# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29a885fd-df5e-408a-8b9b-67c52163cdad/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 Na2SiF6 / P321 (150) / materials id 3775](https://mdr.nims.go.jp/datasets/05caf700-fb16-4f1f-89c9-1585ae37cce7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.907770530000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.453885260000000, 7.714355570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.048381870000000 ] # c points: - symbol: F # 1 coordinates: [ 0.740180230000000, 0.226361690000000, 0.688414160000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.773638310000000, 0.513818550000000, 0.688414160000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.486181450000000, 0.259819770000000, 0.688414160000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.513818550000000, 0.773638310000000, 0.311585840000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.259819770000000, 0.486181450000000, 0.311585840000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.226361690000000, 0.740180230000000, 0.311585840000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.596429490000000, 0.442796250000000, 0.298596470000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.557203750000000, 0.153633240000000, 0.298596470000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.846366760000000, 0.403570510000000, 0.298596470000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.085014980000000, 0.903604900000000, 0.807026140000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.096395100000000, 0.181410070000000, 0.807026140000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.818589930000000, 0.914985020000000, 0.807026140000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.181410070000000, 0.096395100000000, 0.192973860000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.914985020000000, 0.818589930000000, 0.192973860000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.903604900000000, 0.085014980000000, 0.192973860000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.442796250000000, 0.596429490000000, 0.701403530000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.403570510000000, 0.846366760000000, 0.701403530000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.153633240000000, 0.557203750000000, 0.701403530000000 ] mass: 18.998403 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.288929320000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.288929320000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.711070680000000, 0.711070680000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.623455220000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.623455220000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.376544780000000, 0.376544780000000, 0.000000000000000 ] mass: 22.989769 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493712340000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506287660000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.112261535771735, 0.064814227825214, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129628455795952, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198083272175288 ] # c*unit_cell: lattice: - [ 8.907770530000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.453885260000000, 7.714355570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.048381870000000 ] # c points: - symbol: F # 1 coordinates: [ 0.740180230000000, 0.226361690000000, 0.688414160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.773638310000000, 0.513818550000000, 0.688414160000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.486181450000000, 0.259819770000000, 0.688414160000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.513818550000000, 0.773638310000000, 0.311585840000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.259819770000000, 0.486181450000000, 0.311585840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.226361690000000, 0.740180230000000, 0.311585840000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.596429490000000, 0.442796250000000, 0.298596470000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.557203750000000, 0.153633240000000, 0.298596470000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.846366760000000, 0.403570510000000, 0.298596470000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.085014980000000, 0.903604900000000, 0.807026140000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.096395100000000, 0.181410070000000, 0.807026140000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.818589930000000, 0.914985020000000, 0.807026140000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.181410070000000, 0.096395100000000, 0.192973860000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.914985020000000, 0.818589930000000, 0.192973860000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.903604900000000, 0.085014980000000, 0.192973860000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.442796250000000, 0.596429490000000, 0.701403530000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.403570510000000, 0.846366760000000, 0.701403530000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.153633240000000, 0.557203750000000, 0.701403530000000 ] mass: 18.998403 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.288929320000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.288929320000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.711070680000000, 0.711070680000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.623455220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.623455220000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.376544780000000, 0.376544780000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493712340000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506287660000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 27supercell: lattice: - [ 8.907770530000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.453885260000000, 7.714355570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.096763740000000 ] # c points: - symbol: F # 1 coordinates: [ 0.740180230000000, 0.226361690000000, 0.344207080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.740180230000000, 0.226361690000000, 0.844207080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.773638310000000, 0.513818550000000, 0.344207080000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.773638310000000, 0.513818550000000, 0.844207080000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.486181450000000, 0.259819770000000, 0.344207080000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.486181450000000, 0.259819770000000, 0.844207080000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.513818550000000, 0.773638310000000, 0.155792920000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.513818550000000, 0.773638310000000, 0.655792920000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.259819770000000, 0.486181450000000, 0.155792920000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.259819770000000, 0.486181450000000, 0.655792920000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.226361690000000, 0.740180230000000, 0.155792920000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.226361690000000, 0.740180230000000, 0.655792920000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.596429490000000, 0.442796250000000, 0.149298235000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.596429490000000, 0.442796250000000, 0.649298235000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.557203750000000, 0.153633240000000, 0.149298235000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.557203750000000, 0.153633240000000, 0.649298235000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.846366760000000, 0.403570510000000, 0.149298235000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.846366760000000, 0.403570510000000, 0.649298235000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.085014980000000, 0.903604900000000, 0.403513070000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.085014980000000, 0.903604900000000, 0.903513070000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.096395100000000, 0.181410070000000, 0.403513070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.096395100000000, 0.181410070000000, 0.903513070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.818589930000000, 0.914985020000000, 0.403513070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.818589930000000, 0.914985020000000, 0.903513070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.181410070000000, 0.096395100000000, 0.096486930000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.181410070000000, 0.096395100000000, 0.596486930000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.914985020000000, 0.818589930000000, 0.096486930000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.914985020000000, 0.818589930000000, 0.596486930000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.903604900000000, 0.085014980000000, 0.096486930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.903604900000000, 0.085014980000000, 0.596486930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.442796250000000, 0.596429490000000, 0.350701765000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.442796250000000, 0.596429490000000, 0.850701765000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.403570510000000, 0.846366760000000, 0.350701765000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.403570510000000, 0.846366760000000, 0.850701765000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.153633240000000, 0.557203750000000, 0.350701765000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.153633240000000, 0.557203750000000, 0.850701765000000 ] mass: 18.998403 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.288929320000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.000000000000000, 0.288929320000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.288929320000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.288929320000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.711070680000000, 0.711070680000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.711070680000000, 0.711070680000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.623455220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.000000000000000, 0.623455220000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.623455220000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.623455220000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.376544780000000, 0.376544780000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.376544780000000, 0.376544780000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.246856170000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746856170000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253143830000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.753143830000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 53born_effective_charge:- # 1 (F) - [ -0.974618750000000, 0.173492920000000, -0.195831480000000 ] - [ 0.162103490000000, -0.844868110000000, 0.193595900000000 ] - [ -0.191060400000000, 0.193939880000000, -0.876588450000000 ]- # 2 (F) - [ -0.731988261754995, -0.022020712139388, -0.069743227357234 ] - [ -0.033410142457068, -1.087498598245005, -0.266392986433409 ] - [ -0.072426662995507, -0.262433100164738, -0.876588450000000 ]- # 3 (F) - [ -1.022623278233932, -0.134388062730535, 0.265574707357234 ] - [ -0.145777492673286, -0.796863581766068, 0.072797086433409 ] - [ 0.263487062995507, 0.068493220164738, -0.876588450000000 ]- # 4 (F) - [ -0.974618750224896, -0.173492920000000, 0.195831480000000 ] - [ -0.162103489831806, -0.844868109775104, 0.193595899746147 ] - [ 0.191060400251401, 0.193939880000000, -0.876588450000000 ]- # 5 (F) - [ -0.731988261726449, 0.022020712139388, 0.069743227357234 ] - [ 0.033410141996225, -1.087498598273551, -0.266392986523816 ] - [ 0.072426662655319, -0.262433100164738, -0.876588450000000 ]- # 6 (F) - [ -1.022623278059727, 0.134388062730535, -0.265574707357234 ] - [ 0.145777492965935, -0.796863581940273, 0.072797086777669 ] - [ -0.263487062906721, 0.068493220164738, -0.876588450000000 ]- # 7 (F) - [ -0.955315410000000, 0.180789270000000, -0.234855760000000 ] - [ 0.179061330000000, -0.864473510000000, 0.123607450000000 ] - [ -0.232446310000000, 0.120792130000000, -0.875503310000000 ]- # 8 (F) - [ -0.731364104415618, -0.049762983288486, 0.010380688335677 ] - [ -0.051490923582519, -1.088424815584382, -0.265194779317364 ] - [ 0.011614101711448, -0.261700474542127, -0.875503310000000 ]- # 9 (F) - [ -1.043003865582702, -0.128434376618853, 0.224475071664323 ] - [ -0.130162316510184, -0.776785054417298, 0.141587329317364 ] - [ 0.220832208288552, 0.140908344542127, -0.875503310000000 ]- # 10 (F) - [ -0.969149180000000, 0.164833310000000, 0.242690620000000 ] - [ 0.169387220000000, -0.831020240000000, -0.102255690000000 ] - [ 0.248621950000000, -0.104477420000000, -0.897687650000000 ]- # 11 (F) - [ -0.720830740279080, -0.026020501819853, -0.032789284915434 ] - [ -0.021466592144831, -1.079338679720920, 0.261304087124498 ] - [ -0.033830875017859, 0.267551634695328, -0.897687650000000 ]- # 12 (F) - [ -1.010274209725347, -0.145643673041747, -0.209901335084566 ] - [ -0.141089762993458, -0.789895210274653, -0.159048397124498 ] - [ -0.214791074982141, -0.163074214695328, -0.897687650000000 ]- # 13 (F) - [ -0.969149180213671, -0.164833310000000, -0.242690620000000 ] - [ -0.169387219820946, -0.831020239786329, -0.102255689685404 ] - [ -0.248621950135432, -0.104477420000000, -0.897687650000000 ]- # 14 (F) - [ -0.720830740245350, 0.026020501819853, 0.032789284915434 ] - [ 0.021466591680103, -1.079338679754650, 0.261304087081994 ] - [ 0.033830875364682, 0.267551634695328, -0.897687650000000 ]- # 15 (F) - [ -1.010274209536552, 0.145643673041747, 0.209901335084566 ] - [ 0.141089763279132, -0.789895210463448, -0.159048397396590 ] - [ 0.214791074770751, -0.163074214695328, -0.897687650000000 ]- # 16 (F) - [ -1.043003865416215, 0.128434376618853, -0.224475071664323 ] - [ 0.130162316855279, -0.776785054583785, 0.141587329608347 ] - [ -0.220832208105895, 0.140908344542127, -0.875503310000000 ]- # 17 (F) - [ -0.731364104351111, 0.049762983288486, -0.010380688335677 ] - [ 0.051490923119667, -1.088424815648889, -0.265194779303908 ] - [ -0.011614102050686, -0.261700474542127, -0.875503310000000 ]- # 18 (F) - [ -0.955315410234354, -0.180789270000000, 0.234855760000000 ] - [ -0.179061329882243, -0.864473509765646, 0.123607449695560 ] - [ 0.232446310156581, 0.120792130000000, -0.875503310000000 ]- # 19 (Na) - [ 1.073700930000000, -0.011942060000000, 0.003392250000000 ] - [ -0.011942060000000, 1.087490430000000, 0.001958520000000 ] - [ 0.025646410000000, 0.014806960000000, 0.976865630000000 ]- # 20 (Na) - [ 1.094385182333518, 0.000000001360567, 0.000000003075710 ] - [ 0.000000001333948, 1.066806177666482, -0.003917034677111 ] - [ -0.000000001501472, -0.029613922567380, 0.976865630000000 ]- # 21 (Na) - [ 1.073700927666482, 0.011942058652550, -0.003392253075710 ] - [ 0.011942058652936, 1.087490432333518, 0.001958514677111 ] - [ -0.025646408498528, 0.014806962567380, 0.976865630000000 ]- # 22 (Na) - [ 1.095189530000000, 0.011473890000000, 0.001179200000000 ] - [ 0.011473890000000, 1.081940620000000, 0.000680810000000 ] - [ 0.018695100000000, 0.010793620000000, 1.115248380000000 ]- # 23 (Na) - [ 1.075316167279772, 0.000000001303439, -0.000000001244192 ] - 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