# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/788412c5-9047-42c2-8497-975ee51a5e44/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 KMnCl3 / Pnma (62) / materials id 23049](https://mdr.nims.go.jp/datasets/0c6dcd25-34f2-4815-b59c-2fdbf38335ea) ## 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: - [ 6.587328190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.168679520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.626334210000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.282223500000000, 0.474189100000000, 0.718495220000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.217776500000000, 0.525810900000000, 0.218495220000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.782223500000000, 0.025810900000000, 0.781504780000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.717776500000000, 0.974189100000000, 0.281504780000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.717776500000000, 0.525810900000000, 0.281504780000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.782223500000000, 0.474189100000000, 0.781504780000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.217776500000000, 0.974189100000000, 0.218495220000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.282223500000000, 0.025810900000000, 0.718495220000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.505082140000000, 0.250000000000000, 0.050586570000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.994917860000000, 0.750000000000000, 0.550586570000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.005082140000000, 0.250000000000000, 0.449413430000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.494917860000000, 0.750000000000000, 0.949413430000000 ] mass: 35.453000 - symbol: K # 13 coordinates: [ 0.034880320000000, 0.250000000000000, 0.994665670000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.465119680000000, 0.750000000000000, 0.494665670000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.534880320000000, 0.250000000000000, 0.505334330000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.965119680000000, 0.750000000000000, 0.005334330000000 ] mass: 39.098300 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reciprocal_lattice: # without 2pi - [ 0.151806615847388, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109066959731623, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150913003828100 ] # c*unit_cell: lattice: - [ 6.587328190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.168679520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.626334210000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.282223500000000, 0.474189100000000, 0.718495220000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.217776500000000, 0.525810900000000, 0.218495220000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.782223500000000, 0.025810900000000, 0.781504780000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.717776500000000, 0.974189100000000, 0.281504780000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.717776500000000, 0.525810900000000, 0.281504780000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.782223500000000, 0.474189100000000, 0.781504780000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.217776500000000, 0.974189100000000, 0.218495220000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.282223500000000, 0.025810900000000, 0.718495220000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.505082140000000, 0.250000000000000, 0.050586570000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.994917860000000, 0.750000000000000, 0.550586570000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.005082140000000, 0.250000000000000, 0.449413430000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.494917860000000, 0.750000000000000, 0.949413430000000 ] mass: 35.453000 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.034880320000000, 0.250000000000000, 0.994665670000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.465119680000000, 0.750000000000000, 0.494665670000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.534880320000000, 0.250000000000000, 0.505334330000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.965119680000000, 0.750000000000000, 0.005334330000000 ] mass: 39.098300 reduced_to: 16 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 18 - symbol: Mn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 20supercell: lattice: - [ 13.174656380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.168679520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.252668419999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.141111750000000, 0.474189100000000, 0.359247610000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.641111750000000, 0.474189100000000, 0.359247610000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.141111750000000, 0.474189100000000, 0.859247610000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.641111750000000, 0.474189100000000, 0.859247610000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.108888250000000, 0.525810900000000, 0.109247610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.608888250000000, 0.525810900000000, 0.109247610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.108888250000000, 0.525810900000000, 0.609247610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.608888250000000, 0.525810900000000, 0.609247610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.391111750000000, 0.025810900000000, 0.390752390000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.891111750000000, 0.025810900000000, 0.390752390000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.391111750000000, 0.025810900000000, 0.890752390000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.891111750000000, 0.025810900000000, 0.890752390000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.358888250000000, 0.974189100000000, 0.140752390000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.858888250000000, 0.974189100000000, 0.140752390000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.358888250000000, 0.974189100000000, 0.640752390000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.858888250000000, 0.974189100000000, 0.640752390000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.358888250000000, 0.525810900000000, 0.140752390000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.858888250000000, 0.525810900000000, 0.140752390000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.358888250000000, 0.525810900000000, 0.640752390000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.858888250000000, 0.525810900000000, 0.640752390000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.391111750000000, 0.474189100000000, 0.390752390000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.891111750000000, 0.474189100000000, 0.390752390000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.391111750000000, 0.474189100000000, 0.890752390000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.891111750000000, 0.474189100000000, 0.890752390000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.108888250000000, 0.974189100000000, 0.109247610000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.608888250000000, 0.974189100000000, 0.109247610000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.108888250000000, 0.974189100000000, 0.609247610000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.608888250000000, 0.974189100000000, 0.609247610000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.141111750000000, 0.025810900000000, 0.359247610000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.641111750000000, 0.025810900000000, 0.359247610000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.141111750000000, 0.025810900000000, 0.859247610000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.641111750000000, 0.025810900000000, 0.859247610000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.252541070000000, 0.250000000000000, 0.025293285000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.752541070000000, 0.250000000000000, 0.025293285000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.252541070000000, 0.250000000000000, 0.525293285000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.752541070000000, 0.250000000000000, 0.525293285000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.497458930000000, 0.750000000000000, 0.275293285000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.997458930000000, 0.750000000000000, 0.275293285000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.497458930000000, 0.750000000000000, 0.775293285000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.997458930000000, 0.750000000000000, 0.775293285000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.002541070000000, 0.250000000000000, 0.224706715000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.502541070000000, 0.250000000000000, 0.224706715000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.002541070000000, 0.250000000000000, 0.724706715000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.502541070000000, 0.250000000000000, 0.724706715000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.247458930000000, 0.750000000000000, 0.474706715000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.747458930000000, 0.750000000000000, 0.474706715000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.247458930000000, 0.750000000000000, 0.974706715000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.747458930000000, 0.750000000000000, 0.974706715000000 ] mass: 35.453000 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.017440160000000, 0.250000000000000, 0.497332835000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.517440160000000, 0.250000000000000, 0.497332835000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.017440160000000, 0.250000000000000, 0.997332835000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.517440160000000, 0.250000000000000, 0.997332835000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.232559840000000, 0.750000000000000, 0.247332835000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.732559840000000, 0.750000000000000, 0.247332835000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.232559840000000, 0.750000000000000, 0.747332835000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.732559840000000, 0.750000000000000, 0.747332835000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.267440160000000, 0.250000000000000, 0.252667165000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.767440160000000, 0.250000000000000, 0.252667165000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.267440160000000, 0.250000000000000, 0.752667165000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.767440160000000, 0.250000000000000, 0.752667165000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.482559840000000, 0.750000000000000, 0.002667165000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.982559840000000, 0.750000000000000, 0.002667165000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.482559840000000, 0.750000000000000, 0.502667165000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.982559840000000, 0.750000000000000, 0.502667165000000 ] mass: 39.098300 reduced_to: 61 - symbol: Mn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77born_effective_charge:- # 1 (Cl) - [ -0.200218290000000, -0.381191560000000, -0.503544410000000 ] - [ 1.016450920000000, -0.106717640000000, -0.307881630000000 ] - [ -0.325098890000000, 0.067891570000000, -0.555371590000000 ]- # 2 (Cl) - [ -0.200218290000000, -0.381191560000000, 0.503544410000000 ] - [ 1.016450920000000, -0.106717640000000, 0.307881630000000 ] - [ 0.325098890000000, -0.067891570000000, -0.555371590000000 ]- # 3 (Cl) - [ -0.200218290000000, 0.381191560000000, 0.503544410000000 ] - [ -1.016450920000000, -0.106717640000000, -0.307881630000000 ] - [ 0.325098890000000, 0.067891570000000, -0.555371590000000 ]- # 4 (Cl) - [ -0.200218290000000, 0.381191560000000, -0.503544410000000 ] - [ -1.016450920000000, -0.106717640000000, 0.307881630000000 ] - [ -0.325098890000000, -0.067891570000000, -0.555371590000000 ]- # 5 (Cl) - [ -0.200218290000000, -0.381191560000000, -0.503544410000000 ] - [ 1.016450920000000, -0.106717640000000, -0.307881630000000 ] - [ -0.325098890000000, 0.067891570000000, -0.555371590000000 ]- # 6 (Cl) - [ -0.200218290000000, -0.381191560000000, 0.503544410000000 ] - [ 1.016450920000000, -0.106717640000000, 0.307881630000000 ] - [ 0.325098890000000, -0.067891570000000, -0.555371590000000 ]- # 7 (Cl) - [ -0.200218290000000, 0.381191560000000, 0.503544410000000 ] - [ -1.016450920000000, -0.106717640000000, -0.307881630000000 ] - [ 0.325098890000000, 0.067891570000000, -0.555371590000000 ]- # 8 (Cl) - [ -0.200218290000000, 0.381191560000000, -0.503544410000000 ] - [ -1.016450920000000, -0.106717640000000, 0.307881630000000 ] - [ -0.325098890000000, -0.067891570000000, -0.555371590000000 ]- # 9 (Cl) - [ -0.163086280000000, 0.000000000000000, -0.266305900000000 ] - [ 0.000000000000000, -0.232058440000000, 0.000000000000000 ] - [ -0.204495490000000, 0.000000000000000, 0.098620130000000 ]- # 10 (Cl) - [ -0.163086280000000, 0.000000000000000, 0.266305900000000 ] - [ 0.000000000000000, -0.232058440000000, 0.000000000000000 ] - [ 0.204495490000000, 0.000000000000000, 0.098620130000000 ]- # 11 (Cl) - [ -0.163086280000000, 0.000000000000000, 0.266305900000000 ] - [ 0.000000000000000, -0.232058440000000, 0.000000000000000 ] - [ 0.204495490000000, 0.000000000000000, 0.098620130000000 ]- # 12 (Cl) - [ -0.163086280000000, 0.000000000000000, -0.266305900000000 ] - [ 0.000000000000000, -0.232058440000000, 0.000000000000000 ] - [ -0.204495490000000, 0.000000000000000, 0.098620130000000 ]- # 13 (K) - [ 1.169639000000000, 0.000000000000000, -0.046992880000000 ] - [ 0.000000000000000, 0.747815160000000, 0.000000000000000 ] - [ -0.016135340000000, 0.000000000000000, 1.247375950000000 ]- # 14 (K) - [ 1.169639000000000, 0.000000000000000, 0.046992880000000 ] - [ 0.000000000000000, 0.747815160000000, 0.000000000000000 ] - [ 0.016135340000000, 0.000000000000000, 1.247375950000000 ]- # 15 (K) - [ 1.169639000000000, 0.000000000000000, 0.046992880000000 ] - [ 0.000000000000000, 0.747815160000000, 0.000000000000000 ] - [ 0.016135340000000, 0.000000000000000, 1.247375950000000 ]- # 16 (K) - [ 1.169639000000000, 0.000000000000000, -0.046992880000000 ] - [ 0.000000000000000, 0.747815160000000, 0.000000000000000 ] - [ -0.016135340000000, 0.000000000000000, 1.247375950000000 ]- # 17 (Mn) - [ -0.606116130000000, -0.107275090000000, -2.894574770000000 ] - [ 2.138256790000000, -0.302321430000000, 1.907918270000000 ] - [ 1.710493520000000, 1.966523280000000, -0.235252900000000 ]- # 18 (Mn) - [ -0.606116130000000, -0.107275090000000, 2.894574770000000 ] - [ 2.138256790000000, -0.302321430000000, -1.907918270000000 ] - [ -1.710493520000000, -1.966523280000000, -0.235252900000000 ]- # 19 (Mn) - [ -0.606116130000000, 0.107275090000000, 2.894574770000000 ] - [ -2.138256790000000, -0.302321430000000, 1.907918270000000 ] - [ -1.710493520000000, 1.966523280000000, -0.235252900000000 ]- # 20 (Mn) - [ -0.606116130000000, 0.107275090000000, -2.894574770000000 ] - [ -2.138256790000000, -0.302321430000000, -1.907918270000000 ] - [ 1.710493520000000, -1.966523280000000, -0.235252900000000 ]dielectric_constant: - [ 83.642805370000005, 0.000000000000000, 0.000000000000000 ] - 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