# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fb63dc6-1179-4733-ad1b-b8a0a2cd167f/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 / C2/c (15) / materials id 754667](https://mdr.nims.go.jp/datasets/9e5a8346-3958-4159-94cb-fb11bc575efe) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.459948485000000, -7.571210425000000, 0.064217200000000 ] # a - [ 4.459948485000000, 7.571210425000000, 0.064217200000000 ] # b - [ -1.015371980000000, 0.000000000000000, 11.528663320000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.025366760000000, 0.974633240000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.974633240000000, 0.025366760000000, 0.250000000000000 ] mass: 137.327000 - symbol: Sr # 3 coordinates: [ 0.292699800000000, 0.596081800000000, 0.443829600000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.403918200000000, 0.707300200000000, 0.056170400000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.596081800000000, 0.292699800000000, 0.943829600000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.707300200000000, 0.403918200000000, 0.556170400000000 ] mass: 87.620000 - symbol: I # 7 coordinates: [ 0.295503260000000, 0.393019640000000, 0.866293340000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.931127750000000, 0.552050670000000, 0.804984560000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.031230460000000, 0.766979200000000, 0.466956510000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.233020800000000, 0.968769540000000, 0.033043490000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.447949330000000, 0.068872250000000, 0.695015440000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.606980360000000, 0.704496740000000, 0.633706660000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.393019640000000, 0.295503260000000, 0.366293340000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.552050670000000, 0.931127750000000, 0.304984560000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.766979200000000, 0.031230460000000, 0.966956510000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.968769540000000, 0.233020800000000, 0.533043490000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.068872250000000, 0.447949330000000, 0.195015440000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.704496740000000, 0.606980360000000, 0.133706660000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.111966928309672, -0.066039638569417, 0.009861341123136 ] # a* - [ 0.111966928309672, 0.066039638569417, 0.009861341123136 ] # b* - [ -0.001247361021667, 0.000000000000000, 0.086630465028591 ] # c*unit_cell: lattice: - [ 8.919896970000000, 0.000000000000000, 0.128434400000000 ] # a - [ 0.000000000000000, 15.142420850000001, 0.000000000000000 ] # b - [ -1.015371980000000, 0.000000000000000, 11.528663320000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.974633240000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.025366760000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.474633240000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.525366760000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.944390800000000, 0.651691000000000, 0.443829600000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.055609200000000, 0.651691000000000, 0.056170400000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.944390800000000, 0.348309000000000, 0.943829600000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.055609200000000, 0.348309000000000, 0.556170400000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.444390800000000, 0.151691000000000, 0.443829600000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 10 coordinates: [ 0.555609200000000, 0.151691000000000, 0.056170400000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 11 coordinates: [ 0.444390800000000, 0.848309000000000, 0.943829600000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.555609200000000, 0.848309000000000, 0.556170400000000 ] mass: 87.620000 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.844261450000000, 0.548758190000000, 0.866293340000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.241589210000000, 0.310461460000000, 0.804984560000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.899104830000000, 0.867874370000000, 0.466956510000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.100895170000000, 0.867874370000000, 0.033043490000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.758410790000000, 0.310461460000000, 0.695015440000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.155738550000000, 0.548758190000000, 0.633706660000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.844261450000000, 0.451241810000000, 0.366293340000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.241589210000000, 0.689538540000000, 0.304984560000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.899104830000000, 0.132125630000000, 0.966956510000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.100895170000000, 0.132125630000000, 0.533043490000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.758410790000000, 0.689538540000000, 0.195015440000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.155738550000000, 0.451241810000000, 0.133706660000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.344261450000000, 0.048758190000000, 0.866293340000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 26 coordinates: [ 0.741589210000000, 0.810461460000000, 0.804984560000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 27 coordinates: [ 0.399104830000000, 0.367874370000000, 0.466956510000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 28 coordinates: [ 0.600895170000000, 0.367874370000000, 0.033043490000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 29 coordinates: [ 0.258410790000000, 0.810461460000000, 0.695015440000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 30 coordinates: [ 0.655738550000000, 0.048758190000000, 0.633706660000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 31 coordinates: [ 0.344261450000000, 0.951241810000000, 0.366293340000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 32 coordinates: [ 0.741589210000000, 0.189538540000000, 0.304984560000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 33 coordinates: [ 0.399104830000000, 0.632125630000000, 0.966956510000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 34 coordinates: [ 0.600895170000000, 0.632125630000000, 0.533043490000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 35 coordinates: [ 0.258410790000000, 0.189538540000000, 0.195015440000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 36 coordinates: [ 0.655738550000000, 0.951241810000000, 0.133706660000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 17.839793940000000, 0.000000000000000, 0.256868800000000 ] # a - [ 0.000000000000000, 15.142420850000001, 0.000000000000000 ] # b - [ -2.030743960000000, 0.000000000000000, 23.057326639999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.974633240000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.974633240000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.974633240000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.974633240000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.025366760000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.025366760000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.025366760000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.025366760000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.474633240000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.474633240000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.474633240000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.474633240000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.525366760000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.525366760000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.525366760000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.525366760000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Sr # 17 coordinates: [ 0.472195400000000, 0.651691000000000, 0.221914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.972195400000000, 0.651691000000000, 0.221914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.472195400000000, 0.651691000000000, 0.721914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.972195400000000, 0.651691000000000, 0.721914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.027804600000000, 0.651691000000000, 0.028085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.527804600000000, 0.651691000000000, 0.028085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.027804600000000, 0.651691000000000, 0.528085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.527804600000000, 0.651691000000000, 0.528085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.472195400000000, 0.348309000000000, 0.471914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.972195400000000, 0.348309000000000, 0.471914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.472195400000000, 0.348309000000000, 0.971914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.972195400000000, 0.348309000000000, 0.971914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.027804600000000, 0.348309000000000, 0.278085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.527804600000000, 0.348309000000000, 0.278085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.027804600000000, 0.348309000000000, 0.778085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.527804600000000, 0.348309000000000, 0.778085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.222195400000000, 0.151691000000000, 0.221914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 34 coordinates: [ 0.722195400000000, 0.151691000000000, 0.221914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 35 coordinates: [ 0.222195400000000, 0.151691000000000, 0.721914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 36 coordinates: [ 0.722195400000000, 0.151691000000000, 0.721914800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 37 coordinates: [ 0.277804600000000, 0.151691000000000, 0.028085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 38 coordinates: [ 0.777804600000000, 0.151691000000000, 0.028085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 39 coordinates: [ 0.277804600000000, 0.151691000000000, 0.528085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 40 coordinates: [ 0.777804600000000, 0.151691000000000, 0.528085200000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 41 coordinates: [ 0.222195400000000, 0.848309000000000, 0.471914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 42 coordinates: [ 0.722195400000000, 0.848309000000000, 0.471914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 43 coordinates: [ 0.222195400000000, 0.848309000000000, 0.971914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 44 coordinates: [ 0.722195400000000, 0.848309000000000, 0.971914800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 45 coordinates: [ 0.277804600000000, 0.848309000000000, 0.278085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 46 coordinates: [ 0.777804600000000, 0.848309000000000, 0.278085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 47 coordinates: [ 0.277804600000000, 0.848309000000000, 0.778085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 48 coordinates: [ 0.777804600000000, 0.848309000000000, 0.778085200000000 ] mass: 87.620000 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.422130725000000, 0.548758190000000, 0.433146670000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.922130725000000, 0.548758190000000, 0.433146670000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.422130725000000, 0.548758190000000, 0.933146670000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.922130725000000, 0.548758190000000, 0.933146670000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.120794605000000, 0.310461460000000, 0.402492280000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.620794605000000, 0.310461460000000, 0.402492280000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.120794605000000, 0.310461460000000, 0.902492280000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.620794605000000, 0.310461460000000, 0.902492280000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.449552415000000, 0.867874370000000, 0.233478255000000 ] mass: 126.904470 reduced_to: 57 - 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