# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/607783e8-80c8-409f-9bca-325673acbd7d/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 BaSr2I6 / P321 (150) / materials id 752439](https://mdr.nims.go.jp/datasets/32922a33-b966-4137-ac31-c0f9cd38dde7) ## 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: - [ 14.250889760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.125444880000000, 12.341632550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.273363620000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494833320000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505166680000000 ] mass: 137.327000 - symbol: Sr # 4 coordinates: [ 0.350066250000000, 0.350066250000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.684511970000000, 0.684511970000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.649933750000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.315488030000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.315488030000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.649933750000000, 0.000000000000000 ] mass: 87.620000 - symbol: I # 10 coordinates: [ 0.133593300000000, 0.229785030000000, 0.743090450000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.212899940000000, 0.436460070000000, 0.236906820000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.466028910000000, 0.570067540000000, 0.752908810000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.104038630000000, 0.533971090000000, 0.752908810000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.563539930000000, 0.776439860000000, 0.236906820000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.770214970000000, 0.903808250000000, 0.743090450000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.223560140000000, 0.787100060000000, 0.236906820000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.866406700000000, 0.096191750000000, 0.256909550000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.429932460000000, 0.895961370000000, 0.752908810000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.096191750000000, 0.866406700000000, 0.743090450000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.787100060000000, 0.223560140000000, 0.763093180000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.533971090000000, 0.104038630000000, 0.247091190000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.895961370000000, 0.429932460000000, 0.247091190000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.436460070000000, 0.212899940000000, 0.763093180000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.229785030000000, 0.133593300000000, 0.256909550000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.776439860000000, 0.563539930000000, 0.763093180000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.570067540000000, 0.466028910000000, 0.247091190000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.903808250000000, 0.770214970000000, 0.256909550000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.070171057164925, 0.040513278772021, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.081026557544042, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137487970111963 ] # c*unit_cell: lattice: - [ 14.250889760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.125444880000000, 12.341632550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.273363620000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494833320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505166680000000 ] mass: 137.327000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.350066250000000, 0.350066250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.684511970000000, 0.684511970000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.649933750000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.315488030000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.315488030000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.649933750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.133593300000000, 0.229785030000000, 0.743090450000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.212899940000000, 0.436460070000000, 0.236906820000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.466028910000000, 0.570067540000000, 0.752908810000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.104038630000000, 0.533971090000000, 0.752908810000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.563539930000000, 0.776439860000000, 0.236906820000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.770214970000000, 0.903808250000000, 0.743090450000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.223560140000000, 0.787100060000000, 0.236906820000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.866406700000000, 0.096191750000000, 0.256909550000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.429932460000000, 0.895961370000000, 0.752908810000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.096191750000000, 0.866406700000000, 0.743090450000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.787100060000000, 0.223560140000000, 0.763093180000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.533971090000000, 0.104038630000000, 0.247091190000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.895961370000000, 0.429932460000000, 0.247091190000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.436460070000000, 0.212899940000000, 0.763093180000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.229785030000000, 0.133593300000000, 0.256909550000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.776439860000000, 0.563539930000000, 0.763093180000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.570067540000000, 0.466028910000000, 0.247091190000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.903808250000000, 0.770214970000000, 0.256909550000000 ] mass: 126.904470 reduced_to: 27supercell: lattice: - [ 14.250889760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.125444880000000, 12.341632550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.546727239999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247416660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747416660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252583340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.752583340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.350066250000000, 0.350066250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.350066250000000, 0.350066250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.684511970000000, 0.684511970000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.684511970000000, 0.684511970000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.649933750000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.649933750000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.315488030000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.315488030000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.315488030000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.315488030000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.649933750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.649933750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.133593300000000, 0.229785030000000, 0.371545225000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.133593300000000, 0.229785030000000, 0.871545225000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.212899940000000, 0.436460070000000, 0.118453410000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.212899940000000, 0.436460070000000, 0.618453410000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.466028910000000, 0.570067540000000, 0.376454405000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.466028910000000, 0.570067540000000, 0.876454405000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.104038630000000, 0.533971090000000, 0.376454405000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.104038630000000, 0.533971090000000, 0.876454405000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.563539930000000, 0.776439860000000, 0.118453410000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.563539930000000, 0.776439860000000, 0.618453410000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.770214970000000, 0.903808250000000, 0.371545225000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.770214970000000, 0.903808250000000, 0.871545225000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.223560140000000, 0.787100060000000, 0.118453410000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.223560140000000, 0.787100060000000, 0.618453410000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.866406700000000, 0.096191750000000, 0.128454775000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.866406700000000, 0.096191750000000, 0.628454775000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.429932460000000, 0.895961370000000, 0.376454405000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.429932460000000, 0.895961370000000, 0.876454405000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.096191750000000, 0.866406700000000, 0.371545225000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.096191750000000, 0.866406700000000, 0.871545225000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.787100060000000, 0.223560140000000, 0.381546590000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.787100060000000, 0.223560140000000, 0.881546590000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.533971090000000, 0.104038630000000, 0.123545595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.533971090000000, 0.104038630000000, 0.623545595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.895961370000000, 0.429932460000000, 0.123545595000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.895961370000000, 0.429932460000000, 0.623545595000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.436460070000000, 0.212899940000000, 0.381546590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.436460070000000, 0.212899940000000, 0.881546590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.229785030000000, 0.133593300000000, 0.128454775000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.229785030000000, 0.133593300000000, 0.628454775000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.776439860000000, 0.563539930000000, 0.381546590000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.776439860000000, 0.563539930000000, 0.881546590000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.570067540000000, 0.466028910000000, 0.123545595000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.570067540000000, 0.466028910000000, 0.623545595000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.903808250000000, 0.770214970000000, 0.128454775000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.903808250000000, 0.770214970000000, 0.628454775000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Ba) - [ 2.688198730000000, -0.005400880000000, 0.000000000000000 ] - [ 0.005400880000000, 2.688198730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.220552270000000 ]- # 2 (Ba) - [ 2.674878840000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.674878840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.204416470000000 ]- # 3 (Ba) - [ 2.688198730003294, 0.005400879994294, 0.000000000000000 ] - [ -0.005400880005705, 2.688198729996706, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.220552270000000 ]- # 4 (Sr) - [ 2.530000260000000, 0.055070250000000, -0.015266960000000 ] - [ 0.055070250000000, 2.593589910000000, 0.008814380000000 ] - [ -0.171619930000000, 0.099084810000000, 2.461692010000000 ]- # 5 (Sr) - [ 2.525046740000000, -0.043526580000000, -0.016175320000000 ] - [ -0.043526580000000, 2.474786580000000, 0.009338830000000 ] - [ -0.184649070000000, 0.106607190000000, 2.339203100000000 ]- # 6 (Sr) - [ 2.625384732992760, 0.000000001197663, 0.000000003006766 ] - [ 0.000000001120098, 2.498205437007240, -0.017628765207872 ] - [ 0.000000002350414, -0.198169624071037, 2.461692010000000 ]- # 7 (Sr) - [ 2.525046744019856, 0.043526577617829, 0.016175324015929 ] - [ 0.043526577740442, 2.474786575980144, 0.009338823044208 ] - [ 0.184649069831093, 0.106607190292555, 2.339203100000000 ]- # 8 (Sr) - [ 2.449656495980144, 0.000000002290212, -0.000000004015929 ] - [ 0.000000002351518, 2.550176824019855, -0.018677653044208 ] - [ 0.000000000168907, -0.213214380292555, 2.339203100000000 ]- # 9 (Sr) - [ 2.530000262007240, -0.055070251081315, 0.015266956993234 ] - [ -0.055070251236446, 2.593589907992760, 0.008814385207872 ] - [ 0.171619927649586, 0.099084814071037, 2.461692010000000 ]- # 10 (I) - [ -1.298551090000000, -0.060317420000000, -0.556071430000000 ] - [ -0.055597930000000, -1.279964100000000, 0.268804740000000 ] - [ -0.571513690000000, 0.245349610000000, -1.169201000000000 ]- # 11 (I) - [ -1.294421290000000, -0.038581790000000, 0.573141340000000 ] - [ -0.010625720000000, -1.287860900000000, -0.274091330000000 ] - [ 0.597773890000000, -0.265960010000000, -1.166360330000000 ]- # 12 (I) - [ -1.308773730000000, -0.033364130000000, -0.004729350000000 ] - [ -0.017121190000000, -1.275899400000000, 0.644175100000000 ] - [ 0.018068060000000, 0.666627550000000, -1.172473060000000 ]- # 13 (I) - [ -1.262257197675953, -0.009735142464258, 0.560236675692503 ] - [ 0.006507797569023, -1.322415932324046, -0.317991812753728 ] - [ 0.568282363569153, -0.348961173946082, -1.172473060000000 ]- # 14 (I) - [ -1.310808474367013, 0.001164574686142, -0.049200615430103 ] - [ 0.029120644742124, -1.271473715632987, 0.633400625748609 ] - [ -0.068558819787029, 0.650667379094467, -1.166360330000000 ]- # 15 (I) - [ -1.334803666395721, 0.034667495195544, 0.045243981666271 ] - [ 0.039386985329329, -1.243711523604278, -0.615974355037884 ] - [ 0.073277849781758, -0.617620178802022, -1.169201000000000 ]- # 16 (I) - [ -1.268193520632986, -0.004516889708591, -0.523940724569897 ] - [ 0.023439180339389, -1.314088669367014, -0.359309295748609 ] - [ -0.529215070212971, -0.384707369094467, -1.166360330000000 ]- # 17 (I) - [ -1.334803666395721, -0.034667495195544, -0.045243981666271 ] - [ -0.039386985329329, -1.243711523604278, -0.615974355037884 ] - [ -0.073277849781758, -0.617620178802022, -1.169201000000000 ]- # 18 (I) - [ -1.305978767324046, 0.018734862428085, -0.555507325692503 ] - [ 0.034977802501466, -1.278694362675953, -0.326183287246272 ] - [ -0.586350423569153, -0.317666376053918, -1.172473060000000 ]- # 19 (I) - [ -1.234418028604279, 0.018570689686993, 0.510827448333729 ] - [ 0.023290179798106, -1.344097161395722, 0.347169615037884 ] - [ 0.498235840218242, 0.372270568802022, -1.169201000000000 ]- # 20 (I) - [ -1.310808474367013, -0.001164574686142, 0.049200615430103 ] - [ -0.029120644742124, -1.271473715632987, 0.633400625748609 ] - [ 0.068558819787029, 0.650667379094467, -1.166360330000000 ]- # 21 (I) - [ -1.305978767324046, -0.018734862428085, 0.555507325692503 ] - [ -0.034977802501466, -1.278694362675953, -0.326183287246272 ] - [ 0.586350423569153, -0.317666376053918, -1.172473060000000 ]- # 22 (I) - [ -1.308773730000000, 0.033364130000000, 0.004729350000000 ] - [ 0.017121190000000, -1.275899400000000, 0.644175100000000 ] - [ -0.018068060000000, 0.666627550000000, -1.172473060000000 ]- # 23 (I) - [ -1.268193520632986, 0.004516889708591, 0.523940724569897 ] - 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