# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/593c42ba-6679-4d33-89c0-e4d467fafb18/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 KBi(PSe3)2 / P2_1 (4) / materials id 568802](https://mdr.nims.go.jp/datasets/d214a08f-d4e3-4d77-8597-53859c7cdb67) ## 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, 1 ]primitive_cell: lattice: - [ 6.872992790000000, 0.000000000000000, -0.030417200000000 ] # a - [ 0.000000000000000, 7.519961810000000, 0.000000000000000 ] # b - [ -0.346615990000000, 0.000000000000000, 10.335827950000001 ] # c points: - symbol: K # 1 coordinates: [ 0.699186900000000, 0.952420250000000, 0.497719430000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.300813100000000, 0.452420250000000, 0.502280570000000 ] mass: 39.098300 - symbol: Bi # 3 coordinates: [ 0.787356930000000, 0.730417020000000, 0.986541450000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.212643070000000, 0.230417020000000, 0.013458550000000 ] mass: 208.980400 - symbol: P # 5 coordinates: [ 0.687072950000000, 0.245072880000000, 0.825559530000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.312927050000000, 0.745072880000000, 0.174440470000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.204237800000000, 0.971049240000000, 0.294944950000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.795762200000000, 0.471049240000000, 0.705055050000000 ] mass: 30.973762 - symbol: Se # 9 coordinates: [ 0.646057870000000, 0.367446840000000, 0.020605530000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.177648810000000, 0.885393420000000, 0.490957910000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.928449270000000, 0.048016050000000, 0.824237460000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.422351870000000, 0.179285160000000, 0.266106350000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.587519570000000, 0.647139450000000, 0.259062460000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.577648130000000, 0.679285160000000, 0.733893650000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.062648290000000, 0.560259690000000, 0.817748370000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.937351710000000, 0.060259690000000, 0.182251630000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.822351190000000, 0.385393420000000, 0.509042090000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.353942130000000, 0.867446840000000, 0.979394470000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.071550730000000, 0.548016050000000, 0.175762540000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.412480430000000, 0.147139450000000, 0.740937540000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.145518621538416, 0.000000000000000, 0.004880023285215 ] # a* - [ 0.000000000000000, 0.132979398734473, 0.000000000000000 ] # b* - [ 0.000428245229746, 0.000000000000000, 0.096765197861510 ] # c*unit_cell: lattice: - [ 6.872992790000000, 0.000000000000000, -0.030417200000000 ] # a - [ 0.000000000000000, 7.519961810000000, 0.000000000000000 ] # b - [ -0.346615990000000, 0.000000000000000, 10.335827950000001 ] # c points: - symbol: K # 1 coordinates: [ 0.699186900000000, 0.952420250000000, 0.497719430000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.300813100000000, 0.452420250000000, 0.502280570000000 ] mass: 39.098300 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.787356930000000, 0.730417020000000, 0.986541450000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.212643070000000, 0.230417020000000, 0.013458550000000 ] mass: 208.980400 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.687072950000000, 0.245072880000000, 0.825559530000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.312927050000000, 0.745072880000000, 0.174440470000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.204237800000000, 0.971049240000000, 0.294944950000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.795762200000000, 0.471049240000000, 0.705055050000000 ] mass: 30.973762 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.646057870000000, 0.367446840000000, 0.020605530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.177648810000000, 0.885393420000000, 0.490957910000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.928449270000000, 0.048016050000000, 0.824237460000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.422351870000000, 0.179285160000000, 0.266106350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.587519570000000, 0.647139450000000, 0.259062460000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.577648130000000, 0.679285160000000, 0.733893650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.062648290000000, 0.560259690000000, 0.817748370000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.937351710000000, 0.060259690000000, 0.182251630000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.822351190000000, 0.385393420000000, 0.509042090000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.353942130000000, 0.867446840000000, 0.979394470000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.071550730000000, 0.548016050000000, 0.175762540000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.412480430000000, 0.147139450000000, 0.740937540000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 13.745985579999999, 0.000000000000000, -0.060834400000000 ] # a - [ 0.000000000000000, 15.039923620000000, 0.000000000000000 ] # b - [ -0.346615990000000, 0.000000000000000, 10.335827950000001 ] # c points: - symbol: K # 1 coordinates: [ 0.349593450000000, 0.476210125000000, 0.497719430000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.849593450000000, 0.476210125000000, 0.497719430000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.349593450000000, 0.976210125000000, 0.497719430000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.849593450000000, 0.976210125000000, 0.497719430000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.150406550000000, 0.226210125000000, 0.502280570000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.650406550000000, 0.226210125000000, 0.502280570000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.150406550000000, 0.726210125000000, 0.502280570000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.650406550000000, 0.726210125000000, 0.502280570000000 ] mass: 39.098300 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.393678465000000, 0.365208510000000, 0.986541450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.893678465000000, 0.365208510000000, 0.986541450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.393678465000000, 0.865208510000000, 0.986541450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.893678465000000, 0.865208510000000, 0.986541450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.106321535000000, 0.115208510000000, 0.013458550000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.606321535000000, 0.115208510000000, 0.013458550000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.106321535000000, 0.615208510000000, 0.013458550000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.606321535000000, 0.615208510000000, 0.013458550000000 ] mass: 208.980400 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.343536475000000, 0.122536440000000, 0.825559530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.843536475000000, 0.122536440000000, 0.825559530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.343536475000000, 0.622536440000000, 0.825559530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.843536475000000, 0.622536440000000, 0.825559530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.156463525000000, 0.372536440000000, 0.174440470000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.656463525000000, 0.372536440000000, 0.174440470000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.156463525000000, 0.872536440000000, 0.174440470000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.656463525000000, 0.872536440000000, 0.174440470000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.102118900000000, 0.485524620000000, 0.294944950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.602118900000000, 0.485524620000000, 0.294944950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.102118900000000, 0.985524620000000, 0.294944950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.602118900000000, 0.985524620000000, 0.294944950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.397881100000000, 0.235524620000000, 0.705055050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.897881100000000, 0.235524620000000, 0.705055050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.397881100000000, 0.735524620000000, 0.705055050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.897881100000000, 0.735524620000000, 0.705055050000000 ] mass: 30.973762 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.323028935000000, 0.183723420000000, 0.020605530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.823028935000000, 0.183723420000000, 0.020605530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.323028935000000, 0.683723420000000, 0.020605530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.823028935000000, 0.683723420000000, 0.020605530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.088824405000000, 0.442696710000000, 0.490957910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.588824405000000, 0.442696710000000, 0.490957910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.088824405000000, 0.942696710000000, 0.490957910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.588824405000000, 0.942696710000000, 0.490957910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.464224635000000, 0.024008025000000, 0.824237460000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.964224635000000, 0.024008025000000, 0.824237460000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.464224635000000, 0.524008025000000, 0.824237460000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.964224635000000, 0.524008025000000, 0.824237460000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.211175935000000, 0.089642580000000, 0.266106350000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.711175935000000, 0.089642580000000, 0.266106350000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.211175935000000, 0.589642580000000, 0.266106350000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.711175935000000, 0.589642580000000, 0.266106350000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.293759785000000, 0.323569725000000, 0.259062460000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.793759785000000, 0.323569725000000, 0.259062460000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.293759785000000, 0.823569725000000, 0.259062460000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.793759785000000, 0.823569725000000, 0.259062460000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.288824065000000, 0.339642580000000, 0.733893650000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.788824065000000, 0.339642580000000, 0.733893650000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.288824065000000, 0.839642580000000, 0.733893650000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.788824065000000, 0.839642580000000, 0.733893650000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.031324145000000, 0.280129845000000, 0.817748370000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.531324145000000, 0.280129845000000, 0.817748370000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.031324145000000, 0.780129845000000, 0.817748370000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.531324145000000, 0.780129845000000, 0.817748370000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.468675855000000, 0.030129845000000, 0.182251630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.968675855000000, 0.030129845000000, 0.182251630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.468675855000000, 0.530129845000000, 0.182251630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.968675855000000, 0.530129845000000, 0.182251630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.411175595000000, 0.192696710000000, 0.509042090000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.911175595000000, 0.192696710000000, 0.509042090000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.411175595000000, 0.692696710000000, 0.509042090000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.911175595000000, 0.692696710000000, 0.509042090000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.176971065000000, 0.433723420000000, 0.979394470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.676971065000000, 0.433723420000000, 0.979394470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.176971065000000, 0.933723420000000, 0.979394470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.676971065000000, 0.933723420000000, 0.979394470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.035775365000000, 0.274008025000000, 0.175762540000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.535775365000000, 0.274008025000000, 0.175762540000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.035775365000000, 0.774008025000000, 0.175762540000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.535775365000000, 0.774008025000000, 0.175762540000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.206240215000000, 0.073569725000000, 0.740937540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.706240215000000, 0.073569725000000, 0.740937540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.206240215000000, 0.573569725000000, 0.740937540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.706240215000000, 0.573569725000000, 0.740937540000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.288723450000000, -0.061930450000000, 0.094029300000000 ] - [ 0.067450250000000, 1.175952230000000, -0.002721060000000 ] - [ 0.015228250000000, 0.198490910000000, 1.930407270000000 ]- # 2 (K) - [ 1.288723450000000, 0.061930450000000, 0.094029300000000 ] - [ -0.067450250000000, 1.175952230000000, 0.002721060000000 ] - [ 0.015228250000000, -0.198490910000000, 1.930407270000000 ]- # 3 (Bi) - [ 5.300784080000000, 0.511289710000000, 0.270779090000000 ] - [ -0.334046600000000, 6.055834510000000, 0.088998610000000 ] - [ -0.074167460000000, 0.260097900000000, 3.325457800000000 ]- # 4 (Bi) - [ 5.300784080000000, -0.511289710000000, 0.270779090000000 ] - [ 0.334046600000000, 6.055834510000000, -0.088998610000000 ] - [ -0.074167460000000, -0.260097900000000, 3.325457800000000 ]- # 5 (P) - [ 2.708294130000000, -0.711640570000000, 0.397320580000000 ] - [ -0.701725560000000, 1.994804990000000, 1.138859500000000 ] - [ 0.321626480000000, -0.532946010000000, 0.119935560000000 ]- # 6 (P) - [ 2.708294130000000, 0.711640570000000, 0.397320580000000 ] - [ 0.701725560000000, 1.994804990000000, -1.138859499999999 ] - [ 0.321626480000000, 0.532946010000000, 0.119935560000000 ]- # 7 (P) - [ 0.715376270000000, -0.069116500000000, 0.254831170000000 ] - [ 0.284321420000000, 1.398616060000000, 0.025897210000000 ] - [ -0.161811310000000, -1.308615410000000, 3.518684130000000 ]- # 8 (P) - [ 0.715376270000000, 0.069116500000000, 0.254831170000000 ] - [ -0.284321420000000, 1.398616060000000, -0.025897210000000 ] - [ -0.161811310000000, 1.308615410000000, 3.518684130000000 ]- # 9 (Se) - [ -2.157700920000000, -1.019154360000000, -0.343715820000000 ] - [ -1.121249720000000, -2.336533870000000, 0.115318250000000 ] - [ -0.009543440000000, 0.309888030000000, -0.764966080000000 ]- # 10 (Se) - [ -0.646310460000000, 0.054711700000000, 0.114216170000000 ] - [ -0.013434850000000, -0.955695200000000, 0.288069810000000 ] - [ 0.342143280000000, 0.645230270000000, -2.913728680000000 ]- # 11 (Se) - [ -2.030094670000000, 0.122767680000000, -0.345961280000000 ] - [ 0.254634120000000, -2.581848270000000, 0.274120160000000 ] - [ -0.310891740000000, 0.159995010000000, -1.016381560000000 ]- # 12 (Se) - [ -1.310646970000000, -0.106596070000000, -0.786043500000000 ] - [ -0.527875490000000, -1.567260520000000, 0.084362910000000 ] - [ -0.377997610000000, 0.324867510000000, -1.637978280000000 ]- # 13 (Se) - [ -2.290836360000000, 0.170538660000000, 0.153411990000000 ] - [ 0.485835030000000, -1.555869730000000, -0.108729550000000 ] - [ 0.244027270000000, -0.441033320000000, -0.889533090000000 ]- # 14 (Se) - [ -1.310646970000000, 0.106596070000000, -0.786043500000000 ] - [ 0.527875490000000, -1.567260520000000, -0.084362910000000 ] - [ -0.377997610000000, -0.324867510000000, -1.637978280000000 ]- # 15 (Se) - [ -1.577588540000000, 0.846316440000000, 0.191132290000000 ] - [ 0.723373650000000, -1.628000200000000, 0.050105150000000 ] - [ 0.011386300000000, -0.127327920000000, -1.671897060000000 ]- # 16 (Se) - [ -1.577588540000000, -0.846316440000000, 0.191132290000000 ] - [ -0.723373650000000, -1.628000200000000, -0.050105150000000 ] - [ 0.011386300000000, 0.127327920000000, -1.671897060000000 ]- # 17 (Se) - [ -0.646310460000000, -0.054711700000000, 0.114216170000000 ] - [ 0.013434850000000, -0.955695200000000, -0.288069810000000 ] - [ 0.342143280000000, -0.645230270000000, -2.913728680000000 ]- # 18 (Se) - [ -2.157700920000000, 1.019154360000000, -0.343715820000000 ] - [ 1.121249720000000, -2.336533870000000, -0.115318250000000 ] - [ -0.009543440000000, -0.309888030000000, -0.764966080000000 ]- # 19 (Se) - [ -2.030094670000000, -0.122767680000000, -0.345961280000000 ] - [ -0.254634120000000, -2.581848270000000, -0.274120160000000 ] - [ -0.310891740000000, -0.159995010000000, -1.016381560000000 ]- # 20 (Se) - [ -2.290836360000000, -0.170538660000000, 0.153411990000000 ] - [ -0.485835030000000, -1.555869730000000, 0.108729550000000 ] - [ 0.244027270000000, 0.441033320000000, -0.889533090000000 ]dielectric_constant: - [ 9.138268760000001, 0.000000000000000, 0.159727680000000 ] - 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