.602888050000000, 0.532534100000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.219216530000000, 0.102888050000000, 0.967465900000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.719216530000000, 0.397111950000000, 0.032534100000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.280783470000000, 0.897111950000000, 0.467465900000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.219216530000000, 0.397111950000000, 0.467465900000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.280783470000000, 0.602888050000000, 0.967465900000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.719216530000000, 0.102888050000000, 0.532534100000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.780783470000000, 0.897111950000000, 0.032534100000000 ] mass: 112.411000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.996930860000000, 0.940891560000000, 0.723654680000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.186916970000000, 0.657267080000000, 0.606506240000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.813083030000000, 0.342732920000000, 0.393493760000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.186916970000000, 0.842732920000000, 0.106506240000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.003069140000000, 0.059108440000000, 0.276345320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.686916970000000, 0.657267080000000, 0.893493760000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.496930860000000, 0.559108440000000, 0.276345320000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.686916970000000, 0.842732920000000, 0.393493760000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.503069140000000, 0.440891560000000, 0.723654680000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.313083030000000, 0.342732920000000, 0.106506240000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.313083030000000, 0.157267080000000, 0.606506240000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.813083030000000, 0.157267080000000, 0.893493760000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.003069140000000, 0.440891560000000, 0.776345320000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.496930860000000, 0.940891560000000, 0.776345320000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.996930860000000, 0.559108440000000, 0.223654680000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.503069140000000, 0.059108440000000, 0.223654680000000 ] mass: 10.811000 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.973394940000000, 0.337223920000000, 0.413134160000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.260336500000000, 0.724386210000000, 0.509345280000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.426295660000000, 0.378323380000000, 0.622439510000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.926376940000000, 0.021407680000000, 0.649470630000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.739253610000000, 0.942005400000000, 0.420314440000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.473394940000000, 0.162776080000000, 0.586865840000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.760336500000000, 0.724386210000000, 0.990654720000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.073704340000000, 0.878323380000000, 0.622439510000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.388354220000000, 0.882141340000000, 0.699671690000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.260746390000000, 0.442005400000000, 0.079685560000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.739663500000000, 0.275613790000000, 0.490654720000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.739663500000000, 0.224386210000000, 0.990654720000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.111645780000000, 0.117858660000000, 0.199671690000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.573623060000000, 0.521407680000000, 0.649470630000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.274519310000000, 0.315441130000000, 0.251423850000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.073623060000000, 0.521407680000000, 0.850529370000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.396729400000000, 0.479698520000000, 0.826254150000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.426376940000000, 0.021407680000000, 0.850529370000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.973394940000000, 0.162776080000000, 0.913134160000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.725480690000000, 0.815441130000000, 0.248576150000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.926376940000000, 0.478592320000000, 0.149470630000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.896729400000000, 0.020301480000000, 0.173745850000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.274519310000000, 0.184558870000000, 0.751423850000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.473394940000000, 0.337223920000000, 0.086865840000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.888354220000000, 0.617858660000000, 0.300328310000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.225480690000000, 0.815441130000000, 0.251423850000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.239253610000000, 0.557994600000000, 0.579685560000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.426295660000000, 0.121676620000000, 0.122439510000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.526605060000000, 0.837223920000000, 0.413134160000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.739253610000000, 0.557994600000000, 0.920314440000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.774519310000000, 0.315441130000000, 0.248576150000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.111645780000000, 0.382141340000000, 0.699671690000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.611645780000000, 0.382141340000000, 0.800328310000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.026605060000000, 0.837223920000000, 0.086865840000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.760746390000000, 0.442005400000000, 0.420314440000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.073704340000000, 0.621676620000000, 0.122439510000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.896729400000000, 0.479698520000000, 0.673745850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.239253610000000, 0.942005400000000, 0.079685560000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.239663500000000, 0.275613790000000, 0.009345280000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.573704340000000, 0.878323380000000, 0.877560490000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.073623060000000, 0.978592320000000, 0.350529370000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.573704340000000, 0.621676620000000, 0.377560490000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.260746390000000, 0.057994600000000, 0.579685560000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.103270600000000, 0.520301480000000, 0.326254150000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.611645780000000, 0.117858660000000, 0.300328310000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.888354220000000, 0.882141340000000, 0.800328310000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.388354220000000, 0.617858660000000, 0.199671690000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.225480690000000, 0.684558870000000, 0.751423850000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.603270600000000, 0.979698520000000, 0.673745850000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.603270600000000, 0.520301480000000, 0.173745850000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.926295660000000, 0.121676620000000, 0.377560490000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.103270600000000, 0.979698520000000, 0.826254150000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.926295660000000, 0.378323380000000, 0.877560490000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.426376940000000, 0.478592320000000, 0.350529370000000 ] mass: 18.998403 reduced_to: 78 - 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