# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/724411d8-0756-48d0-9a44-930175e2db27/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 Al3Pb5F19 / I4cm (108) / materials id 541732](https://mdr.nims.go.jp/datasets/ffc2fdae-4438-4a37-9d3d-5091658a9518) ## 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: "I4cm" number: 108 Hall_symbol: "I 4 -2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -7.038380085000000, 7.038380085000000, 3.725280165000000 ] # a - [ 7.038380085000000, -7.038380085000000, 3.725280165000000 ] # b - [ 7.038380085000000, 7.038380085000000, -3.725280165000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.258563110000000, 0.556098950000000, 0.850831320000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.407731790000000, 0.258563110000000, 0.702464160000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.556098950000000, 0.705267630000000, 0.297535840000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.705267630000000, 0.407731790000000, 0.149168680000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.907731790000000, 0.205267630000000, 0.149168680000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.056098950000000, 0.758563110000000, 0.850831320000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.205267630000000, 0.056098950000000, 0.297535840000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.758563110000000, 0.907731790000000, 0.702464160000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.368746160000000, 0.868746160000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.868746160000000, 0.368746160000000, 0.500000000000000 ] mass: 207.200000 - symbol: Al # 11 coordinates: [ 0.360572940000000, 0.860572940000000, 0.178090580000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.182482360000000, 0.360572940000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.860572940000000, 0.682482360000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.682482360000000, 0.182482360000000, 0.821909420000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.812200000000000, 0.812200000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.312200000000000, 0.312200000000000, 0.000000000000000 ] mass: 26.981539 - symbol: F # 17 coordinates: [ 0.418932020000000, 0.058910050000000, 0.135233390000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.283698630000000, 0.418932020000000, 0.360021970000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.058910050000000, 0.923676660000000, 0.639978030000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.923676660000000, 0.283698630000000, 0.864766610000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.783698630000000, 0.423676660000000, 0.864766610000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.558910050000000, 0.918932020000000, 0.135233390000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.423676660000000, 0.558910050000000, 0.639978030000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.918932020000000, 0.783698630000000, 0.360021970000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.295288370000000, 0.668939500000000, 0.240855710000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.054432660000000, 0.295288370000000, 0.626348870000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.668939500000000, 0.428083790000000, 0.373651130000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.428083790000000, 0.054432660000000, 0.759144290000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.554432660000000, 0.928083790000000, 0.759144290000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.168939500000000, 0.795288370000000, 0.240855710000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.928083790000000, 0.168939500000000, 0.373651130000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.795288370000000, 0.554432660000000, 0.626348870000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.540835980000000, 0.040835980000000, 0.344458200000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.196377780000000, 0.540835980000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.040835980000000, 0.696377780000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.696377780000000, 0.196377780000000, 0.655541800000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.193724970000000, 0.693724970000000, 0.009661780000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.184063190000000, 0.193724970000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.693724970000000, 0.684063190000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.684063190000000, 0.184063190000000, 0.990338220000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.566036650000000, 0.566036650000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.066036650000000, 0.066036650000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.435852090000000, 0.373605620000000, 0.169146690000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.266705400000000, 0.435852090000000, 0.062246470000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.373605620000000, 0.204458930000000, 0.937753530000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.204458930000000, 0.266705400000000, 0.830853310000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.766705400000000, 0.704458930000000, 0.830853310000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.873605620000000, 0.935852090000000, 0.169146690000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.704458930000000, 0.873605620000000, 0.937753530000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.935852090000000, 0.766705400000000, 0.062246470000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.109152990000000, 0.609152990000000, 0.732970360000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.376182630000000, 0.109152990000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.609152990000000, 0.876182630000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.876182630000000, 0.376182630000000, 0.267029640000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.071039073474532, 0.134218093097436 ] # a* - [ 0.071039073474532, 0.000000000000000, 0.134218093097436 ] # b* - [ 0.071039073474532, 0.071039073474532, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.076760170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.076760170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.450560330000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.074183580000000, 0.776647740000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.276647740000000, 0.425816420000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.723352260000000, 0.574183580000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.925816420000000, 0.223352260000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.723352260000000, 0.425816420000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.276647740000000, 0.574183580000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.074183580000000, 0.223352260000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.925816420000000, 0.776647740000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.868746160000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.368746160000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.574183580000000, 0.276647740000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.776647740000000, 0.925816420000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 13 coordinates: [ 0.223352260000000, 0.074183580000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 14 coordinates: [ 0.425816420000000, 0.723352260000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 15 coordinates: [ 0.223352260000000, 0.925816420000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 16 coordinates: [ 0.776647740000000, 0.074183580000000, 0.981915370000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 17 coordinates: [ 0.574183580000000, 0.723352260000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 18 coordinates: [ 0.425816420000000, 0.276647740000000, 0.481915370000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.368746160000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.868746160000000 ] mass: 207.200000 reduced_to: 10 - symbol: Al # 21 coordinates: [ 0.839045290000000, 0.339045290000000, 0.021527650000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.839045290000000, 0.660954710000000, 0.521527650000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.160954710000000, 0.339045290000000, 0.521527650000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.160954710000000, 0.660954710000000, 0.021527650000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.312200000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.812200000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.339045290000000, 0.839045290000000, 0.521527650000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 28 coordinates: [ 0.339045290000000, 0.160954710000000, 0.021527650000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 29 coordinates: [ 0.660954710000000, 0.839045290000000, 0.021527650000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 30 coordinates: [ 0.660954710000000, 0.160954710000000, 0.521527650000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812200000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312200000000000 ] mass: 26.981539 reduced_to: 26 - symbol: F # 33 coordinates: [ 0.887605710000000, 0.247627680000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.747627680000000, 0.612394290000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.252372320000000, 0.387605710000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.112394290000000, 0.752372320000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.252372320000000, 0.612394290000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.747627680000000, 0.387605710000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.887605710000000, 0.752372320000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.112394290000000, 0.247627680000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.807253420000000, 0.433602290000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.933602290000000, 0.692746580000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.066397710000000, 0.307253420000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.192746580000000, 0.566397710000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.066397710000000, 0.692746580000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.933602290000000, 0.307253420000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.807253420000000, 0.566397710000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.192746580000000, 0.433602290000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.922229100000000, 0.422229100000000, 0.118606880000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.922229100000000, 0.577770900000000, 0.618606880000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.077770900000000, 0.422229100000000, 0.618606880000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.077770900000000, 0.577770900000000, 0.118606880000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.754830890000000, 0.254830890000000, 0.938894080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.754830890000000, 0.745169110000000, 0.438894080000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.245169110000000, 0.254830890000000, 0.438894080000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.245169110000000, 0.745169110000000, 0.938894080000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.500000000000000, 0.500000000000000, 0.066036650000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.566036650000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.053450110000000, 0.115696580000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.615696580000000, 0.446549890000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.384303420000000, 0.553450110000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.946549890000000, 0.884303420000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.384303420000000, 0.446549890000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.615696580000000, 0.553450110000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.053450110000000, 0.884303420000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.946549890000000, 0.115696580000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.116485180000000, 0.616485180000000, 0.492667810000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.116485180000000, 0.383514820000000, 0.992667810000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.883514820000000, 0.616485180000000, 0.992667810000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.883514820000000, 0.383514820000000, 0.492667810000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.387605710000000, 0.747627680000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 72 coordinates: [ 0.247627680000000, 0.112394290000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 73 coordinates: [ 0.752372320000000, 0.887605710000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 74 coordinates: [ 0.612394290000000, 0.252372320000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 75 coordinates: [ 0.752372320000000, 0.112394290000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 76 coordinates: [ 0.247627680000000, 0.887605710000000, 0.671304340000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 77 coordinates: [ 0.387605710000000, 0.252372320000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 78 coordinates: [ 0.612394290000000, 0.747627680000000, 0.171304340000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 79 coordinates: [ 0.307253420000000, 0.933602290000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 80 coordinates: [ 0.433602290000000, 0.192746580000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 81 coordinates: [ 0.566397710000000, 0.807253420000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 82 coordinates: [ 0.692746580000000, 0.066397710000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 83 coordinates: [ 0.566397710000000, 0.192746580000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 84 coordinates: [ 0.433602290000000, 0.807253420000000, 0.361686080000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 85 coordinates: [ 0.307253420000000, 0.066397710000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 86 coordinates: [ 0.692746580000000, 0.933602290000000, 0.861686080000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 87 coordinates: [ 0.422229100000000, 0.922229100000000, 0.618606880000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 88 coordinates: [ 0.422229100000000, 0.077770900000000, 0.118606880000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 89 coordinates: [ 0.577770900000000, 0.922229100000000, 0.118606880000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 90 coordinates: [ 0.577770900000000, 0.077770900000000, 0.618606880000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 91 coordinates: [ 0.254830890000000, 0.754830890000000, 0.438894080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 92 coordinates: [ 0.254830890000000, 0.245169110000000, 0.938894080000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 93 coordinates: [ 0.745169110000000, 0.754830890000000, 0.938894080000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.745169110000000, 0.245169110000000, 0.438894080000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566036650000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.066036650000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 97 coordinates: [ 0.553450110000000, 0.615696580000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 98 coordinates: [ 0.115696580000000, 0.946549890000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 99 coordinates: [ 0.884303420000000, 0.053450110000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 100 coordinates: [ 0.446549890000000, 0.384303420000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 101 coordinates: [ 0.884303420000000, 0.946549890000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 102 coordinates: [ 0.115696580000000, 0.053450110000000, 0.820155510000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.553450110000000, 0.384303420000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 104 coordinates: [ 0.446549890000000, 0.615696580000000, 0.320155510000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 105 coordinates: [ 0.616485180000000, 0.116485180000000, 0.992667810000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 106 coordinates: [ 0.616485180000000, 0.883514820000000, 0.492667810000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 107 coordinates: [ 0.383514820000000, 0.116485180000000, 0.492667810000000 ] mass: 18.998403 reduced_to: 69 - 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