# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2870c639-6950-4a22-af1e-52f1b8802bb2/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 Ba2CaI6 / P321 (150) / materials id 867953](https://mdr.nims.go.jp/datasets/d9cc939f-3f43-4fb2-a853-14b54e651155) ## 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: - [ 13.052403460000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.526201730000000, 11.303712980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.965058230000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.410929670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.731049990000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.589070330000000, 0.589070330000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.731049990000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.268950010000000, 0.268950010000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.410929670000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ca # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.594714710000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.405285290000000 ] mass: 40.078000 - symbol: I # 10 coordinates: [ 0.168813700000000, 0.967561930000000, 0.246055310000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.177659710000000, 0.720359030000000, 0.835489500000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.449844560000000, 0.868297830000000, 0.338532980000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.131702170000000, 0.581546740000000, 0.338532980000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.542699330000000, 0.822340290000000, 0.835489500000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.798748230000000, 0.831186300000000, 0.246055310000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.279640970000000, 0.457300670000000, 0.835489500000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.831186300000000, 0.798748230000000, 0.753944690000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.418453260000000, 0.550155440000000, 0.338532980000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.032438070000000, 0.201251770000000, 0.246055310000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.822340290000000, 0.542699330000000, 0.164510500000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.550155440000000, 0.418453260000000, 0.661467020000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.868297830000000, 0.449844560000000, 0.661467020000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.457300670000000, 0.279640970000000, 0.164510500000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.201251770000000, 0.032438070000000, 0.753944690000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.720359030000000, 0.177659710000000, 0.164510500000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.581546740000000, 0.131702170000000, 0.661467020000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.967561930000000, 0.168813700000000, 0.753944690000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.076614242201796, 0.044233253346459, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.088466506692919, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125548360240927 ] # c*unit_cell: lattice: - [ 13.052403460000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.526201730000000, 11.303712980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.965058230000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.410929670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.731049990000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.589070330000000, 0.589070330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.731049990000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.268950010000000, 0.268950010000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.410929670000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.594714710000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.405285290000000 ] mass: 40.078000 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.168813700000000, 0.967561930000000, 0.246055310000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.177659710000000, 0.720359030000000, 0.835489500000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.449844560000000, 0.868297830000000, 0.338532980000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.131702170000000, 0.581546740000000, 0.338532980000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.542699330000000, 0.822340290000000, 0.835489500000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.798748230000000, 0.831186300000000, 0.246055310000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.279640970000000, 0.457300670000000, 0.835489500000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.831186300000000, 0.798748230000000, 0.753944690000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.418453260000000, 0.550155440000000, 0.338532980000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.032438070000000, 0.201251770000000, 0.246055310000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.822340290000000, 0.542699330000000, 0.164510500000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.550155440000000, 0.418453260000000, 0.661467020000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.868297830000000, 0.449844560000000, 0.661467020000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.457300670000000, 0.279640970000000, 0.164510500000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.201251770000000, 0.032438070000000, 0.753944690000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.720359030000000, 0.177659710000000, 0.164510500000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.581546740000000, 0.131702170000000, 0.661467020000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.967561930000000, 0.168813700000000, 0.753944690000000 ] mass: 126.904470 reduced_to: 27supercell: lattice: - [ 13.052403460000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.526201730000000, 11.303712980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.930116460000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.410929670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.410929670000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.731049990000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.731049990000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.589070330000000, 0.589070330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.589070330000000, 0.589070330000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.731049990000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.731049990000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.268950010000000, 0.268950010000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.268950010000000, 0.268950010000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.410929670000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.410929670000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.297357355000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.797357355000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.202642645000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.702642645000000 ] mass: 40.078000 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.168813700000000, 0.967561930000000, 0.123027655000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.168813700000000, 0.967561930000000, 0.623027655000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.177659710000000, 0.720359030000000, 0.417744750000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.177659710000000, 0.720359030000000, 0.917744750000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.449844560000000, 0.868297830000000, 0.169266490000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.449844560000000, 0.868297830000000, 0.669266490000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.131702170000000, 0.581546740000000, 0.169266490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.131702170000000, 0.581546740000000, 0.669266490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.542699330000000, 0.822340290000000, 0.417744750000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.542699330000000, 0.822340290000000, 0.917744750000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.798748230000000, 0.831186300000000, 0.123027655000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.798748230000000, 0.831186300000000, 0.623027655000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.279640970000000, 0.457300670000000, 0.417744750000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.279640970000000, 0.457300670000000, 0.917744750000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.831186300000000, 0.798748230000000, 0.376972345000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.831186300000000, 0.798748230000000, 0.876972345000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.418453260000000, 0.550155440000000, 0.169266490000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.418453260000000, 0.550155440000000, 0.669266490000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.032438070000000, 0.201251770000000, 0.123027655000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.032438070000000, 0.201251770000000, 0.623027655000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.822340290000000, 0.542699330000000, 0.082255250000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.822340290000000, 0.542699330000000, 0.582255250000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.550155440000000, 0.418453260000000, 0.330733510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.550155440000000, 0.418453260000000, 0.830733510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.868297830000000, 0.449844560000000, 0.330733510000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.868297830000000, 0.449844560000000, 0.830733510000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.457300670000000, 0.279640970000000, 0.082255250000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.457300670000000, 0.279640970000000, 0.582255250000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.201251770000000, 0.032438070000000, 0.376972345000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.201251770000000, 0.032438070000000, 0.876972345000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.720359030000000, 0.177659710000000, 0.082255250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.720359030000000, 0.177659710000000, 0.582255250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.581546740000000, 0.131702170000000, 0.330733510000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.581546740000000, 0.131702170000000, 0.830733510000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.967561930000000, 0.168813700000000, 0.376972345000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.967561930000000, 0.168813700000000, 0.876972345000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Ba) - [ 2.835747230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.625305350000000, -0.004415590000000 ] - [ -0.000000000000000, 0.124166830000000, 2.823973060000000 ]- # 2 (Ba) - [ 3.008727840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.437222220000000, -0.073238680000000 ] - [ -0.000000000000000, 0.073310000000000, 2.601256800000000 ]- # 3 (Ba) - [ 2.677915820000000, 0.091124007075843, -0.003824013113778 ] - [ 0.091124007024313, 2.783136760000000, 0.002207795000000 ] - [ 0.107531629056979, -0.062083415000000, 2.823973060000000 ]- # 4 (Ba) - [ 2.580098625000000, -0.247469192732759, 0.063426557437573 ] - [ -0.247469192592817, 2.865851435000000, 0.036619340000000 ] - [ -0.063488322333486, -0.036655000000000, 2.601256800000000 ]- # 5 (Ba) - [ 2.580098625000000, 0.247469192732759, -0.063426557437573 ] - [ 0.247469192592817, 2.865851435000000, 0.036619340000000 ] - [ 0.063488322333486, -0.036655000000000, 2.601256800000000 ]- # 6 (Ba) - [ 2.677915820000000, -0.091124007075843, 0.003824013113778 ] - [ -0.091124007024313, 2.783136760000000, 0.002207795000000 ] - [ -0.107531629056979, -0.062083415000000, 2.823973060000000 ]- # 7 (Ca) - [ 2.165116670000000, 0.023332550000000, 0.000000000000000 ] - [ -0.023332560000000, 2.165116670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.586259470000000 ]- # 8 (Ca) - [ 2.111107650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.111107650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.540685730000000 ]- # 9 (Ca) - [ 2.165116674335840, -0.023332557509896, 0.000000000000000 ] - [ 0.023332552490104, 2.165116665664160, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.586259470000000 ]- # 10 (I) - [ -1.335151880000000, -0.022274420000000, 0.015576780000000 ] - [ -0.057948790000000, -1.219805620000000, 0.262880100000000 ] - [ 0.043815090000000, 0.217722020000000, -1.328177330000000 ]- # 11 (I) - [ -1.247582580000000, -0.077344330000000, -0.016473710000000 ] - [ -0.076306870000000, -1.386133550000000, -0.118308220000000 ] - [ 0.027064040000000, -0.099339730000000, -1.186507140000000 ]- # 12 (I) - [ -1.154121890000000, -0.075096090000000, -0.349555830000000 ] - [ -0.147868020000000, -1.257819450000000, 0.587644420000000 ] - [ -0.454343740000000, 0.470648950000000, -1.483464570000000 ]- # 13 (I) - [ -1.328441351705004, 0.047224631914787, -0.334137081256067 ] - [ -0.025547298154384, -1.083499988294996, -0.596546438735360 ] - [ -0.180422076849226, -0.628797696001686, -1.483464570000000 ]- # 14 (I) - [ -1.284962886239145, 0.097888399918814, -0.094221069025488 ] - [ 0.098925859819721, -1.348753243760854, 0.073420761350544 ] - [ -0.099562749760762, 0.026231718824335, -1.186507140000000 ]- # 15 (I) - [ -1.213904516079065, -0.012053408185307, 0.219872454813764 ] - [ -0.047727778191087, -1.341052983920934, -0.144929937185347 ] - [ 0.166645255229951, -0.146805991019830, -1.328177330000000 ]- # 16 (I) - [ -1.418028728760855, -0.022100259854088, 0.110694779025488 ] - [ -0.021062799885328, -1.215687401239145, 0.044887458649456 ] - [ 0.072498709760762, 0.073108011175665, -1.186507140000000 ]- # 17 (I) - [ -1.283379853920935, -0.087839383234462, 0.235449234813764 ] - [ -0.052165013172193, -1.271577646079065, -0.117950162814653 ] - [ 0.210460345229951, -0.070916028980170, -1.328177330000000 ]- # 18 (I) - [ -1.135348768294996, 0.137029353210640, 0.683692911256067 ] - [ 0.064257423090685, -1.276592571705004, 0.008902018735360 ] - [ 0.634765816849226, 0.158148746001686, -1.483464570000000 ]- # 19 (I) - [ -1.283379853920935, 0.087839383234462, -0.235449234813764 ] - [ 0.052165013172193, -1.271577646079065, -0.117950162814653 ] - [ -0.210460345229951, -0.070916028980170, -1.328177330000000 ]- # 20 (I) - [ -1.418028728760855, 0.022100259854088, -0.110694779025488 ] - [ 0.021062799885328, -1.215687401239145, 0.044887458649456 ] - [ -0.072498709760762, 0.073108011175665, -1.186507140000000 ]- # 21 (I) - [ -1.328441351705004, -0.047224631914787, 0.334137081256067 ] - [ 0.025547298154384, -1.083499988294996, -0.596546438735360 ] - [ 0.180422076849226, -0.628797696001686, -1.483464570000000 ]- # 22 (I) - [ -1.135348768294996, -0.137029353210640, -0.683692911256067 ] - [ -0.064257423090685, -1.276592571705004, 0.008902018735360 ] - [ -0.634765816849226, 0.158148746001686, -1.483464570000000 ]- # 23 (I) - [ -1.247582580000000, 0.077344330000000, 0.016473710000000 ] - 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