# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/882943d2-7ce5-4e48-ac17-bbcbc91554cb/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/mcm (140) / materials id 557911](https://mdr.nims.go.jp/datasets/a55a4b69-ef3d-4fff-8d14-ec629fd404ed) ## 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/mcm" number: 140 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: - [ -7.139856770000000, 7.139856770000000, 3.634142320000000 ] # a - [ 7.139856770000000, -7.139856770000000, 3.634142320000000 ] # b - [ 7.139856770000000, 7.139856770000000, -3.634142320000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333934830000000, 0.833934830000000, 0.167869660000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.166065170000000, 0.333934830000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.666065170000000, 0.166065170000000, 0.832130340000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.833934830000000, 0.666065170000000, 0.500000000000000 ] mass: 26.981539 - symbol: Pb # 7 coordinates: [ 0.569803770000000, 0.728657420000000, 0.298461190000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.430196230000000, 0.271342580000000, 0.701538810000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.728657420000000, 0.430196230000000, 0.158853650000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.930196230000000, 0.228657420000000, 0.158853650000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.228657420000000, 0.069803770000000, 0.298461190000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.771342580000000, 0.930196230000000, 0.701538810000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.271342580000000, 0.569803770000000, 0.841146350000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.069803770000000, 0.771342580000000, 0.841146350000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: F # 17 coordinates: [ 0.160822060000000, 0.339177940000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.839177940000000, 0.839177940000000, 0.178355880000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.053057770000000, 0.232422440000000, 0.629963410000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.244619800000000, 0.744619800000000, 0.989239600000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.602459030000000, 0.423094360000000, 0.370036590000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.076141420000000, 0.423858580000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.660822060000000, 0.839177940000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.946942230000000, 0.767577560000000, 0.370036590000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.232422440000000, 0.602459030000000, 0.179364670000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.423094360000000, 0.053057770000000, 0.820635330000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.839177940000000, 0.660822060000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.553057770000000, 0.923094360000000, 0.820635330000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.339177940000000, 0.160822060000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.744619800000000, 0.755380200000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.423858580000000, 0.923858580000000, 0.347717160000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.397540970000000, 0.576905640000000, 0.629963410000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.755380200000000, 0.255380200000000, 0.010760400000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.446942230000000, 0.076905640000000, 0.179364670000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.160822060000000, 0.160822060000000, 0.821644120000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.923094360000000, 0.102459030000000, 0.370036590000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.106472080000000, 0.606472080000000, 0.712944160000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.267577560000000, 0.446942230000000, 0.370036590000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.732422440000000, 0.553057770000000, 0.629963410000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.660822060000000, 0.660822060000000, 0.821644120000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.767577560000000, 0.397540970000000, 0.820635330000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.339177940000000, 0.339177940000000, 0.178355880000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.076905640000000, 0.897540970000000, 0.629963410000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.923858580000000, 0.576141420000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.897540970000000, 0.267577560000000, 0.820635330000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.576141420000000, 0.076141420000000, 0.652282840000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.576905640000000, 0.946942230000000, 0.179364670000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.102459030000000, 0.732422440000000, 0.179364670000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.606472080000000, 0.893527920000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.393527920000000, 0.106472080000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.893527920000000, 0.393527920000000, 0.287055840000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.255380200000000, 0.244619800000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.070029416010260, 0.137584044864814 ] # a* - [ 0.070029416010260, 0.000000000000000, 0.137584044864814 ] # b* - [ 0.070029416010260, 0.070029416010260, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.279713539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.279713539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.268284640000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.833934830000000, 0.333934830000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.833934830000000, 0.666065170000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.166065170000000, 0.666065170000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.166065170000000, 0.333934830000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333934830000000, 0.833934830000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.333934830000000, 0.166065170000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 9 coordinates: [ 0.666065170000000, 0.166065170000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 12 coordinates: [ 0.666065170000000, 0.833934830000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Pb # 13 coordinates: [ 0.728657420000000, 0.569803770000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.271342580000000, 0.430196230000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.930196230000000, 0.228657420000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.728657420000000, 0.430196230000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.069803770000000, 0.228657420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.930196230000000, 0.771342580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.069803770000000, 0.771342580000000, 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: [ 0.271342580000000, 0.569803770000000, 0.500000000000000 ] 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: [ 0.228657420000000, 0.069803770000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 24 coordinates: [ 0.771342580000000, 0.930196230000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 25 coordinates: [ 0.430196230000000, 0.728657420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 26 coordinates: [ 0.228657420000000, 0.930196230000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 27 coordinates: [ 0.569803770000000, 0.728657420000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.430196230000000, 0.271342580000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 29 coordinates: [ 0.569803770000000, 0.271342580000000, 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: [ 0.771342580000000, 0.069803770000000, 0.000000000000000 ] 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: [ 0.089177940000000, 0.910822060000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.089177940000000, 0.089177940000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.904664040000000, 0.725299370000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.244619800000000, 0.744619800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.095335960000000, 0.274700630000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.923858580000000, 0.576141420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.089177940000000, 0.910822060000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.095335960000000, 0.274700630000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.774700630000000, 0.404664040000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.225299370000000, 0.595335960000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.410822060000000, 0.589177940000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.095335960000000, 0.725299370000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.410822060000000, 0.589177940000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.755380200000000, 0.744619800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.923858580000000, 0.423858580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.904664040000000, 0.725299370000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.755380200000000, 0.255380200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.904664040000000, 0.274700630000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.410822060000000, 0.410822060000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.774700630000000, 0.595335960000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.106472080000000, 0.606472080000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.774700630000000, 0.595335960000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.225299370000000, 0.404664040000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.410822060000000, 0.410822060000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.225299370000000, 0.595335960000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.089177940000000, 0.089177940000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.225299370000000, 0.404664040000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.076141420000000, 0.423858580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.095335960000000, 0.725299370000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.076141420000000, 0.576141420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.774700630000000, 0.404664040000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.904664040000000, 0.274700630000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.893527920000000, 0.606472080000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.106472080000000, 0.393527920000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.893527920000000, 0.393527920000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.244619800000000, 0.255380200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.589177940000000, 0.410822060000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 72 coordinates: [ 0.589177940000000, 0.589177940000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 73 coordinates: [ 0.404664040000000, 0.225299370000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 74 coordinates: [ 0.744619800000000, 0.244619800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 75 coordinates: [ 0.595335960000000, 0.774700630000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 76 coordinates: [ 0.423858580000000, 0.076141420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 77 coordinates: [ 0.589177940000000, 0.410822060000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 79 coordinates: [ 0.595335960000000, 0.774700630000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 80 coordinates: [ 0.274700630000000, 0.904664040000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 81 coordinates: [ 0.725299370000000, 0.095335960000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 82 coordinates: [ 0.910822060000000, 0.089177940000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 83 coordinates: [ 0.595335960000000, 0.225299370000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 84 coordinates: [ 0.910822060000000, 0.089177940000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 85 coordinates: [ 0.255380200000000, 0.244619800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 86 coordinates: [ 0.423858580000000, 0.923858580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 87 coordinates: [ 0.404664040000000, 0.225299370000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 88 coordinates: [ 0.255380200000000, 0.755380200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 89 coordinates: [ 0.404664040000000, 0.774700630000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 90 coordinates: [ 0.910822060000000, 0.910822060000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 91 coordinates: [ 0.274700630000000, 0.095335960000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 92 coordinates: [ 0.606472080000000, 0.106472080000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 93 coordinates: [ 0.274700630000000, 0.095335960000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.725299370000000, 0.904664040000000, 0.827758400000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 95 coordinates: [ 0.910822060000000, 0.910822060000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 96 coordinates: [ 0.725299370000000, 0.095335960000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 97 coordinates: [ 0.589177940000000, 0.589177940000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 98 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 99 coordinates: [ 0.725299370000000, 0.904664040000000, 0.172241600000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 100 coordinates: [ 0.576141420000000, 0.923858580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 101 coordinates: [ 0.595335960000000, 0.225299370000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 102 coordinates: [ 0.576141420000000, 0.076141420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.274700630000000, 0.904664040000000, 0.672241600000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 104 coordinates: [ 0.404664040000000, 0.774700630000000, 0.327758400000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 105 coordinates: [ 0.393527920000000, 0.106472080000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 106 coordinates: [ 0.606472080000000, 0.893527920000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 107 coordinates: [ 0.393527920000000, 0.893527920000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 108 coordinates: [ 0.744619800000000, 0.755380200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 70supercell: lattice: - [ 14.279713539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.279713539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.268284640000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.833934830000000, 0.333934830000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.833934830000000, 0.666065170000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.166065170000000, 0.666065170000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.166065170000000, 0.333934830000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - 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