# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10379ced-3489-49d9-b3b9-51f7e835ae58/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 SrCa2I6 / P2_1/c (14) / materials id 780454](https://mdr.nims.go.jp/datasets/61766543-3761-41df-b8dd-bab4fc24bb21) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.851054370000000, 0.000000000000000, -0.019932430000000 ] # a - [ 0.000000000000000, 7.145300410000000, 0.000000000000000 ] # b - [ -3.824172420000000, 0.000000000000000, 23.678800070000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.890021180000000, 0.003138450000000, 0.584885060000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.890021180000000, 0.496861550000000, 0.084885060000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.109978820000000, 0.503138450000000, 0.915114940000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.109978820000000, 0.996861550000000, 0.415114940000000 ] mass: 87.620000 - symbol: Ca # 5 coordinates: [ 0.746023660000000, 0.519478660000000, 0.751850820000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.598939540000000, 0.012419230000000, 0.915219000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.746023660000000, 0.980521340000000, 0.251850820000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.598939540000000, 0.487580770000000, 0.415219000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.401060460000000, 0.512419230000000, 0.584781000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.253976340000000, 0.019478660000000, 0.748149180000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.401060460000000, 0.987580770000000, 0.084781000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.253976340000000, 0.480521340000000, 0.248149180000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.015818150000000, 0.258514360000000, 0.801466340000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.818527870000000, 0.758640650000000, 0.859536900000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.876133940000000, 0.243556440000000, 0.972268240000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.015818150000000, 0.241485640000000, 0.301466340000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.818527870000000, 0.741359350000000, 0.359536900000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.876133940000000, 0.256443560000000, 0.472268240000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.613929460000000, 0.744724980000000, 0.520542120000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.672818740000000, 0.277225990000000, 0.644716360000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.477846530000000, 0.764758510000000, 0.691475730000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.522153470000000, 0.264758510000000, 0.808524270000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.613929460000000, 0.755275020000000, 0.020542120000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.327181260000000, 0.777225990000000, 0.855283640000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.672818740000000, 0.222774010000000, 0.144716360000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.386070540000000, 0.244724980000000, 0.979457880000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.477846530000000, 0.735241490000000, 0.191475730000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.522153470000000, 0.235241490000000, 0.308524270000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.327181260000000, 0.722774010000000, 0.355283640000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.386070540000000, 0.255275020000000, 0.479457880000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.123866060000000, 0.743556440000000, 0.527731760000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.181472130000000, 0.258640650000000, 0.640463100000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.984181850000000, 0.758514360000000, 0.698533660000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.123866060000000, 0.756443560000000, 0.027731760000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.181472130000000, 0.241359350000000, 0.140463100000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.984181850000000, 0.741485640000000, 0.198533660000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.113021996054557, 0.000000000000000, 0.018253272922929 ] # a* - [ 0.000000000000000, 0.139952128338856, 0.000000000000000 ] # b* - [ 0.000095140083879, 0.000000000000000, 0.042247235042633 ] # c*unit_cell: lattice: - [ 8.851054370000000, 0.000000000000000, -0.019932430000000 ] # a - [ 0.000000000000000, 7.145300410000000, 0.000000000000000 ] # b - [ -3.824172420000000, 0.000000000000000, 23.678800070000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.890021180000000, 0.003138450000000, 0.584885060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.890021180000000, 0.496861550000000, 0.084885060000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.109978820000000, 0.503138450000000, 0.915114940000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.109978820000000, 0.996861550000000, 0.415114940000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.746023660000000, 0.519478660000000, 0.751850820000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.598939540000000, 0.012419230000000, 0.915219000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.746023660000000, 0.980521340000000, 0.251850820000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.598939540000000, 0.487580770000000, 0.415219000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.401060460000000, 0.512419230000000, 0.584781000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.253976340000000, 0.019478660000000, 0.748149180000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.401060460000000, 0.987580770000000, 0.084781000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.253976340000000, 0.480521340000000, 0.248149180000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.015818150000000, 0.258514360000000, 0.801466340000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.818527870000000, 0.758640650000000, 0.859536900000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.876133940000000, 0.243556440000000, 0.972268240000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.015818150000000, 0.241485640000000, 0.301466340000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.818527870000000, 0.741359350000000, 0.359536900000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.876133940000000, 0.256443560000000, 0.472268240000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.613929460000000, 0.744724980000000, 0.520542120000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.672818740000000, 0.277225990000000, 0.644716360000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.477846530000000, 0.764758510000000, 0.691475730000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.522153470000000, 0.264758510000000, 0.808524270000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.613929460000000, 0.755275020000000, 0.020542120000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.327181260000000, 0.777225990000000, 0.855283640000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.672818740000000, 0.222774010000000, 0.144716360000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.386070540000000, 0.244724980000000, 0.979457880000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.477846530000000, 0.735241490000000, 0.191475730000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.522153470000000, 0.235241490000000, 0.308524270000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.327181260000000, 0.722774010000000, 0.355283640000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.386070540000000, 0.255275020000000, 0.479457880000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.123866060000000, 0.743556440000000, 0.527731760000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.181472130000000, 0.258640650000000, 0.640463100000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.984181850000000, 0.758514360000000, 0.698533660000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.123866060000000, 0.756443560000000, 0.027731760000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.181472130000000, 0.241359350000000, 0.140463100000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.984181850000000, 0.741485640000000, 0.198533660000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 17.702108740000000, 0.000000000000000, -0.039864860000000 ] # a - [ 0.000000000000000, 14.290600820000000, 0.000000000000000 ] # b - [ -3.824172420000000, 0.000000000000000, 23.678800070000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.445010590000000, 0.001569225000000, 0.584885060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.945010590000000, 0.001569225000000, 0.584885060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.445010590000000, 0.501569225000000, 0.584885060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.945010590000000, 0.501569225000000, 0.584885060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.445010590000000, 0.248430775000000, 0.084885060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.945010590000000, 0.248430775000000, 0.084885060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.445010590000000, 0.748430775000000, 0.084885060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.945010590000000, 0.748430775000000, 0.084885060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.054989410000000, 0.251569225000000, 0.915114940000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.554989410000000, 0.251569225000000, 0.915114940000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.054989410000000, 0.751569225000000, 0.915114940000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.554989410000000, 0.751569225000000, 0.915114940000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.054989410000000, 0.498430775000000, 0.415114940000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.554989410000000, 0.498430775000000, 0.415114940000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.054989410000000, 0.998430775000000, 0.415114940000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.554989410000000, 0.998430775000000, 0.415114940000000 ] mass: 87.620000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.373011830000000, 0.259739330000000, 0.751850820000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.873011830000000, 0.259739330000000, 0.751850820000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.373011830000000, 0.759739330000000, 0.751850820000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.873011830000000, 0.759739330000000, 0.751850820000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.299469770000000, 0.006209615000000, 0.915219000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.799469770000000, 0.006209615000000, 0.915219000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.299469770000000, 0.506209615000000, 0.915219000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.799469770000000, 0.506209615000000, 0.915219000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.373011830000000, 0.490260670000000, 0.251850820000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.873011830000000, 0.490260670000000, 0.251850820000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.373011830000000, 0.990260670000000, 0.251850820000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.873011830000000, 0.990260670000000, 0.251850820000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.299469770000000, 0.243790385000000, 0.415219000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.799469770000000, 0.243790385000000, 0.415219000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.299469770000000, 0.743790385000000, 0.415219000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.799469770000000, 0.743790385000000, 0.415219000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.200530230000000, 0.256209615000000, 0.584781000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.700530230000000, 0.256209615000000, 0.584781000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.200530230000000, 0.756209615000000, 0.584781000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.700530230000000, 0.756209615000000, 0.584781000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.126988170000000, 0.009739330000000, 0.748149180000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.626988170000000, 0.009739330000000, 0.748149180000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.126988170000000, 0.509739330000000, 0.748149180000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.626988170000000, 0.509739330000000, 0.748149180000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.200530230000000, 0.493790385000000, 0.084781000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.700530230000000, 0.493790385000000, 0.084781000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.200530230000000, 0.993790385000000, 0.084781000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.700530230000000, 0.993790385000000, 0.084781000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.126988170000000, 0.240260670000000, 0.248149180000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.626988170000000, 0.240260670000000, 0.248149180000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.126988170000000, 0.740260670000000, 0.248149180000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.626988170000000, 0.740260670000000, 0.248149180000000 ] mass: 40.078000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.007909075000000, 0.129257180000000, 0.801466340000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.507909075000000, 0.129257180000000, 0.801466340000000 ] mass: 126.904470 reduced_to: 49 - 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