# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d39391d0-e7f1-413d-bfe8-5da97105953e/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 Sr3Co(CN)3 / P6_3/m (176) / materials id 862670](https://mdr.nims.go.jp/datasets/99e96e4c-f126-4453-ad69-9a681bce979d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.636654790000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.318327430000000, 7.479562440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.343175860000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.373131610000000, 0.309032610000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.690967390000000, 0.064099010000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.309032610000000, 0.935900990000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.626868390000000, 0.690967390000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.935900990000000, 0.626868390000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.064099010000000, 0.373131610000000, 0.250000000000000 ] mass: 87.620000 - symbol: Co # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 58.933195 - symbol: Co # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 58.933195 - symbol: C # 9 coordinates: [ 0.147934930000000, 0.452584210000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.547415790000000, 0.695350710000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.452584210000000, 0.304649290000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.852065070000000, 0.547415790000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.304649290000000, 0.852065070000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.695350710000000, 0.147934930000000, 0.250000000000000 ] mass: 12.010700 - symbol: N # 15 coordinates: [ 0.019521910000000, 0.296895850000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.703104150000000, 0.722626060000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.296895850000000, 0.277373940000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.722626060000000, 0.019521910000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.980478090000000, 0.703104150000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.277373940000000, 0.980478090000000, 0.750000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.115785569950521, 0.066848830626985, 0.000000000000000 ] # a* - [ -0.000000000619210, 0.133697660170352, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187154611078064 ] # c*unit_cell: lattice: - [ 8.636654790000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.318327430000000, 7.479562440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.343175860000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.373131610000000, 0.309032610000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.690967390000000, 0.064099010000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.309032610000000, 0.935900990000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.626868390000000, 0.690967390000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.935900990000000, 0.626868390000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.064099010000000, 0.373131610000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Co # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 58.933195 reduced_to: 7 - symbol: Co # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 58.933195 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.147934930000000, 0.452584210000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.547415790000000, 0.695350710000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.452584210000000, 0.304649290000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.852065070000000, 0.547415790000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 12 - symbol: C # 13 coordinates: [ 0.304649290000000, 0.852065070000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.695350710000000, 0.147934930000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.019521910000000, 0.296895850000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.703104150000000, 0.722626060000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.296895850000000, 0.277373940000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.722626060000000, 0.019521910000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.980478090000000, 0.703104150000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.277373940000000, 0.980478090000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 8.636654790000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.318327430000000, 7.479562440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.686351719999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.373131610000000, 0.309032610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.373131610000000, 0.309032610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.690967390000000, 0.064099010000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.690967390000000, 0.064099010000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.309032610000000, 0.935900990000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.309032610000000, 0.935900990000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.626868390000000, 0.690967390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.626868390000000, 0.690967390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.935900990000000, 0.626868390000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.935900990000000, 0.626868390000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.064099010000000, 0.373131610000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.064099010000000, 0.373131610000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Co # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375000000000000 ] mass: 58.933195 reduced_to: 13 - symbol: Co # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875000000000000 ] mass: 58.933195 reduced_to: 13 - symbol: Co # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125000000000000 ] mass: 58.933195 reduced_to: 15 - symbol: Co # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625000000000000 ] mass: 58.933195 reduced_to: 15 - symbol: C # 17 coordinates: [ 0.147934930000000, 0.452584210000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.147934930000000, 0.452584210000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.547415790000000, 0.695350710000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.547415790000000, 0.695350710000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.452584210000000, 0.304649290000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.452584210000000, 0.304649290000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.852065070000000, 0.547415790000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.852065070000000, 0.547415790000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 25 coordinates: [ 0.304649290000000, 0.852065070000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.304649290000000, 0.852065070000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.695350710000000, 0.147934930000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.695350710000000, 0.147934930000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.019521910000000, 0.296895850000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.019521910000000, 0.296895850000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.703104150000000, 0.722626060000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.703104150000000, 0.722626060000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.296895850000000, 0.277373940000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.296895850000000, 0.277373940000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.722626060000000, 0.019521910000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.722626060000000, 0.019521910000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.980478090000000, 0.703104150000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.980478090000000, 0.703104150000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.277373940000000, 0.980478090000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.277373940000000, 0.980478090000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 39born_effective_charge:- # 1 (Sr) - [ 1.662622180000000, -1.423710740000000, 0.000000000000000 ] - [ -1.045261870000000, 3.033504010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 2 (Sr) - [ 1.621687051938057, 1.021627965046436, 0.000000000000000 ] - [ 1.400076829717735, 3.074439138061944, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 3 (Sr) - [ 1.621687051938057, 1.021627965046436, 0.000000000000000 ] - [ 1.400076829717735, 3.074439138061944, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 4 (Sr) - [ 1.662622180000000, -1.423710740000000, 0.000000000000000 ] - [ -1.045261870000000, 3.033504010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 5 (Sr) - [ 3.759880053089189, -0.165590526731013, 0.000000000000000 ] - [ 0.212858340730723, 0.936246136910811, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 6 (Sr) - [ 3.759880053089189, -0.165590526731013, 0.000000000000000 ] - [ 0.212858340730723, 0.936246136910811, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375464400000000 ]- # 7 (Co) - [ -3.274279620000000, -0.024684460000000, 0.000000000000000 ] - [ 0.024684460000000, -3.274279620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.886823150000000 ]- # 8 (Co) - [ -3.274279620000000, -0.024684460000000, 0.000000000000000 ] - [ 0.024684460000000, -3.274279620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.886823150000000 ]- # 9 (C) - [ 0.808212760000000, 1.573191690000000, 0.000000000000000 ] - [ 0.948299440000000, 3.138767270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 10 (C) - [ 3.647966329181468, 0.691233047182943, 0.000000000000000 ] - [ 0.066340799376014, 0.299013700818532, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 11 (C) - [ 3.647966329181468, 0.691233047182943, 0.000000000000000 ] - [ 0.066340799376014, 0.299013700818532, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 12 (C) - [ 0.808212760000000, 1.573191690000000, 0.000000000000000 ] - [ 0.948299440000000, 3.138767270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 13 (C) - [ 1.464290955773545, -1.327086365448136, 0.000000000000000 ] - [ -1.951978609069749, 2.482689074226456, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 14 (C) - [ 1.464290955773545, -1.327086365448136, 0.000000000000000 ] - [ -1.951978609069749, 2.482689074226456, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453819130000000 ]- # 15 (N) - [ -2.454889660000000, -1.720227140000000, 0.000000000000000 ] - [ -1.490240070000000, -4.005363480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.533675810000000 ]- # 16 (N) - [ -5.007918105821770, 0.016248411318767, 0.000000000000000 ] - [ 0.246235477292491, -1.452335034178230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.533675810000000 ]- # 17 (N) - [ -5.007918105821770, 0.016248411318767, 0.000000000000000 ] - [ 0.246235477292491, -1.452335034178230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.533675810000000 ]- # 18 (N) - [ -2.227571944161673, 1.358998128660396, 0.000000000000000 ] - [ 1.588985191977145, -4.232681195838327, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.533675810000000 ]- # 19 (N) - [ -2.454889660000000, -1.720227140000000, 0.000000000000000 ] - [ -1.490240070000000, -4.005363480000000, 0.000000000000000 ] - 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