# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a98d647f-c04f-404c-b7bf-dc83937361c5/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 Sr6Cu3N5 / P4_2mc (105) / materials id 29136](https://mdr.nims.go.jp/datasets/0d573165-cb28-414d-bd6d-760e500fe731) ## 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: "P4_2mc" number: 105 Hall_symbol: "P 4c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.577199419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.577199419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.238551160000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.632210050000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.132210050000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.280484520000000, 0.500000000000000, 0.239545380000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.280484520000000, 0.739545380000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.719515480000000, 0.739545380000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.719515480000000, 0.500000000000000, 0.239545380000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.212704410000000, 0.000000000000000, 0.484864260000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.212704410000000, 0.984864260000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.787295590000000, 0.984864260000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.787295590000000, 0.000000000000000, 0.484864260000000 ] mass: 14.006700 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.972166860000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472166860000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.859588590000000, 0.500000000000000, 0.432935700000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.859588590000000, 0.932935700000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.140411410000000, 0.932935700000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.140411410000000, 0.500000000000000, 0.432935700000000 ] mass: 63.546000 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.501749740000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.001749740000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.024331660000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.524331660000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.803550720000000, 0.765722870000000, 0.711287760000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.196449280000000, 0.234277130000000, 0.711287760000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.765722870000000, 0.196449280000000, 0.211287760000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.234277130000000, 0.803550720000000, 0.211287760000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.234277130000000, 0.196449280000000, 0.211287760000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.803550720000000, 0.234277130000000, 0.711287760000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.196449280000000, 0.765722870000000, 0.711287760000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.765722870000000, 0.803550720000000, 0.211287760000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.116588171853418, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116588171853418, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138149192828251 ] # c*unit_cell: lattice: - [ 8.577199419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.577199419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.238551160000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.632210050000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.132210050000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.280484520000000, 0.500000000000000, 0.239545380000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.280484520000000, 0.739545380000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.719515480000000, 0.739545380000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.719515480000000, 0.500000000000000, 0.239545380000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.212704410000000, 0.000000000000000, 0.484864260000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.212704410000000, 0.984864260000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.787295590000000, 0.984864260000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.787295590000000, 0.000000000000000, 0.484864260000000 ] mass: 14.006700 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.972166860000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472166860000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.859588590000000, 0.500000000000000, 0.432935700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.859588590000000, 0.932935700000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.140411410000000, 0.932935700000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.140411410000000, 0.500000000000000, 0.432935700000000 ] mass: 63.546000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.501749740000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.001749740000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.024331660000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.524331660000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.803550720000000, 0.765722870000000, 0.711287760000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.196449280000000, 0.234277130000000, 0.711287760000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.765722870000000, 0.196449280000000, 0.211287760000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.234277130000000, 0.803550720000000, 0.211287760000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.234277130000000, 0.196449280000000, 0.211287760000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.803550720000000, 0.234277130000000, 0.711287760000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.196449280000000, 0.765722870000000, 0.711287760000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.765722870000000, 0.803550720000000, 0.211287760000000 ] mass: 87.620000 reduced_to: 28supercell: lattice: - [ 8.577199419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.577199419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.477102320000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.316105025000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.816105025000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.066105025000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.566105025000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.280484520000000, 0.500000000000000, 0.119772690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.280484520000000, 0.500000000000000, 0.619772690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.280484520000000, 0.369772690000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.280484520000000, 0.869772690000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.500000000000000, 0.719515480000000, 0.369772690000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.719515480000000, 0.869772690000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.719515480000000, 0.500000000000000, 0.119772690000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.719515480000000, 0.500000000000000, 0.619772690000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.212704410000000, 0.000000000000000, 0.242432130000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.212704410000000, 0.000000000000000, 0.742432130000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.212704410000000, 0.492432130000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.212704410000000, 0.992432130000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.787295590000000, 0.492432130000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.787295590000000, 0.992432130000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.787295590000000, 0.000000000000000, 0.242432130000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.787295590000000, 0.000000000000000, 0.742432130000000 ] mass: 14.006700 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.486083430000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.986083430000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236083430000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736083430000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.859588590000000, 0.500000000000000, 0.216467850000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.859588590000000, 0.500000000000000, 0.716467850000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.500000000000000, 0.859588590000000, 0.466467850000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.859588590000000, 0.966467850000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.140411410000000, 0.466467850000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.140411410000000, 0.966467850000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.140411410000000, 0.500000000000000, 0.216467850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.140411410000000, 0.500000000000000, 0.716467850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250874870000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750874870000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000874870000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500874870000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.012165830000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.512165830000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.262165830000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.762165830000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.803550720000000, 0.765722870000000, 0.355643880000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.803550720000000, 0.765722870000000, 0.855643880000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.196449280000000, 0.234277130000000, 0.355643880000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.196449280000000, 0.234277130000000, 0.855643880000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.765722870000000, 0.196449280000000, 0.105643880000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.765722870000000, 0.196449280000000, 0.605643880000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.234277130000000, 0.803550720000000, 0.105643880000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.234277130000000, 0.803550720000000, 0.605643880000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 49 coordinates: [ 0.234277130000000, 0.196449280000000, 0.105643880000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.234277130000000, 0.196449280000000, 0.605643880000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.803550720000000, 0.234277130000000, 0.355643880000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.803550720000000, 0.234277130000000, 0.855643880000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.196449280000000, 0.765722870000000, 0.355643880000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.196449280000000, 0.765722870000000, 0.855643880000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.765722870000000, 0.803550720000000, 0.105643880000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.765722870000000, 0.803550720000000, 0.605643880000000 ] mass: 87.620000 reduced_to: 55born_effective_charge:- # 1 (N) - [ -2.263106960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.039027920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.123924280000000 ]- # 2 (N) - [ -2.039027920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.263106960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.123924280000000 ]- # 3 (N) - [ -3.051031000000000, 0.000000000000000, 1.196344490000000 ] - [ 0.000000000000000, -2.478463040000000, 0.000000000000000 ] - [ 0.686623610000000, 0.000000000000000, -2.813607570000000 ]- # 4 (N) - [ -2.478463040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.051031000000000, 1.196344490000000 ] - [ 0.000000000000000, 0.686623610000000, -2.813607570000000 ]- # 5 (N) - [ -2.478463040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.051031000000000, -1.196344490000000 ] - [ 0.000000000000000, -0.686623610000000, -2.813607570000000 ]- # 6 (N) - [ -3.051031000000000, 0.000000000000000, -1.196344490000000 ] - [ 0.000000000000000, -2.478463040000000, 0.000000000000000 ] - [ -0.686623610000000, 0.000000000000000, -2.813607570000000 ]- # 7 (N) - [ -4.124037760000000, 0.000000000000000, -0.139620700000000 ] - [ 0.000000000000000, -2.061568170000000, 0.000000000000000 ] - [ 0.069580430000000, 0.000000000000000, -2.463312110000000 ]- # 8 (N) - [ -2.061568170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.124037760000000, -0.139620700000000 ] - [ 0.000000000000000, 0.069580430000000, -2.463312110000000 ]- # 9 (N) - [ -2.061568170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.124037760000000, 0.139620700000000 ] - [ 0.000000000000000, -0.069580430000000, -2.463312110000000 ]- # 10 (N) - [ -4.124037760000000, 0.000000000000000, 0.139620700000000 ] - [ 0.000000000000000, -2.061568170000000, 0.000000000000000 ] - [ -0.069580430000000, 0.000000000000000, -2.463312110000000 ]- # 11 (Cu) - [ -1.006307630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.618920940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.026155990000000 ]- # 12 (Cu) - [ 1.618920940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.006307630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.026155990000000 ]- # 13 (Cu) - [ 0.473758570000000, 0.000000000000000, 1.743045700000000 ] - [ 0.000000000000000, -1.120418750000000, 0.000000000000000 ] - [ 1.267162960000000, 0.000000000000000, 0.463777190000000 ]- # 14 (Cu) - [ -1.120418750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.473758570000000, 1.743045700000000 ] - [ 0.000000000000000, 1.267162960000000, 0.463777190000000 ]- # 15 (Cu) - [ -1.120418750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.473758570000000, -1.743045700000000 ] - [ 0.000000000000000, -1.267162960000000, 0.463777190000000 ]- # 16 (Cu) - [ 0.473758570000000, 0.000000000000000, -1.743045700000000 ] - [ 0.000000000000000, -1.120418750000000, 0.000000000000000 ] - [ -1.267162960000000, 0.000000000000000, 0.463777190000000 ]- # 17 (Sr) - [ 2.942431830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.162081290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.362714920000000 ]- # 18 (Sr) - [ 2.162081290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.942431830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.362714920000000 ]- # 19 (Sr) - [ 1.480267950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.810087260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.731924330000000 ]- # 20 (Sr) - [ 3.810087260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480267950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.731924330000000 ]- # 21 (Sr) - [ 2.314906250000000, -0.021177210000000, -0.024600370000000 ] - [ -0.079261750000000, 2.189637150000000, 0.260562860000000 ] - [ -0.087285280000000, 0.204745240000000, 2.170431500000000 ]- # 22 (Sr) - [ 2.314906250000000, -0.021177210000000, 0.024600370000000 ] - [ -0.079261750000000, 2.189637150000000, -0.260562860000000 ] - [ 0.087285280000000, -0.204745240000000, 2.170431500000000 ]- # 23 (Sr) - [ 2.189637150000000, 0.079261750000000, 0.260562860000000 ] - [ 0.021177210000000, 2.314906250000000, 0.024600370000000 ] - [ 0.204745240000000, 0.087285280000000, 2.170431500000000 ]- # 24 (Sr) - [ 2.189637150000000, 0.079261750000000, -0.260562860000000 ] - [ 0.021177210000000, 2.314906250000000, -0.024600370000000 ] - [ -0.204745240000000, -0.087285280000000, 2.170431500000000 ]- # 25 (Sr) - [ 2.189637150000000, -0.079261750000000, -0.260562860000000 ] - [ -0.021177210000000, 2.314906250000000, 0.024600370000000 ] - [ -0.204745240000000, 0.087285280000000, 2.170431500000000 ]- # 26 (Sr) - [ 2.314906250000000, 0.021177210000000, -0.024600370000000 ] - [ 0.079261750000000, 2.189637150000000, -0.260562860000000 ] - [ -0.087285280000000, -0.204745240000000, 2.170431500000000 ]- # 27 (Sr) - [ 2.314906250000000, 0.021177210000000, 0.024600370000000 ] - [ 0.079261750000000, 2.189637150000000, 0.260562860000000 ] - [ 0.087285280000000, 0.204745240000000, 2.170431500000000 ]- # 28 (Sr) - [ 2.189637150000000, -0.079261750000000, 0.260562860000000 ] - [ -0.021177210000000, 2.314906250000000, -0.024600370000000 ] - [ 0.204745240000000, -0.087285280000000, 2.170431500000000 ]dielectric_constant: - [ 7.856683340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.856683340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.674276830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0927048500000000, -0.0000000000000000, 0.0047639900000000 ] - [ -0.0005779200000000, -0.0000000000000000, 0.0028187700000000 ] - [ 0.0008648000000000, -0.0000000000000000, 0.0028207800000000 ] - [ -0.0002687200000000, -0.0000000000000000, 0.0028176200000000 ] - [ 0.0057499600000000, -0.0000000000000000, -0.0151845700000000 ] - [ 0.0001123100000000, -0.0000000000000000, -0.0027496300000000 ] - 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