# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83bcfd69-6f83-45ca-abd8-7a1776d333d2/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 Cd2P3Cl / Cc (9) / materials id 29246](https://mdr.nims.go.jp/datasets/af7c9b8c-8608-429e-ae1d-fb057ab57cd8) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.976566110000000, -4.479091905000000, -0.019064800000000 ] # a - [ 3.976566110000000, 4.479091905000000, -0.019064800000000 ] # b - [ -1.397885880000000, 0.000000000000000, 7.369367880000000 ] # c points: - symbol: P # 1 coordinates: [ 0.442370620000000, 0.047964040000000, 0.032003510000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.047964040000000, 0.442370620000000, 0.532003510000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.409257510000000, 0.317349950000000, 0.250428100000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.317349950000000, 0.409257510000000, 0.750428100000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.081075510000000, 0.172983270000000, 0.313576280000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.172983270000000, 0.081075510000000, 0.813576280000000 ] mass: 30.973762 - symbol: Cl # 7 coordinates: [ 0.610733370000000, 0.879598550000000, 0.531984920000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.879598550000000, 0.610733370000000, 0.031984920000000 ] mass: 35.453000 - symbol: Cd # 9 coordinates: [ 0.641730160000000, 0.333634780000000, 0.573195530000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333634780000000, 0.641730160000000, 0.073195530000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.156698360000000, 0.848603860000000, 0.490811650000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.848603860000000, 0.156698360000000, 0.990811650000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.125851076313605, -0.111629770186642, 0.023872528204087 ] # a* - [ 0.125851076313605, 0.111629770186642, 0.023872528204087 ] # b* - [ 0.000651161846925, 0.000000000000000, 0.135820366990745 ] # c*unit_cell: lattice: - [ 7.953132220000000, 0.000000000000000, -0.038129600000000 ] # a - [ 0.000000000000000, 8.958183810000000, 0.000000000000000 ] # b - [ -1.397885880000000, 0.000000000000000, 7.369367880000000 ] # c points: - symbol: P # 1 coordinates: [ 0.245167330000000, 0.802796710000000, 0.032003510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.245167330000000, 0.197203290000000, 0.532003510000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.363303730000000, 0.954046220000000, 0.250428100000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.363303730000000, 0.045953780000000, 0.750428100000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.127029390000000, 0.045953880000000, 0.313576280000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.127029390000000, 0.954046120000000, 0.813576280000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.745167330000000, 0.302796710000000, 0.032003510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.745167330000000, 0.697203290000000, 0.532003510000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 9 coordinates: [ 0.863303730000000, 0.454046220000000, 0.250428100000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 10 coordinates: [ 0.863303730000000, 0.545953780000000, 0.750428100000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 11 coordinates: [ 0.627029390000000, 0.545953880000000, 0.313576280000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 12 coordinates: [ 0.627029390000000, 0.454046120000000, 0.813576280000000 ] mass: 30.973762 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.745165960000000, 0.134432590000000, 0.531984920000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.745165960000000, 0.865567410000000, 0.031984920000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.245165960000000, 0.634432590000000, 0.531984920000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.245165960000000, 0.365567410000000, 0.031984920000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cd # 17 coordinates: [ 0.487682470000000, 0.845952310000000, 0.573195530000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.487682470000000, 0.154047690000000, 0.073195530000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.502651110000000, 0.345952750000000, 0.490811650000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.502651110000000, 0.654047250000000, 0.990811650000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.987682470000000, 0.345952310000000, 0.573195530000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.987682470000000, 0.654047690000000, 0.073195530000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.002651110000000, 0.845952750000000, 0.490811650000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.002651110000000, 0.154047250000000, 0.990811650000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 15.906264439999999, 0.000000000000000, -0.076259200000000 ] # a - [ 0.000000000000000, 8.958183810000000, 0.000000000000000 ] # b - [ -2.795771760000000, 0.000000000000000, 14.738735760000001 ] # c points: - symbol: P # 1 coordinates: [ 0.122583665000000, 0.802796710000000, 0.016001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.622583665000000, 0.802796710000000, 0.016001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.122583665000000, 0.802796710000000, 0.516001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.622583665000000, 0.802796710000000, 0.516001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.122583665000000, 0.197203290000000, 0.266001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.622583665000000, 0.197203290000000, 0.266001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.122583665000000, 0.197203290000000, 0.766001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.622583665000000, 0.197203290000000, 0.766001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.181651865000000, 0.954046220000000, 0.125214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.681651865000000, 0.954046220000000, 0.125214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.181651865000000, 0.954046220000000, 0.625214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.681651865000000, 0.954046220000000, 0.625214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.181651865000000, 0.045953780000000, 0.375214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.681651865000000, 0.045953780000000, 0.375214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.181651865000000, 0.045953780000000, 0.875214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.681651865000000, 0.045953780000000, 0.875214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.063514695000000, 0.045953880000000, 0.156788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.563514695000000, 0.045953880000000, 0.156788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.063514695000000, 0.045953880000000, 0.656788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.563514695000000, 0.045953880000000, 0.656788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.063514695000000, 0.954046120000000, 0.406788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.563514695000000, 0.954046120000000, 0.406788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.063514695000000, 0.954046120000000, 0.906788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.563514695000000, 0.954046120000000, 0.906788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.372583665000000, 0.302796710000000, 0.016001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 26 coordinates: [ 0.872583665000000, 0.302796710000000, 0.016001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 27 coordinates: [ 0.372583665000000, 0.302796710000000, 0.516001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 28 coordinates: [ 0.872583665000000, 0.302796710000000, 0.516001755000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 29 coordinates: [ 0.372583665000000, 0.697203290000000, 0.266001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 30 coordinates: [ 0.872583665000000, 0.697203290000000, 0.266001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 31 coordinates: [ 0.372583665000000, 0.697203290000000, 0.766001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 32 coordinates: [ 0.872583665000000, 0.697203290000000, 0.766001755000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 33 coordinates: [ 0.431651865000000, 0.454046220000000, 0.125214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 34 coordinates: [ 0.931651865000000, 0.454046220000000, 0.125214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 35 coordinates: [ 0.431651865000000, 0.454046220000000, 0.625214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 36 coordinates: [ 0.931651865000000, 0.454046220000000, 0.625214050000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 37 coordinates: [ 0.431651865000000, 0.545953780000000, 0.375214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 38 coordinates: [ 0.931651865000000, 0.545953780000000, 0.375214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 39 coordinates: [ 0.431651865000000, 0.545953780000000, 0.875214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 40 coordinates: [ 0.931651865000000, 0.545953780000000, 0.875214050000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 41 coordinates: [ 0.313514695000000, 0.545953880000000, 0.156788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 42 coordinates: [ 0.813514695000000, 0.545953880000000, 0.156788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 43 coordinates: [ 0.313514695000000, 0.545953880000000, 0.656788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 44 coordinates: [ 0.813514695000000, 0.545953880000000, 0.656788140000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 45 coordinates: [ 0.313514695000000, 0.454046120000000, 0.406788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 46 coordinates: [ 0.813514695000000, 0.454046120000000, 0.406788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 47 coordinates: [ 0.313514695000000, 0.454046120000000, 0.906788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 48 coordinates: [ 0.813514695000000, 0.454046120000000, 0.906788140000000 ] mass: 30.973762 reduced_to: 21 - symbol: Cl # 49 coordinates: [ 0.372582980000000, 0.134432590000000, 0.265992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.872582980000000, 0.134432590000000, 0.265992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.372582980000000, 0.134432590000000, 0.765992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.872582980000000, 0.134432590000000, 0.765992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.372582980000000, 0.865567410000000, 0.015992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.872582980000000, 0.865567410000000, 0.015992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.372582980000000, 0.865567410000000, 0.515992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.872582980000000, 0.865567410000000, 0.515992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.122582980000000, 0.634432590000000, 0.265992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.622582980000000, 0.634432590000000, 0.265992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.122582980000000, 0.634432590000000, 0.765992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.622582980000000, 0.634432590000000, 0.765992460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.122582980000000, 0.365567410000000, 0.015992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 62 coordinates: [ 0.622582980000000, 0.365567410000000, 0.015992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 63 coordinates: [ 0.122582980000000, 0.365567410000000, 0.515992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 64 coordinates: [ 0.622582980000000, 0.365567410000000, 0.515992460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cd # 65 coordinates: [ 0.243841235000000, 0.845952310000000, 0.286597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.743841235000000, 0.845952310000000, 0.286597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.243841235000000, 0.845952310000000, 0.786597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.743841235000000, 0.845952310000000, 0.786597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.243841235000000, 0.154047690000000, 0.036597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.743841235000000, 0.154047690000000, 0.036597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.243841235000000, 0.154047690000000, 0.536597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.743841235000000, 0.154047690000000, 0.536597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.251325555000000, 0.345952750000000, 0.245405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.751325555000000, 0.345952750000000, 0.245405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.251325555000000, 0.345952750000000, 0.745405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.751325555000000, 0.345952750000000, 0.745405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.251325555000000, 0.654047250000000, 0.495405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.751325555000000, 0.654047250000000, 0.495405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.251325555000000, 0.654047250000000, 0.995405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.751325555000000, 0.654047250000000, 0.995405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.493841235000000, 0.345952310000000, 0.286597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.993841235000000, 0.345952310000000, 0.286597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.493841235000000, 0.345952310000000, 0.786597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.993841235000000, 0.345952310000000, 0.786597765000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.493841235000000, 0.654047690000000, 0.036597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.993841235000000, 0.654047690000000, 0.036597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.493841235000000, 0.654047690000000, 0.536597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 88 coordinates: [ 0.993841235000000, 0.654047690000000, 0.536597765000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 89 coordinates: [ 0.001325555000000, 0.845952750000000, 0.245405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 90 coordinates: [ 0.501325555000000, 0.845952750000000, 0.245405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 91 coordinates: [ 0.001325555000000, 0.845952750000000, 0.745405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 92 coordinates: [ 0.501325555000000, 0.845952750000000, 0.745405825000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 93 coordinates: [ 0.001325555000000, 0.154047250000000, 0.495405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 94 coordinates: [ 0.501325555000000, 0.154047250000000, 0.495405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 95 coordinates: [ 0.001325555000000, 0.154047250000000, 0.995405825000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 96 coordinates: [ 0.501325555000000, 0.154047250000000, 0.995405825000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -0.815778560000000, 0.000134020000000, 0.272201530000000 ] - [ 0.000021860000000, -0.499209170000000, -0.000000980000000 ] - [ 0.642988740000000, -0.001137300000000, -0.205877800000000 ]- # 2 (P) - [ -0.815778560000000, -0.000134020000000, 0.272201530000000 ] - [ -0.000021860000000, -0.499209170000000, 0.000000980000000 ] - [ 0.642988740000000, 0.001137300000000, -0.205877800000000 ]- # 3 (P) - [ -0.568157390000000, -0.246661730000000, -0.119536770000000 ] - [ -0.076248940000000, -0.731997010000000, 0.361754010000000 ] - [ -0.330059590000000, 0.094946320000000, -1.347320930000000 ]- # 4 (P) - [ -0.568157390000000, 0.246661730000000, -0.119536770000000 ] - [ 0.076248940000000, -0.731997010000000, -0.361754010000000 ] - [ -0.330059590000000, -0.094946320000000, -1.347320930000000 ]- # 5 (P) - [ -0.567816990000000, -0.246651940000000, -0.119485930000000 ] - [ -0.077018910000000, -0.732454660000000, 0.361759820000000 ] - [ -0.332326740000000, 0.092085860000000, -1.348503540000000 ]- # 6 (P) - [ -0.567816990000000, 0.246651940000000, -0.119485930000000 ] - [ 0.077018910000000, -0.732454660000000, -0.361759820000000 ] - [ -0.332326740000000, -0.092085860000000, -1.348503540000000 ]- # 7 (Cl) - [ -2.285867720000000, 0.000015400000000, -0.219948080000000 ] - [ 0.000183470000000, -2.078654620000000, -0.000141810000000 ] - [ -0.076830970000000, -0.000203490000000, -1.274291730000000 ]- # 8 (Cl) - [ -2.285867720000000, -0.000015400000000, -0.219948080000000 ] - [ -0.000183470000000, -2.078654620000000, 0.000141810000000 ] - [ -0.076830970000000, 0.000203490000000, -1.274291730000000 ]- # 9 (Cd) - [ 2.118833960000000, -0.340082870000000, 0.093372770000000 ] - [ -0.397664530000000, 2.021071920000000, -0.137495780000000 ] - [ 0.048298050000000, -0.102226830000000, 2.087565260000000 ]- # 10 (Cd) - [ 2.118833960000000, 0.340082870000000, 0.093372770000000 ] - [ 0.397664530000000, 2.021071920000000, 0.137495780000000 ] - [ 0.048298050000000, 0.102226830000000, 2.087565260000000 ]- # 11 (Cd) - [ 2.118786710000000, 0.339962950000000, 0.093396480000000 ] - [ 0.397669140000000, 2.021243530000000, 0.137219860000000 ] - [ 0.047930520000000, 0.103230600000000, 2.088428750000000 ]- # 12 (Cd) - [ 2.118786710000000, -0.339962950000000, 0.093396480000000 ] - [ -0.397669140000000, 2.021243530000001, -0.137219860000000 ] - [ 0.047930520000000, -0.103230600000000, 2.088428750000000 ]dielectric_constant: - [ 8.503190020000000, 0.000000000000000, -0.094001880000000 ] - [ 0.000000000000000, 8.529254000000000, 0.000000000000000 ] - 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