# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/429f5cb3-04e6-4e3f-9376-20d3688bfd24/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 KMgCl3 / Pnma (62) / materials id 27865](https://mdr.nims.go.jp/datasets/5cb938a3-e95f-4b9b-973a-fa069910743b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.987352900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.867266259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.914670430000000 ] # c points: - symbol: K # 1 coordinates: [ 0.041946580000000, 0.250000000000000, 0.990068710000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.458053420000000, 0.750000000000000, 0.490068710000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.541946580000000, 0.250000000000000, 0.509931290000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.958053420000000, 0.750000000000000, 0.009931290000000 ] mass: 39.098300 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Cl # 9 coordinates: [ 0.494907620000000, 0.250000000000000, 0.056969780000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.005092380000000, 0.750000000000000, 0.556969780000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.994907620000000, 0.250000000000000, 0.443030220000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.505092380000000, 0.750000000000000, 0.943030220000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.287769080000000, 0.029090930000000, 0.711729270000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.212230920000000, 0.970909070000000, 0.211729270000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.787769080000000, 0.470909070000000, 0.788270730000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.712230920000000, 0.529090930000000, 0.288270730000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.712230920000000, 0.970909070000000, 0.288270730000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.787769080000000, 0.029090930000000, 0.788270730000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.212230920000000, 0.529090930000000, 0.211729270000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.287769080000000, 0.470909070000000, 0.711729270000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.143115714106840, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101345192645080, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144620052412245 ] # c*unit_cell: lattice: - [ 6.987352900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.867266259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.914670430000000 ] # c points: - symbol: K # 1 coordinates: [ 0.041946580000000, 0.250000000000000, 0.990068710000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.458053420000000, 0.750000000000000, 0.490068710000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.541946580000000, 0.250000000000000, 0.509931290000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.958053420000000, 0.750000000000000, 0.009931290000000 ] mass: 39.098300 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.494907620000000, 0.250000000000000, 0.056969780000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.005092380000000, 0.750000000000000, 0.556969780000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.994907620000000, 0.250000000000000, 0.443030220000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.505092380000000, 0.750000000000000, 0.943030220000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.287769080000000, 0.029090930000000, 0.711729270000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.212230920000000, 0.970909070000000, 0.211729270000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.787769080000000, 0.470909070000000, 0.788270730000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.712230920000000, 0.529090930000000, 0.288270730000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.712230920000000, 0.970909070000000, 0.288270730000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.787769080000000, 0.029090930000000, 0.788270730000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.212230920000000, 0.529090930000000, 0.211729270000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.287769080000000, 0.470909070000000, 0.711729270000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 13.974705800000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.867266259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.829340860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.020973290000000, 0.250000000000000, 0.495034355000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.520973290000000, 0.250000000000000, 0.495034355000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.020973290000000, 0.250000000000000, 0.995034355000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.520973290000000, 0.250000000000000, 0.995034355000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.229026710000000, 0.750000000000000, 0.245034355000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.729026710000000, 0.750000000000000, 0.245034355000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.229026710000000, 0.750000000000000, 0.745034355000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.729026710000000, 0.750000000000000, 0.745034355000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.270973290000000, 0.250000000000000, 0.254965645000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.770973290000000, 0.250000000000000, 0.254965645000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.270973290000000, 0.250000000000000, 0.754965645000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.770973290000000, 0.250000000000000, 0.754965645000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.479026710000000, 0.750000000000000, 0.004965645000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.979026710000000, 0.750000000000000, 0.004965645000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.479026710000000, 0.750000000000000, 0.504965645000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.979026710000000, 0.750000000000000, 0.504965645000000 ] mass: 39.098300 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.247453810000000, 0.250000000000000, 0.028484890000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.747453810000000, 0.250000000000000, 0.028484890000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.247453810000000, 0.250000000000000, 0.528484890000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.747453810000000, 0.250000000000000, 0.528484890000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.002546190000000, 0.750000000000000, 0.278484890000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.502546190000000, 0.750000000000000, 0.278484890000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.002546190000000, 0.750000000000000, 0.778484890000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.502546190000000, 0.750000000000000, 0.778484890000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.497453810000000, 0.250000000000000, 0.221515110000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.997453810000000, 0.250000000000000, 0.221515110000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.497453810000000, 0.250000000000000, 0.721515110000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.997453810000000, 0.250000000000000, 0.721515110000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.252546190000000, 0.750000000000000, 0.471515110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.752546190000000, 0.750000000000000, 0.471515110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.252546190000000, 0.750000000000000, 0.971515110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.752546190000000, 0.750000000000000, 0.971515110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.143884540000000, 0.029090930000000, 0.355864635000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.643884540000000, 0.029090930000000, 0.355864635000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.143884540000000, 0.029090930000000, 0.855864635000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.643884540000000, 0.029090930000000, 0.855864635000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.106115460000000, 0.970909070000000, 0.105864635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.606115460000000, 0.970909070000000, 0.105864635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.106115460000000, 0.970909070000000, 0.605864635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.606115460000000, 0.970909070000000, 0.605864635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.393884540000000, 0.470909070000000, 0.394135365000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.893884540000000, 0.470909070000000, 0.394135365000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.393884540000000, 0.470909070000000, 0.894135365000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.893884540000000, 0.470909070000000, 0.894135365000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.356115460000000, 0.529090930000000, 0.144135365000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.856115460000000, 0.529090930000000, 0.144135365000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.356115460000000, 0.529090930000000, 0.644135365000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.856115460000000, 0.529090930000000, 0.644135365000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.356115460000000, 0.970909070000000, 0.144135365000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.856115460000000, 0.970909070000000, 0.144135365000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.356115460000000, 0.970909070000000, 0.644135365000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.856115460000000, 0.970909070000000, 0.644135365000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.393884540000000, 0.029090930000000, 0.394135365000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.893884540000000, 0.029090930000000, 0.394135365000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.393884540000000, 0.029090930000000, 0.894135365000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.893884540000000, 0.029090930000000, 0.894135365000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.106115460000000, 0.529090930000000, 0.105864635000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.606115460000000, 0.529090930000000, 0.105864635000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.106115460000000, 0.529090930000000, 0.605864635000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.606115460000000, 0.529090930000000, 0.605864635000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.143884540000000, 0.470909070000000, 0.355864635000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.643884540000000, 0.470909070000000, 0.355864635000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.143884540000000, 0.470909070000000, 0.855864635000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.643884540000000, 0.470909070000000, 0.855864635000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.221168410000000, 0.000000000000000, 0.039229280000000 ] - [ 0.000000000000000, 1.247719930000000, 0.000000000000000 ] - [ 0.037926660000000, 0.000000000000000, 1.233772380000000 ]- # 2 (K) - [ 1.221168410000000, 0.000000000000000, -0.039229280000000 ] - [ 0.000000000000000, 1.247719930000000, 0.000000000000000 ] - [ -0.037926660000000, 0.000000000000000, 1.233772380000000 ]- # 3 (K) - [ 1.221168410000000, 0.000000000000000, -0.039229280000000 ] - [ 0.000000000000000, 1.247719930000000, 0.000000000000000 ] - [ -0.037926660000000, 0.000000000000000, 1.233772380000000 ]- # 4 (K) - [ 1.221168410000000, 0.000000000000000, 0.039229280000000 ] - [ 0.000000000000000, 1.247719930000000, 0.000000000000000 ] - [ 0.037926660000000, 0.000000000000000, 1.233772380000000 ]- # 5 (Mg) - [ 2.273730670000000, -0.006445050000000, -0.055674200000000 ] - [ -0.000283270000000, 2.279239190000000, -0.058976400000000 ] - [ 0.068433200000000, 0.085444610000000, 2.262241830000000 ]- # 6 (Mg) - [ 2.273730670000000, -0.006445050000000, 0.055674200000000 ] - [ -0.000283270000000, 2.279239190000000, 0.058976400000000 ] - [ -0.068433200000000, -0.085444610000000, 2.262241830000000 ]- # 7 (Mg) - [ 2.273730670000000, 0.006445050000000, 0.055674200000000 ] - [ 0.000283270000000, 2.279239190000000, -0.058976400000000 ] - [ -0.068433200000000, 0.085444610000000, 2.262241830000000 ]- # 8 (Mg) - [ 2.273730670000000, 0.006445050000000, -0.055674200000000 ] - [ 0.000283270000000, 2.279239190000000, 0.058976400000000 ] - [ 0.068433200000000, -0.085444610000000, 2.262241830000000 ]- # 9 (Cl) - [ -0.835295370000000, 0.000000000000000, -0.025581440000000 ] - [ 0.000000000000000, -1.779131470000000, 0.000000000000000 ] - [ -0.007694400000000, 0.000000000000000, -0.886966620000000 ]- # 10 (Cl) - [ -0.835295370000000, 0.000000000000000, 0.025581440000000 ] - [ 0.000000000000000, -1.779131470000000, 0.000000000000000 ] - [ 0.007694400000000, 0.000000000000000, -0.886966620000000 ]- # 11 (Cl) - [ -0.835295370000000, 0.000000000000000, 0.025581440000000 ] - [ 0.000000000000000, -1.779131470000000, 0.000000000000000 ] - [ 0.007694400000000, 0.000000000000000, -0.886966620000000 ]- # 12 (Cl) - [ -0.835295370000000, 0.000000000000000, -0.025581440000000 ] - [ 0.000000000000000, -1.779131470000000, 0.000000000000000 ] - [ -0.007694400000000, 0.000000000000000, -0.886966620000000 ]- # 13 (Cl) - [ -1.329801850000000, -0.015765640000000, -0.447922820000000 ] - [ -0.009817470000000, -0.873913830000000, -0.012247100000000 ] - [ -0.443638460000000, -0.019387920000000, -1.304523800000000 ]- # 14 (Cl) - [ -1.329801850000000, -0.015765640000000, 0.447922820000000 ] - [ -0.009817470000000, -0.873913830000000, 0.012247100000000 ] - [ 0.443638460000000, 0.019387920000000, -1.304523800000000 ]- # 15 (Cl) - [ -1.329801850000000, 0.015765640000000, 0.447922820000000 ] - [ 0.009817470000000, -0.873913830000000, -0.012247100000000 ] - [ 0.443638460000000, -0.019387920000000, -1.304523800000000 ]- # 16 (Cl) - [ -1.329801850000000, 0.015765640000000, -0.447922820000000 ] - [ 0.009817470000000, -0.873913830000000, 0.012247100000000 ] - [ -0.443638460000000, 0.019387920000000, -1.304523800000000 ]- # 17 (Cl) - [ -1.329801850000000, -0.015765640000000, -0.447922820000000 ] - [ -0.009817470000000, -0.873913830000000, -0.012247100000000 ] - [ -0.443638460000000, -0.019387920000000, -1.304523800000000 ]- # 18 (Cl) - [ -1.329801850000000, -0.015765640000000, 0.447922820000000 ] - [ -0.009817470000000, -0.873913830000000, 0.012247100000000 ] - [ 0.443638460000000, 0.019387920000000, -1.304523800000000 ]- # 19 (Cl) - [ -1.329801850000000, 0.015765640000000, 0.447922820000000 ] - [ 0.009817470000000, -0.873913830000000, -0.012247100000000 ] - [ 0.443638460000000, -0.019387920000000, -1.304523800000000 ]- # 20 (Cl) - [ -1.329801850000000, 0.015765640000000, -0.447922820000000 ] - [ 0.009817470000000, -0.873913830000000, 0.012247100000000 ] - [ -0.443638460000000, 0.019387920000000, -1.304523800000000 ]dielectric_constant: - [ 2.874918200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.874121040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.869578770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0153096900000000, 0.0000000000000000, -0.0048660300000000 ] - [ 0.0016494100000000, 0.0000000000000000, -0.0008567400000000 ] - [ 0.0001609800000000, 0.0000000000000000, -0.0008855000000000 ] - [ 0.0006253900000000, 0.0000000000000000, -0.0008982300000000 ] - [ -0.0003444800000000, 0.0000000000000000, -0.0012829700000000 ] - [ -0.0001684800000000, 0.0000000000000000, -0.0006146800000000 ] - [ -0.0003452600000000, 0.0000000000000000, -0.0005363700000000 ] - [ -0.0001690600000000, 0.0000000000000000, -0.0011801400000000 ] - [ 0.0009386600000000, 0.0000000000000000, -0.0000242600000000 ] - [ 0.0009381000000000, 0.0000000000000000, 0.0018169800000000 ] - [ 0.0006702900000000, 0.0000000000000000, 0.0018690800000000 ] - [ 0.0006719100000000, 0.0000000000000000, 0.0000896300000000 ] - [ -0.0002137900000000, 0.0000000000000000, 0.0009030500000000 ] - 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