# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43a98809-4146-4141-ae49-8d9edd848ee6/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 NaCaAlH2OF6 / C2/c (15) / materials id 722997](https://mdr.nims.go.jp/datasets/96789204-0ee8-470a-bdbe-23b5925b1918) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.045804485000000, -5.176828270000000, 0.011682790000000 ] # a - [ 6.045804485000000, 5.176828270000000, 0.011682790000000 ] # b - [ -5.990616020000000, 0.000000000000000, 7.784604070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.736430660000000, 0.493692620000000, 0.992758830000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.493692620000000, 0.736430660000000, 0.492758830000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.506307380000000, 0.263569340000000, 0.507241170000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.263569340000000, 0.506307380000000, 0.007241170000000 ] mass: 22.989769 - symbol: Ca # 5 coordinates: [ 0.075800400000000, 0.924199600000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.924199600000000, 0.075800400000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.686421970000000, 0.313578030000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.313578030000000, 0.686421970000000, 0.750000000000000 ] mass: 40.078000 - symbol: Al # 9 coordinates: [ 0.400205160000000, 0.153818800000000, 0.743904800000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.153818800000000, 0.400205160000000, 0.243904800000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.846181200000000, 0.599794840000000, 0.756095200000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.599794840000000, 0.846181200000000, 0.256095200000000 ] mass: 26.981539 - symbol: H # 13 coordinates: [ 0.772987390000000, 0.977667990000000, 0.962225440000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.977667990000000, 0.772987390000000, 0.462225440000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.679792040000000, 0.911673080000000, 0.042770820000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.911673080000000, 0.679792040000000, 0.542770820000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.022332010000000, 0.227012610000000, 0.537774560000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.227012610000000, 0.022332010000000, 0.037774560000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.088326920000000, 0.320207960000000, 0.457229180000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.320207960000000, 0.088326920000000, 0.957229180000000 ] mass: 1.007940 - symbol: O # 21 coordinates: [ 0.768063320000000, 0.011625180000000, 0.071165580000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.011625180000000, 0.768063320000000, 0.571165580000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.988374820000000, 0.231936680000000, 0.428834420000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.231936680000000, 0.988374820000000, 0.928834420000000 ] mass: 15.999400 - symbol: F # 25 coordinates: [ 0.591440100000000, 0.087454600000000, 0.286032980000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.087454600000000, 0.591440100000000, 0.786032980000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.348239880000000, 0.828677960000000, 0.198725710000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.828677960000000, 0.348239880000000, 0.698725710000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.333940070000000, 0.065256450000000, 0.518194520000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.065256450000000, 0.333940070000000, 0.018194520000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.455141430000000, 0.239961470000000, 0.970982640000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.239961470000000, 0.455141430000000, 0.470982640000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.157770320000000, 0.149639940000000, 0.199632220000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.149639940000000, 0.157770320000000, 0.699632220000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.398993080000000, 0.398810340000000, 0.279353510000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.398810340000000, 0.398993080000000, 0.779353510000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.912545400000000, 0.408559900000000, 0.213967020000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.408559900000000, 0.912545400000000, 0.713967020000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.171322040000000, 0.651760120000000, 0.301274290000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.651760120000000, 0.171322040000000, 0.801274290000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.934743550000000, 0.666059930000000, 0.981805480000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.666059930000000, 0.934743550000000, 0.481805480000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.760038530000000, 0.544858570000000, 0.529017360000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.544858570000000, 0.760038530000000, 0.029017360000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.850360060000000, 0.842229680000000, 0.300367780000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.842229680000000, 0.850360060000000, 0.800367780000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.601189660000000, 0.601006920000000, 0.220646490000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.601006920000000, 0.601189660000000, 0.720646490000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.082579179841043, -0.096584235350731, 0.063548531592078 ] # a* - [ 0.082579179841043, 0.096584235350731, 0.063548531592078 ] # b* - [ -0.000247862372390, 0.000000000000000, 0.128267943073591 ] # c*unit_cell: lattice: - [ 12.091608969999999, 0.000000000000000, 0.023365580000000 ] # a - [ 0.000000000000000, 10.353656539999999, 0.000000000000000 ] # b - [ -5.990616020000000, 0.000000000000000, 7.784604070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.615061640000000, 0.878630980000000, 0.992758830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.115061640000000, 0.621369020000000, 0.492758830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.384938360000000, 0.878630980000000, 0.507241170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.884938360000000, 0.621369020000000, 0.007241170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.115061640000000, 0.378630980000000, 0.992758830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.615061640000000, 0.121369020000000, 0.492758830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.884938360000000, 0.378630980000000, 0.507241170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.384938360000000, 0.121369020000000, 0.007241170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.924199600000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.075800400000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.813578030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.186421970000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.424199600000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.575800400000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.313578030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.686421970000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: Al # 17 coordinates: [ 0.277011980000000, 0.876806820000000, 0.743904800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.777011980000000, 0.623193180000000, 0.243904800000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.722988020000000, 0.876806820000000, 0.756095200000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.222988020000000, 0.623193180000000, 0.256095200000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.777011980000000, 0.376806820000000, 0.743904800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.277011980000000, 0.123193180000000, 0.243904800000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 23 coordinates: [ 0.222988020000000, 0.376806820000000, 0.756095200000000 ] mass: 26.981539 reduced_to: 19 - 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symbol: F # 87 coordinates: [ 0.411541080000000, 0.240219040000000, 0.301274290000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 88 coordinates: [ 0.911541080000000, 0.259780960000000, 0.801274290000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 89 coordinates: [ 0.800401740000000, 0.865658190000000, 0.981805480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 90 coordinates: [ 0.800401740000000, 0.134341810000000, 0.481805480000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 91 coordinates: [ 0.152448550000000, 0.392410020000000, 0.529017360000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 92 coordinates: [ 0.652448550000000, 0.107589980000000, 0.029017360000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 93 coordinates: [ 0.846294870000000, 0.995934810000000, 0.300367780000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 94 coordinates: [ 0.346294870000000, 0.504065190000000, 0.800367780000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 95 coordinates: [ 0.601098290000000, 0.999908630000000, 0.220646490000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 96 coordinates: [ 0.101098290000000, 0.500091370000000, 0.720646490000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 12.091608969999999, 0.000000000000000, 0.023365580000000 ] # a - [ 0.000000000000000, 10.353656539999999, 0.000000000000000 ] # b - [ -5.990616020000000, 0.000000000000000, 7.784604070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.615061640000000, 0.878630980000000, 0.992758830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.115061640000000, 0.621369020000000, 0.492758830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.384938360000000, 0.878630980000000, 0.507241170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.884938360000000, 0.621369020000000, 0.007241170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.115061640000000, 0.378630980000000, 0.992758830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.615061640000000, 0.121369020000000, 0.492758830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.884938360000000, 0.378630980000000, 0.507241170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.384938360000000, 0.121369020000000, 0.007241170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.924199600000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.075800400000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.813578030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.186421970000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.424199600000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.575800400000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.313578030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - 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