# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f101a213-40c7-4b2b-8c17-4d6481fa0e80/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 SmBS3 / Pna2_1 (33) / materials id 972448](https://mdr.nims.go.jp/datasets/26d20deb-2e0e-4825-ac15-d5be15fd524b) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.347185970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.913012460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.743559710000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.616181580000000, 0.567642750000000, 0.758276680000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.116181580000000, 0.932357250000000, 0.758276680000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.883818420000000, 0.067642750000000, 0.258276680000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.383818420000000, 0.432357250000000, 0.258276680000000 ] mass: 150.360000 - symbol: B # 5 coordinates: [ 0.645042670000000, 0.100422370000000, 0.928225750000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.354957330000000, 0.899577630000000, 0.428225750000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.145042670000000, 0.399577630000000, 0.928225750000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.854957330000000, 0.600422370000000, 0.428225750000000 ] mass: 10.811000 - symbol: S # 9 coordinates: [ 0.824323650000000, 0.841069820000000, 0.555101590000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.798829410000000, 0.863601090000000, 0.959306750000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.298829410000000, 0.636398910000000, 0.959306750000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.701170590000000, 0.363601090000000, 0.459306750000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.324323650000000, 0.658930180000000, 0.555101590000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.004899200000000, 0.604794380000000, 0.265190230000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.995100800000000, 0.395205620000000, 0.765190230000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.495100800000000, 0.104794380000000, 0.765190230000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.504899200000000, 0.895205620000000, 0.265190230000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.175676350000000, 0.158930180000000, 0.055101590000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.201170590000000, 0.136398910000000, 0.459306750000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.675676350000000, 0.341069820000000, 0.055101590000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.136106531682088, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169118534209887, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114369894318478 ] # c*unit_cell: lattice: - [ 7.347185970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.913012460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.743559710000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.616181580000000, 0.567642750000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.116181580000000, 0.932357250000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.883818420000000, 0.067642750000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.383818420000000, 0.432357250000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.645042670000000, 0.100422370000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.354957330000000, 0.899577630000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.145042670000000, 0.399577630000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.854957330000000, 0.600422370000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.824323650000000, 0.841069820000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.798829410000000, 0.863601090000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.298829410000000, 0.636398910000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.701170590000000, 0.363601090000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.324323650000000, 0.658930180000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.004899200000000, 0.604794380000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.995100800000000, 0.395205620000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.495100800000000, 0.104794380000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.504899200000000, 0.895205620000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.175676350000000, 0.158930180000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.201170590000000, 0.136398910000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.675676350000000, 0.341069820000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.694371940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.826024920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.743559710000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.308090790000000, 0.283821375000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.808090790000000, 0.283821375000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.308090790000000, 0.783821375000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.808090790000000, 0.783821375000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.058090790000000, 0.466178625000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.558090790000000, 0.466178625000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.058090790000000, 0.966178625000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.558090790000000, 0.966178625000000, 0.758276680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.441909210000000, 0.033821375000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.941909210000000, 0.033821375000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.441909210000000, 0.533821375000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.941909210000000, 0.533821375000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.191909210000000, 0.216178625000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.691909210000000, 0.216178625000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.191909210000000, 0.716178625000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.691909210000000, 0.716178625000000, 0.258276680000000 ] mass: 150.360000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.322521335000000, 0.050211185000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.822521335000000, 0.050211185000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.322521335000000, 0.550211185000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.822521335000000, 0.550211185000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.177478665000000, 0.449788815000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.677478665000000, 0.449788815000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.177478665000000, 0.949788815000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.677478665000000, 0.949788815000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.072521335000000, 0.199788815000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.572521335000000, 0.199788815000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.072521335000000, 0.699788815000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.572521335000000, 0.699788815000000, 0.928225750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.427478665000000, 0.300211185000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.927478665000000, 0.300211185000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.427478665000000, 0.800211185000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.927478665000000, 0.800211185000000, 0.428225750000000 ] mass: 10.811000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.412161825000000, 0.420534910000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.912161825000000, 0.420534910000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.412161825000000, 0.920534910000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.912161825000000, 0.920534910000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.399414705000000, 0.431800545000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.899414705000000, 0.431800545000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.399414705000000, 0.931800545000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.899414705000000, 0.931800545000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.149414705000000, 0.318199455000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.649414705000000, 0.318199455000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.149414705000000, 0.818199455000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.649414705000000, 0.818199455000000, 0.959306750000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.350585295000000, 0.181800545000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.850585295000000, 0.181800545000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.350585295000000, 0.681800545000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.850585295000000, 0.681800545000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.162161825000000, 0.329465090000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.662161825000000, 0.329465090000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.162161825000000, 0.829465090000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.662161825000000, 0.829465090000000, 0.555101590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.002449600000000, 0.302397190000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.502449600000000, 0.302397190000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.002449600000000, 0.802397190000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.502449600000000, 0.802397190000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.497550400000000, 0.197602810000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.997550400000000, 0.197602810000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.497550400000000, 0.697602810000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.997550400000000, 0.697602810000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.247550400000000, 0.052397190000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.747550400000000, 0.052397190000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.247550400000000, 0.552397190000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.747550400000000, 0.552397190000000, 0.765190230000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.252449600000000, 0.447602810000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.752449600000000, 0.447602810000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.252449600000000, 0.947602810000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.752449600000000, 0.947602810000000, 0.265190230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.087838175000000, 0.079465090000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.587838175000000, 0.079465090000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.087838175000000, 0.579465090000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.587838175000000, 0.579465090000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.100585295000000, 0.068199455000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.600585295000000, 0.068199455000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.100585295000000, 0.568199455000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.600585295000000, 0.568199455000000, 0.459306750000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.337838175000000, 0.170534910000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.837838175000000, 0.170534910000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.337838175000000, 0.670534910000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.837838175000000, 0.670534910000000, 0.055101590000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Sm) - [ 3.753390690000000, -0.079470630000000, -0.335321250000000 ] - [ -0.121661170000000, 4.120929130000000, -0.499310510000000 ] - [ 0.185204830000000, -0.285596620000000, 4.091166250000000 ]- # 2 (Sm) - [ 3.753390690000000, 0.079470630000000, -0.335321250000000 ] - [ 0.121661170000000, 4.120929130000000, 0.499310510000000 ] - [ 0.185204830000000, 0.285596620000000, 4.091166250000000 ]- # 3 (Sm) - [ 3.753390690000000, 0.079470630000000, 0.335321250000000 ] - [ 0.121661170000000, 4.120929130000000, -0.499310510000000 ] - [ -0.185204830000000, -0.285596620000000, 4.091166250000000 ]- # 4 (Sm) - [ 3.753390690000000, -0.079470630000000, 0.335321250000000 ] - [ -0.121661170000000, 4.120929130000000, 0.499310510000000 ] - [ -0.185204830000000, 0.285596620000000, 4.091166250000000 ]- # 5 (B) - [ 1.358944140000000, -0.932509190000000, 0.945071710000000 ] - [ -0.703587370000000, 1.921229010000000, 0.513934420000000 ] - [ 0.861922520000000, 0.902404560000000, 1.804388950000000 ]- # 6 (B) - [ 1.358944140000000, -0.932509190000000, -0.945071710000000 ] - [ -0.703587370000000, 1.921229010000000, -0.513934420000000 ] - [ -0.861922520000000, -0.902404560000000, 1.804388950000000 ]- # 7 (B) - [ 1.358944140000000, 0.932509190000000, 0.945071710000000 ] - [ 0.703587370000000, 1.921229010000000, -0.513934420000000 ] - [ 0.861922520000000, -0.902404560000000, 1.804388950000000 ]- # 8 (B) - [ 1.358944140000000, 0.932509190000000, -0.945071710000000 ] - [ 0.703587370000000, 1.921229010000000, 0.513934420000000 ] - [ -0.861922520000000, 0.902404560000000, 1.804388950000000 ]- # 9 (S) - [ -1.193000510000000, -0.540719240000000, -0.096873150000000 ] - [ -0.489236790000000, -1.958157840000000, -0.125654320000000 ] - [ 0.146780830000000, -0.308769400000000, -2.587449520000000 ]- # 10 (S) - [ -1.795501510000000, 0.399420420000000, 0.000112190000000 ] - [ 0.426127850000000, -1.860441100000000, -0.570410710000000 ] - [ -0.152714790000000, -0.620763580000000, -1.759450990000000 ]- # 11 (S) - [ -1.795501510000000, -0.399420420000000, 0.000112190000000 ] - [ -0.426127850000000, -1.860441100000000, 0.570410710000000 ] - [ -0.152714790000000, 0.620763580000000, -1.759450990000000 ]- # 12 (S) - [ -1.795501510000000, -0.399420420000000, -0.000112190000000 ] - [ -0.426127850000000, -1.860441100000000, -0.570410710000000 ] - [ 0.152714790000000, -0.620763580000000, -1.759450990000000 ]- # 13 (S) - [ -1.193000510000000, 0.540719240000000, -0.096873150000000 ] - [ 0.489236790000000, -1.958157840000000, 0.125654320000000 ] - [ 0.146780830000000, 0.308769400000000, -2.587449520000000 ]- # 14 (S) - [ -2.123832800000000, 0.309671470000000, 0.836957810000000 ] - [ 0.315193900000000, -2.223559200000000, -0.047714510000000 ] - [ 0.871793030000000, -0.122755460000000, -1.548654690000000 ]- # 15 (S) - [ -2.123832800000000, 0.309671470000000, -0.836957810000000 ] - [ 0.315193900000000, -2.223559200000000, 0.047714510000000 ] - [ -0.871793030000000, 0.122755460000000, -1.548654690000000 ]- # 16 (S) - [ -2.123832800000000, -0.309671470000000, -0.836957810000000 ] - [ -0.315193900000000, -2.223559200000000, -0.047714510000000 ] - [ -0.871793030000000, -0.122755460000000, -1.548654690000000 ]- # 17 (S) - [ -2.123832800000000, -0.309671470000000, 0.836957810000000 ] - [ -0.315193900000000, -2.223559200000000, 0.047714510000000 ] - [ 0.871793030000000, 0.122755460000000, -1.548654690000000 ]- # 18 (S) - [ -1.193000510000000, -0.540719240000000, 0.096873150000000 ] - [ -0.489236790000000, -1.958157840000000, 0.125654320000000 ] - [ -0.146780830000000, 0.308769400000000, -2.587449520000000 ]- # 19 (S) - [ -1.795501510000000, 0.399420420000000, -0.000112190000000 ] - [ 0.426127850000000, -1.860441100000000, 0.570410710000000 ] - [ 0.152714790000000, 0.620763580000000, -1.759450990000000 ]- # 20 (S) - [ -1.193000510000000, 0.540719240000000, 0.096873150000000 ] - [ 0.489236790000000, -1.958157840000000, -0.125654320000000 ] - [ -0.146780830000000, -0.308769400000000, -2.587449520000000 ]dielectric_constant: - [ 6.902459860000000, 0.000000000000000, 0.000000000000000 ] - 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