# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/074f8e8d-953c-420e-a598-993cc9beee7b/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 Cd2AsCl2 / P2_1/c (14) / materials id 27776](https://mdr.nims.go.jp/datasets/02182c91-f144-4462-be91-24dedf39274a) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.823285550000000, 0.000000000000000, 0.021167910000000 ] # a - [ 0.000000000000000, 9.082667740000000, 0.000000000000000 ] # b - [ -4.160737110000000, 0.000000000000000, 7.103149400000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.757062180000000, 0.970792910000000, 0.804607060000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.242937820000000, 0.470792910000000, 0.695392940000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.242937820000000, 0.029207090000000, 0.195392940000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.757062180000000, 0.529207090000000, 0.304607060000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.580013410000000, 0.306576190000000, 0.584434950000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.419986590000000, 0.806576190000000, 0.915565050000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.419986590000000, 0.693423810000000, 0.415565050000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.580013410000000, 0.193423810000000, 0.084434950000000 ] mass: 35.453000 - symbol: As # 9 coordinates: [ 0.928916830000000, 0.880898270000000, 0.438387630000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.928916830000000, 0.619101730000000, 0.938387630000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.071083170000000, 0.380898270000000, 0.061612370000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.071083170000000, 0.119101730000000, 0.561612370000000 ] mass: 74.921600 - symbol: Cd # 13 coordinates: [ 0.442375140000000, 0.080718180000000, 0.746789760000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.557624860000000, 0.580718180000000, 0.753210240000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.557624860000000, 0.919281820000000, 0.253210240000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.442375140000000, 0.419281820000000, 0.246789760000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.957319790000000, 0.302336760000000, 0.290063510000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.042680210000000, 0.697663240000000, 0.709936490000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.957319790000000, 0.197663240000000, 0.790063510000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.042680210000000, 0.802336760000000, 0.209936490000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.127621263314480, 0.000000000000000, 0.074755365035351 ] # a* - [ 0.000000000000000, 0.110099810829368, 0.000000000000000 ] # b* - [ -0.000380320793468, 0.000000000000000, 0.140559845912985 ] # c*unit_cell: lattice: - [ 7.823285550000000, 0.000000000000000, 0.021167910000000 ] # a - [ 0.000000000000000, 9.082667740000000, 0.000000000000000 ] # b - [ -4.160737110000000, 0.000000000000000, 7.103149400000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.757062180000000, 0.970792910000000, 0.804607060000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.242937820000000, 0.470792910000000, 0.695392940000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.242937820000000, 0.029207090000000, 0.195392940000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.757062180000000, 0.529207090000000, 0.304607060000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.580013410000000, 0.306576190000000, 0.584434950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.419986590000000, 0.806576190000000, 0.915565050000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.419986590000000, 0.693423810000000, 0.415565050000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.580013410000000, 0.193423810000000, 0.084434950000000 ] mass: 35.453000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.928916830000000, 0.880898270000000, 0.438387630000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.928916830000000, 0.619101730000000, 0.938387630000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.071083170000000, 0.380898270000000, 0.061612370000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.071083170000000, 0.119101730000000, 0.561612370000000 ] mass: 74.921600 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.442375140000000, 0.080718180000000, 0.746789760000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.557624860000000, 0.580718180000000, 0.753210240000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.557624860000000, 0.919281820000000, 0.253210240000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.442375140000000, 0.419281820000000, 0.246789760000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.957319790000000, 0.302336760000000, 0.290063510000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.042680210000000, 0.697663240000000, 0.709936490000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.957319790000000, 0.197663240000000, 0.790063510000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.042680210000000, 0.802336760000000, 0.209936490000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 15.646571099999999, 0.000000000000000, 0.042335820000000 ] # a - [ 0.000000000000000, 9.082667740000000, 0.000000000000000 ] # b - [ -8.321474220000001, 0.000000000000000, 14.206298800000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.378531090000000, 0.970792910000000, 0.402303530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.878531090000000, 0.970792910000000, 0.402303530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.378531090000000, 0.970792910000000, 0.902303530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.878531090000000, 0.970792910000000, 0.902303530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.121468910000000, 0.470792910000000, 0.347696470000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.621468910000000, 0.470792910000000, 0.347696470000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.121468910000000, 0.470792910000000, 0.847696470000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.621468910000000, 0.470792910000000, 0.847696470000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.121468910000000, 0.029207090000000, 0.097696470000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.621468910000000, 0.029207090000000, 0.097696470000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.121468910000000, 0.029207090000000, 0.597696470000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.621468910000000, 0.029207090000000, 0.597696470000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.378531090000000, 0.529207090000000, 0.152303530000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.878531090000000, 0.529207090000000, 0.152303530000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.378531090000000, 0.529207090000000, 0.652303530000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.878531090000000, 0.529207090000000, 0.652303530000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.290006705000000, 0.306576190000000, 0.292217475000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.790006705000000, 0.306576190000000, 0.292217475000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.290006705000000, 0.306576190000000, 0.792217475000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.790006705000000, 0.306576190000000, 0.792217475000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.209993295000000, 0.806576190000000, 0.457782525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.709993295000000, 0.806576190000000, 0.457782525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.209993295000000, 0.806576190000000, 0.957782525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.709993295000000, 0.806576190000000, 0.957782525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.209993295000000, 0.693423810000000, 0.207782525000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.709993295000000, 0.693423810000000, 0.207782525000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.209993295000000, 0.693423810000000, 0.707782525000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.709993295000000, 0.693423810000000, 0.707782525000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.290006705000000, 0.193423810000000, 0.042217475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.790006705000000, 0.193423810000000, 0.042217475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.290006705000000, 0.193423810000000, 0.542217475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.790006705000000, 0.193423810000000, 0.542217475000000 ] mass: 35.453000 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.464458415000000, 0.880898270000000, 0.219193815000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.964458415000000, 0.880898270000000, 0.219193815000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.464458415000000, 0.880898270000000, 0.719193815000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.964458415000000, 0.880898270000000, 0.719193815000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.464458415000000, 0.619101730000000, 0.469193815000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.964458415000000, 0.619101730000000, 0.469193815000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.464458415000000, 0.619101730000000, 0.969193815000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.964458415000000, 0.619101730000000, 0.969193815000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.035541585000000, 0.380898270000000, 0.030806185000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.535541585000000, 0.380898270000000, 0.030806185000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.035541585000000, 0.380898270000000, 0.530806185000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.535541585000000, 0.380898270000000, 0.530806185000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.035541585000000, 0.119101730000000, 0.280806185000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.535541585000000, 0.119101730000000, 0.280806185000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.035541585000000, 0.119101730000000, 0.780806185000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.535541585000000, 0.119101730000000, 0.780806185000000 ] mass: 74.921600 reduced_to: 45 - symbol: Cd # 49 coordinates: [ 0.221187570000000, 0.080718180000000, 0.373394880000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.721187570000000, 0.080718180000000, 0.373394880000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.221187570000000, 0.080718180000000, 0.873394880000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.721187570000000, 0.080718180000000, 0.873394880000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.278812430000000, 0.580718180000000, 0.376605120000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.778812430000000, 0.580718180000000, 0.376605120000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.278812430000000, 0.580718180000000, 0.876605120000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.778812430000000, 0.580718180000000, 0.876605120000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.278812430000000, 0.919281820000000, 0.126605120000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.778812430000000, 0.919281820000000, 0.126605120000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.278812430000000, 0.919281820000000, 0.626605120000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.778812430000000, 0.919281820000000, 0.626605120000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 61 coordinates: [ 0.221187570000000, 0.419281820000000, 0.123394880000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.721187570000000, 0.419281820000000, 0.123394880000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.221187570000000, 0.419281820000000, 0.623394880000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 64 coordinates: [ 0.721187570000000, 0.419281820000000, 0.623394880000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.478659895000000, 0.302336760000000, 0.145031755000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.978659895000000, 0.302336760000000, 0.145031755000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.478659895000000, 0.302336760000000, 0.645031755000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.978659895000000, 0.302336760000000, 0.645031755000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.021340105000000, 0.697663240000000, 0.354968245000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.521340105000000, 0.697663240000000, 0.354968245000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.021340105000000, 0.697663240000000, 0.854968245000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.521340105000000, 0.697663240000000, 0.854968245000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.478659895000000, 0.197663240000000, 0.395031755000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.978659895000000, 0.197663240000000, 0.395031755000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.478659895000000, 0.197663240000000, 0.895031755000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.978659895000000, 0.197663240000000, 0.895031755000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.021340105000000, 0.802336760000000, 0.104968245000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.521340105000000, 0.802336760000000, 0.104968245000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.021340105000000, 0.802336760000000, 0.604968245000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.521340105000000, 0.802336760000000, 0.604968245000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (Cl) - [ -2.088700040000000, -0.005442820000000, -0.184390260000000 ] - [ 0.020772870000000, -1.761703850000000, 0.256659100000000 ] - [ 0.041567220000000, 0.253113890000000, -0.949723530000000 ]- # 2 (Cl) - [ -2.088700040000000, 0.005442820000000, -0.184390260000000 ] - [ -0.020772870000000, -1.761703850000000, -0.256659100000000 ] - [ 0.041567220000000, -0.253113890000000, -0.949723530000000 ]- # 3 (Cl) - [ -2.088700040000000, -0.005442820000000, -0.184390260000000 ] - [ 0.020772870000000, -1.761703850000000, 0.256659100000000 ] - [ 0.041567220000000, 0.253113890000000, -0.949723530000000 ]- # 4 (Cl) - [ -2.088700040000000, 0.005442820000000, -0.184390260000000 ] - [ -0.020772870000000, -1.761703850000000, -0.256659100000000 ] - [ 0.041567220000000, -0.253113890000000, -0.949723530000000 ]- # 5 (Cl) - [ -1.553881170000000, -0.017782820000000, -0.312274170000000 ] - [ 0.047190680000000, -1.599965380000000, 0.347094030000000 ] - [ -0.171881380000000, 0.218863150000000, -2.082990490000000 ]- # 6 (Cl) - [ -1.553881170000000, 0.017782820000000, -0.312274170000000 ] - [ -0.047190680000000, -1.599965380000000, -0.347094030000000 ] - [ -0.171881380000000, -0.218863150000000, -2.082990490000000 ]- # 7 (Cl) - [ -1.553881170000000, -0.017782820000000, -0.312274170000000 ] - [ 0.047190680000000, -1.599965380000000, 0.347094030000000 ] - [ -0.171881380000000, 0.218863150000000, -2.082990490000000 ]- # 8 (Cl) - [ -1.553881170000000, 0.017782820000000, -0.312274170000000 ] - [ -0.047190680000000, -1.599965380000000, -0.347094030000000 ] - [ -0.171881380000000, -0.218863150000000, -2.082990490000000 ]- # 9 (As) - [ -0.833835430000000, 0.165925820000000, 0.311578110000000 ] - [ 0.076225240000000, -0.314296910000000, 0.260287490000000 ] - [ 0.229981440000000, 0.272548660000000, -1.030211590000000 ]- # 10 (As) - [ -0.833835430000000, -0.165925820000000, 0.311578110000000 ] - [ -0.076225240000000, -0.314296910000000, -0.260287490000000 ] - [ 0.229981440000000, -0.272548660000000, -1.030211590000000 ]- # 11 (As) - [ -0.833835430000000, -0.165925820000000, 0.311578110000000 ] - [ -0.076225240000000, -0.314296910000000, -0.260287490000000 ] - [ 0.229981440000000, -0.272548660000000, -1.030211590000000 ]- # 12 (As) - [ -0.833835430000000, 0.165925820000000, 0.311578110000000 ] - [ 0.076225240000000, -0.314296910000000, 0.260287490000000 ] - [ 0.229981440000000, 0.272548660000000, -1.030211590000000 ]- # 13 (Cd) - [ 2.418125560000000, -0.053374490000000, 0.358571580000000 ] - [ 0.077520580000000, 1.870629560000000, -0.163514560000000 ] - [ 0.169940870000000, -0.147132540000000, 2.120070680000000 ]- # 14 (Cd) - [ 2.418125560000000, 0.053374490000000, 0.358571580000000 ] - [ -0.077520580000000, 1.870629560000000, 0.163514560000000 ] - [ 0.169940870000000, 0.147132540000000, 2.120070680000000 ]- # 15 (Cd) - [ 2.418125560000000, -0.053374490000000, 0.358571580000000 ] - [ 0.077520580000000, 1.870629560000000, -0.163514560000000 ] - [ 0.169940870000000, -0.147132540000000, 2.120070680000000 ]- # 16 (Cd) - [ 2.418125560000000, 0.053374490000000, 0.358571580000000 ] - [ -0.077520580000000, 1.870629560000000, 0.163514560000000 ] - [ 0.169940870000000, 0.147132540000000, 2.120070680000000 ]- # 17 (Cd) - [ 2.058291080000000, 0.009913280000000, -0.173485250000000 ] - [ 0.096740650000000, 1.805336590000000, -0.518911200000000 ] - [ -0.269608160000000, -0.442662170000000, 1.942854940000000 ]- # 18 (Cd) - [ 2.058291080000000, 0.009913280000000, -0.173485250000000 ] - [ 0.096740650000000, 1.805336590000000, -0.518911200000000 ] - [ -0.269608160000000, -0.442662170000000, 1.942854940000000 ]- # 19 (Cd) - [ 2.058291080000000, -0.009913280000000, -0.173485250000000 ] - [ -0.096740650000000, 1.805336590000000, 0.518911200000000 ] - [ -0.269608160000000, 0.442662170000000, 1.942854940000000 ]- # 20 (Cd) - [ 2.058291080000000, -0.009913280000000, -0.173485250000000 ] - [ -0.096740650000000, 1.805336590000000, 0.518911200000000 ] - [ -0.269608160000000, 0.442662170000000, 1.942854940000000 ]dielectric_constant: - 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