# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ea30f91-fda7-4909-b7a0-14e078d554ba/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 KLaSiSe4 / P2_1 (4) / materials id 861606](https://mdr.nims.go.jp/datasets/efbd9d35-f92b-451e-8f79-bf7fbc0a420f) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.737215610000000, 0.000000000000000, -0.027692460000000 ] # a - [ 0.000000000000000, 6.942289980000000, 0.000000000000000 ] # b - [ -2.798150550000000, 0.000000000000000, 8.621267359999999 ] # c points: - symbol: K # 1 coordinates: [ 0.261464160000000, 0.011014120000000, 0.064898890000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.738535840000000, 0.511014120000000, 0.935101110000000 ] mass: 39.098300 - symbol: La # 3 coordinates: [ 0.770022200000000, 0.500610830000000, 0.448835640000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.229977800000000, 0.000610830000000, 0.551164360000000 ] mass: 138.905470 - symbol: Si # 5 coordinates: [ 0.211462360000000, 0.530737630000000, 0.315540530000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.788537640000000, 0.030737630000000, 0.684459470000000 ] mass: 28.085500 - symbol: Se # 7 coordinates: [ 0.407754180000000, 0.531849200000000, 0.155451660000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.969279620000000, 0.772168940000000, 0.265357820000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.010459150000000, 0.259826870000000, 0.278921070000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.595973670000000, 0.071791420000000, 0.429910700000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.404026330000000, 0.571791420000000, 0.570089300000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.989540850000000, 0.759826870000000, 0.721078930000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.030720380000000, 0.272168940000000, 0.734642180000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.592245820000000, 0.031849200000000, 0.844548340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.148627551438126, 0.000000000000000, 0.048239110032860 ] # a* - [ 0.000000000000000, 0.144044688839114, 0.000000000000000 ] # b* - [ 0.000477408059770, 0.000000000000000, 0.116147176257508 ] # c*unit_cell: lattice: - [ 6.737215610000000, 0.000000000000000, -0.027692460000000 ] # a - [ 0.000000000000000, 6.942289980000000, 0.000000000000000 ] # b - [ -2.798150550000000, 0.000000000000000, 8.621267359999999 ] # c points: - symbol: K # 1 coordinates: [ 0.261464160000000, 0.011014120000000, 0.064898890000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.738535840000000, 0.511014120000000, 0.935101110000000 ] mass: 39.098300 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.770022200000000, 0.500610830000000, 0.448835640000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.229977800000000, 0.000610830000000, 0.551164360000000 ] mass: 138.905470 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.211462360000000, 0.530737630000000, 0.315540530000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.788537640000000, 0.030737630000000, 0.684459470000000 ] mass: 28.085500 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.407754180000000, 0.531849200000000, 0.155451660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.969279620000000, 0.772168940000000, 0.265357820000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.010459150000000, 0.259826870000000, 0.278921070000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.595973670000000, 0.071791420000000, 0.429910700000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.404026330000000, 0.571791420000000, 0.570089300000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.989540850000000, 0.759826870000000, 0.721078930000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.030720380000000, 0.272168940000000, 0.734642180000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.592245820000000, 0.031849200000000, 0.844548340000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 13.474431220000000, 0.000000000000000, -0.055384920000000 ] # a - [ 0.000000000000000, 13.884579960000000, 0.000000000000000 ] # b - [ -5.596301100000000, 0.000000000000000, 17.242534719999998 ] # c points: - symbol: K # 1 coordinates: [ 0.130732080000000, 0.005507060000000, 0.032449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.630732080000000, 0.005507060000000, 0.032449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.130732080000000, 0.505507060000000, 0.032449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.630732080000000, 0.505507060000000, 0.032449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.130732080000000, 0.005507060000000, 0.532449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.630732080000000, 0.005507060000000, 0.532449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.130732080000000, 0.505507060000000, 0.532449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.630732080000000, 0.505507060000000, 0.532449445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.369267920000000, 0.255507060000000, 0.467550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.869267920000000, 0.255507060000000, 0.467550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.369267920000000, 0.755507060000000, 0.467550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.869267920000000, 0.755507060000000, 0.467550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.369267920000000, 0.255507060000000, 0.967550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.869267920000000, 0.255507060000000, 0.967550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.369267920000000, 0.755507060000000, 0.967550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.869267920000000, 0.755507060000000, 0.967550555000000 ] mass: 39.098300 reduced_to: 9 - symbol: La # 17 coordinates: [ 0.385011100000000, 0.250305415000000, 0.224417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.885011100000000, 0.250305415000000, 0.224417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.385011100000000, 0.750305415000000, 0.224417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.885011100000000, 0.750305415000000, 0.224417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.385011100000000, 0.250305415000000, 0.724417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 22 coordinates: [ 0.885011100000000, 0.250305415000000, 0.724417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 23 coordinates: [ 0.385011100000000, 0.750305415000000, 0.724417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 24 coordinates: [ 0.885011100000000, 0.750305415000000, 0.724417820000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 25 coordinates: [ 0.114988900000000, 0.000305415000000, 0.275582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.614988900000000, 0.000305415000000, 0.275582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.114988900000000, 0.500305415000000, 0.275582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.614988900000000, 0.500305415000000, 0.275582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.114988900000000, 0.000305415000000, 0.775582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 30 coordinates: [ 0.614988900000000, 0.000305415000000, 0.775582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 31 coordinates: [ 0.114988900000000, 0.500305415000000, 0.775582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 32 coordinates: [ 0.614988900000000, 0.500305415000000, 0.775582180000000 ] mass: 138.905470 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.105731180000000, 0.265368815000000, 0.157770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.605731180000000, 0.265368815000000, 0.157770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.105731180000000, 0.765368815000000, 0.157770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.605731180000000, 0.765368815000000, 0.157770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.105731180000000, 0.265368815000000, 0.657770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.605731180000000, 0.265368815000000, 0.657770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.105731180000000, 0.765368815000000, 0.657770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.605731180000000, 0.765368815000000, 0.657770265000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.394268820000000, 0.015368815000000, 0.342229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.894268820000000, 0.015368815000000, 0.342229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.394268820000000, 0.515368815000000, 0.342229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.894268820000000, 0.515368815000000, 0.342229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.394268820000000, 0.015368815000000, 0.842229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.894268820000000, 0.015368815000000, 0.842229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.394268820000000, 0.515368815000000, 0.842229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.894268820000000, 0.515368815000000, 0.842229735000000 ] mass: 28.085500 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.203877090000000, 0.265924600000000, 0.077725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.703877090000000, 0.265924600000000, 0.077725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.203877090000000, 0.765924600000000, 0.077725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.703877090000000, 0.765924600000000, 0.077725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.203877090000000, 0.265924600000000, 0.577725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.703877090000000, 0.265924600000000, 0.577725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.203877090000000, 0.765924600000000, 0.577725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.703877090000000, 0.765924600000000, 0.577725830000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.484639810000000, 0.386084470000000, 0.132678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.984639810000000, 0.386084470000000, 0.132678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.484639810000000, 0.886084470000000, 0.132678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.984639810000000, 0.886084470000000, 0.132678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.484639810000000, 0.386084470000000, 0.632678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.984639810000000, 0.386084470000000, 0.632678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.484639810000000, 0.886084470000000, 0.632678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.984639810000000, 0.886084470000000, 0.632678910000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.005229575000000, 0.129913435000000, 0.139460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.505229575000000, 0.129913435000000, 0.139460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.005229575000000, 0.629913435000000, 0.139460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.505229575000000, 0.629913435000000, 0.139460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.005229575000000, 0.129913435000000, 0.639460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.505229575000000, 0.129913435000000, 0.639460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.005229575000000, 0.629913435000000, 0.639460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.505229575000000, 0.629913435000000, 0.639460535000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.297986835000000, 0.035895710000000, 0.214955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.797986835000000, 0.035895710000000, 0.214955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.297986835000000, 0.535895710000000, 0.214955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.797986835000000, 0.535895710000000, 0.214955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.297986835000000, 0.035895710000000, 0.714955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.797986835000000, 0.035895710000000, 0.714955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.297986835000000, 0.535895710000000, 0.714955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.797986835000000, 0.535895710000000, 0.714955350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.202013165000000, 0.285895710000000, 0.285044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.702013165000000, 0.285895710000000, 0.285044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.202013165000000, 0.785895710000000, 0.285044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.702013165000000, 0.785895710000000, 0.285044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.202013165000000, 0.285895710000000, 0.785044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.702013165000000, 0.285895710000000, 0.785044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.202013165000000, 0.785895710000000, 0.785044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.702013165000000, 0.785895710000000, 0.785044650000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.494770425000000, 0.379913435000000, 0.360539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.994770425000000, 0.379913435000000, 0.360539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.494770425000000, 0.879913435000000, 0.360539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.994770425000000, 0.879913435000000, 0.360539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.494770425000000, 0.379913435000000, 0.860539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.994770425000000, 0.379913435000000, 0.860539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.494770425000000, 0.879913435000000, 0.860539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.994770425000000, 0.879913435000000, 0.860539465000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.015360190000000, 0.136084470000000, 0.367321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.515360190000000, 0.136084470000000, 0.367321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.015360190000000, 0.636084470000000, 0.367321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.515360190000000, 0.636084470000000, 0.367321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.015360190000000, 0.136084470000000, 0.867321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.515360190000000, 0.136084470000000, 0.867321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.015360190000000, 0.636084470000000, 0.867321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.515360190000000, 0.636084470000000, 0.867321090000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.296122910000000, 0.015924600000000, 0.422274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.796122910000000, 0.015924600000000, 0.422274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.296122910000000, 0.515924600000000, 0.422274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.796122910000000, 0.515924600000000, 0.422274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.296122910000000, 0.015924600000000, 0.922274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.796122910000000, 0.015924600000000, 0.922274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.296122910000000, 0.515924600000000, 0.922274170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.796122910000000, 0.515924600000000, 0.922274170000000 ] mass: 78.960000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.192234810000000, -0.000654370000000, -0.023752560000000 ] - [ -0.005011900000000, 1.367669620000000, 0.002148090000000 ] - [ -0.098714960000000, -0.032832000000000, 1.868029980000000 ]- # 2 (K) - [ 1.192234810000000, 0.000654370000000, -0.023752560000000 ] - [ 0.005011900000000, 1.367669620000000, -0.002148090000000 ] - [ -0.098714960000000, 0.032832000000000, 1.868029980000000 ]- # 3 (La) - [ 4.544883900000000, -0.023941940000000, -0.108709810000000 ] - [ -0.122133940000000, 3.366487920000000, 0.027348820000000 ] - [ 0.145786470000000, -0.179921240000000, 2.094552970000000 ]- # 4 (La) - [ 4.544883900000000, 0.023941940000000, -0.108709810000000 ] - [ 0.122133940000000, 3.366487920000000, -0.027348820000000 ] - [ 0.145786470000000, 0.179921240000000, 2.094552970000000 ]- # 5 (Si) - [ 2.695537550000000, 0.040931470000000, -0.091537680000000 ] - [ -0.014715960000000, 2.288794290000000, 0.348527030000000 ] - [ -0.458201990000000, 0.018667820000000, 1.340870800000000 ]- # 6 (Si) - [ 2.695537550000000, -0.040931470000000, -0.091537680000000 ] - [ 0.014715960000000, 2.288794290000000, -0.348527030000000 ] - [ -0.458201990000000, -0.018667820000000, 1.340870800000000 ]- # 7 (Se) - [ -2.456330030000000, 0.099147980000000, 0.178132080000000 ] - [ 0.142024150000000, -1.003282470000000, 0.057401110000000 ] - [ 0.379334530000000, 0.097829930000000, -1.732932190000000 ]- # 8 (Se) - [ -1.822519470000000, -0.028250550000000, 0.021685090000000 ] - [ 0.080787840000000, -2.103283350000000, -0.204105130000000 ] - [ 0.066898090000000, -0.049510630000000, -1.109349480000000 ]- # 9 (Se) - [ -1.901138420000000, -0.044429120000000, 0.184171070000000 ] - [ -0.046056810000000, -2.217789190000000, 0.279670840000000 ] - [ 0.096853280000000, 0.149336980000000, -1.088337070000000 ]- # 10 (Se) - [ -2.252668350000000, -0.352617210000000, -0.159988190000000 ] - [ -0.299209980000000, -1.698596810000000, 0.251993200000000 ] - [ -0.131955410000000, 0.142030270000000, -1.372835030000000 ]- # 11 (Se) - [ -2.252668350000000, 0.352617210000000, -0.159988190000000 ] - [ 0.299209980000000, -1.698596810000000, -0.251993200000000 ] - [ -0.131955410000000, -0.142030270000000, -1.372835030000000 ]- # 12 (Se) - [ -1.901138420000000, 0.044429120000000, 0.184171070000000 ] - [ 0.046056810000000, -2.217789190000000, -0.279670840000000 ] - [ 0.096853280000000, -0.149336980000000, -1.088337070000000 ]- # 13 (Se) - [ -1.822519470000000, 0.028250550000000, 0.021685090000000 ] - [ -0.080787840000000, -2.103283350000000, 0.204105130000000 ] - [ 0.066898090000000, 0.049510630000000, -1.109349480000000 ]- # 14 (Se) - [ -2.456330030000000, -0.099147980000000, 0.178132080000000 ] - [ -0.142024150000000, -1.003282470000000, -0.057401110000000 ] - [ 0.379334530000000, -0.097829930000000, -1.732932190000001 ]dielectric_constant: - [ 6.254370620000000, 0.000000000000000, -0.088900750000000 ] - 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