# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea59c97b-0787-4d14-bee9-3425b002af67/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 / I4/m (87) / materials id 558775](https://mdr.nims.go.jp/datasets/9ede51b4-b9bf-4154-9882-81f33b1d85bf) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"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: - [ -7.094356745000000, 7.094356745000000, 3.607407110000000 ] # a - [ 7.094356745000000, -7.094356745000000, 3.607407110000000 ] # b - [ 7.094356745000000, 7.094356745000000, -3.607407110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.752467010000000, 0.752467010000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.247532990000000, 0.247532990000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.158773620000000, 0.677334140000000, 0.836107760000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.841226380000000, 0.322665860000000, 0.163892240000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.677334140000000, 0.841226380000000, 0.518560520000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.322665860000000, 0.158773620000000, 0.481439480000000 ] mass: 26.981539 - symbol: Pb # 7 coordinates: [ 0.757133580000000, 0.077329000000000, 0.834462580000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.242866420000000, 0.922671000000000, 0.165537420000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.281414460000000, 0.443856480000000, 0.725270940000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.718585540000000, 0.556143520000000, 0.274729060000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.077329000000000, 0.242866420000000, 0.320195420000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.556143520000000, 0.281414460000000, 0.837557980000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.922671000000000, 0.757133580000000, 0.679804580000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.443856480000000, 0.718585540000000, 0.162442020000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: F # 17 coordinates: [ 0.931959260000000, 0.579145690000000, 0.857510390000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.045980210000000, 0.613381990000000, 0.659362200000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.254358750000000, 0.265776170000000, 0.520134920000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.613381990000000, 0.954019790000000, 0.567401780000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.068040740000000, 0.420854310000000, 0.142489610000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.862343060000000, 0.695667640000000, 0.067291080000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.420854310000000, 0.278364700000000, 0.352813570000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.745641250000000, 0.734223830000000, 0.479865080000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.137656940000000, 0.304332360000000, 0.932708920000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.204948020000000, 0.137656940000000, 0.833324580000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.424268390000000, 0.879551680000000, 0.303820070000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.973958980000000, 0.580305510000000, 0.207030550000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.575731610000000, 0.120448320000000, 0.696179930000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.626725040000000, 0.233071570000000, 0.207030550000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.795051980000000, 0.862343060000000, 0.166675420000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.925551130000000, 0.068040740000000, 0.647186430000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.879551680000000, 0.575731610000000, 0.455283290000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.766928430000000, 0.973958980000000, 0.393653470000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.120448320000000, 0.424268390000000, 0.544716710000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.233071570000000, 0.026041020000000, 0.606346530000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.074448870000000, 0.931959260000000, 0.352813570000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.371623440000000, 0.204948020000000, 0.067291080000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.734223830000000, 0.254358750000000, 0.988582580000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.373274960000000, 0.766928430000000, 0.792969450000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.278364700000000, 0.925551130000000, 0.857510390000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.265776170000000, 0.745641250000000, 0.011417420000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.954019790000000, 0.386618010000000, 0.340637800000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.026041020000000, 0.419694490000000, 0.792969450000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.721635300000000, 0.074448870000000, 0.142489610000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.628376560000000, 0.795051980000000, 0.932708920000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.419694490000000, 0.626725040000000, 0.393653470000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.386618010000000, 0.045980210000000, 0.432598220000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.304332360000000, 0.371623440000000, 0.166675420000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.579145690000000, 0.721635300000000, 0.647186430000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.580305510000000, 0.373274960000000, 0.606346530000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.695667640000000, 0.628376560000000, 0.833324580000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.070478553302580, 0.138603707525542 ] # a* - [ 0.070478553302580, 0.000000000000000, 0.138603707525542 ] # b* - [ 0.070478553302580, 0.070478553302580, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.188713490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.188713490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.214814220000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752467010000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747532990000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.177334140000000, 0.658773620000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.822665860000000, 0.341226380000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.841226380000000, 0.677334140000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.158773620000000, 0.322665860000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252467010000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247532990000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 9 coordinates: [ 0.677334140000000, 0.158773620000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 10 coordinates: [ 0.322665860000000, 0.841226380000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 11 coordinates: [ 0.341226380000000, 0.177334140000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 12 coordinates: [ 0.658773620000000, 0.822665860000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Pb # 13 coordinates: [ 0.077329000000000, 0.757133580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.922671000000000, 0.242866420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.943856480000000, 0.781414460000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.056143520000000, 0.218585540000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.742866420000000, 0.577329000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.281414460000000, 0.556143520000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.257133580000000, 0.422671000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.718585540000000, 0.443856480000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.577329000000000, 0.257133580000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 24 coordinates: [ 0.422671000000000, 0.742866420000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 25 coordinates: [ 0.443856480000000, 0.281414460000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 26 coordinates: [ 0.556143520000000, 0.718585540000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 27 coordinates: [ 0.242866420000000, 0.077329000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.781414460000000, 0.056143520000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 29 coordinates: [ 0.757133580000000, 0.922671000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 31 coordinates: [ 0.218585540000000, 0.943856480000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: F # 33 coordinates: [ 0.252348410000000, 0.605161980000000, 0.326797280000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.113381990000000, 0.545980210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.765776170000000, 0.754358750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.954019790000000, 0.613381990000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.747651590000000, 0.394838020000000, 0.673202720000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.950307830000000, 0.116983250000000, 0.745359810000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.105161980000000, 0.247651590000000, 0.173202720000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.234223830000000, 0.245641250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.049692170000000, 0.883016750000000, 0.254640190000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.383016750000000, 0.450307830000000, 0.754640190000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.879551680000000, 0.424268390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.906688540000000, 0.300342010000000, 0.673616970000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.120448320000000, 0.575731610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.906688540000000, 0.300342010000000, 0.326383030000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.616983250000000, 0.549692170000000, 0.245359810000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.894838020000000, 0.752348410000000, 0.173202720000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.075731610000000, 0.379551680000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.800342010000000, 0.593311460000000, 0.173616970000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.924268390000000, 0.620448320000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.199657990000000, 0.406688540000000, 0.826383030000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.105161980000000, 0.247651590000000, 0.826797280000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.950307830000000, 0.116983250000000, 0.254640190000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.254358750000000, 0.734223830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.093311460000000, 0.699657990000000, 0.673616970000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.252348410000000, 0.605161980000000, 0.673202720000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.745641250000000, 0.265776170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.886618010000000, 0.454019790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.093311460000000, 0.699657990000000, 0.326383030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.747651590000000, 0.394838020000000, 0.326797280000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.049692170000000, 0.883016750000000, 0.745359810000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.800342010000000, 0.593311460000000, 0.826383030000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.045980210000000, 0.386618010000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.616983250000000, 0.549692170000000, 0.754640190000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.894838020000000, 0.752348410000000, 0.826797280000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.199657990000000, 0.406688540000000, 0.173616970000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.383016750000000, 0.450307830000000, 0.245359810000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.752348410000000, 0.105161980000000, 0.826797280000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 72 coordinates: [ 0.613381990000000, 0.045980210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 73 coordinates: [ 0.265776170000000, 0.254358750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 74 coordinates: [ 0.454019790000000, 0.113381990000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 75 coordinates: [ 0.247651590000000, 0.894838020000000, 0.173202720000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 76 coordinates: [ 0.450307830000000, 0.616983250000000, 0.245359810000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 77 coordinates: [ 0.605161980000000, 0.747651590000000, 0.673202720000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 78 coordinates: [ 0.734223830000000, 0.745641250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 79 coordinates: [ 0.549692170000000, 0.383016750000000, 0.754640190000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 80 coordinates: [ 0.883016750000000, 0.950307830000000, 0.254640190000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 81 coordinates: [ 0.379551680000000, 0.924268390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 82 coordinates: [ 0.406688540000000, 0.800342010000000, 0.173616970000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 83 coordinates: [ 0.620448320000000, 0.075731610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 84 coordinates: [ 0.406688540000000, 0.800342010000000, 0.826383030000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 85 coordinates: [ 0.116983250000000, 0.049692170000000, 0.745359810000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 86 coordinates: [ 0.394838020000000, 0.252348410000000, 0.673202720000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 87 coordinates: [ 0.575731610000000, 0.879551680000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 88 coordinates: [ 0.300342010000000, 0.093311460000000, 0.673616970000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 89 coordinates: [ 0.424268390000000, 0.120448320000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 90 coordinates: [ 0.699657990000000, 0.906688540000000, 0.326383030000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 91 coordinates: [ 0.605161980000000, 0.747651590000000, 0.326797280000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 92 coordinates: [ 0.450307830000000, 0.616983250000000, 0.754640190000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 93 coordinates: [ 0.754358750000000, 0.234223830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.593311460000000, 0.199657990000000, 0.173616970000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 95 coordinates: [ 0.752348410000000, 0.105161980000000, 0.173202720000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 96 coordinates: [ 0.245641250000000, 0.765776170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 97 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 98 coordinates: [ 0.386618010000000, 0.954019790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 99 coordinates: [ 0.593311460000000, 0.199657990000000, 0.826383030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 100 coordinates: [ 0.247651590000000, 0.894838020000000, 0.826797280000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 101 coordinates: [ 0.549692170000000, 0.383016750000000, 0.245359810000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 102 coordinates: [ 0.300342010000000, 0.093311460000000, 0.326383030000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.545980210000000, 0.886618010000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 104 coordinates: [ 0.116983250000000, 0.049692170000000, 0.254640190000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 105 coordinates: [ 0.394838020000000, 0.252348410000000, 0.326797280000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 106 coordinates: [ 0.699657990000000, 0.906688540000000, 0.673616970000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 108 coordinates: [ 0.883016750000000, 0.950307830000000, 0.745359810000000 ] mass: 18.998403 reduced_to: 70supercell: lattice: - [ 14.188713490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.188713490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.214814220000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752467010000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747532990000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.177334140000000, 0.658773620000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.822665860000000, 0.341226380000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.841226380000000, 0.677334140000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.158773620000000, 0.322665860000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - 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