# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/143bd22b-208b-4e7c-bf9c-b4929393dc37/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 RbHgSbSe3 / P2_1/c (14) / materials id 6300](https://mdr.nims.go.jp/datasets/c9c5d3e0-6e2c-44f1-8728-26c64c20bb0e) ## 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: - [ 7.735996240000000, 0.000000000000000, -0.031062560000000 ] # a - [ 0.000000000000000, 11.211477580000000, 0.000000000000000 ] # b - [ -2.468104840000000, 0.000000000000000, 8.457040729999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.231774420000000, 0.547420160000000, 0.456342100000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.768225580000000, 0.047420160000000, 0.043657900000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.768225580000000, 0.452579840000000, 0.543657900000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.231774420000000, 0.952579840000000, 0.956342100000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.232053010000000, 0.952309660000000, 0.409193530000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.767946990000000, 0.452309660000000, 0.090806470000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.767946990000000, 0.047690340000000, 0.590806470000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.630466920000000, 0.769569360000000, 0.782563280000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.630466920000000, 0.730430640000000, 0.282563280000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.369533080000000, 0.230430640000000, 0.217436720000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.369533080000000, 0.269569360000000, 0.717436720000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.232053010000000, 0.547690340000000, 0.909193530000000 ] mass: 78.960000 - symbol: Rb # 13 coordinates: [ 0.989314640000000, 0.755533900000000, 0.621829180000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.989314640000000, 0.744466100000000, 0.121829180000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.010685360000000, 0.255533900000000, 0.878170820000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.010685360000000, 0.244466100000000, 0.378170820000000 ] mass: 85.467800 - symbol: Sb # 17 coordinates: [ 0.546722440000000, 0.500629920000000, 0.262631980000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.453277560000000, 0.499370080000000, 0.737368020000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.546722440000000, 0.999370080000000, 0.762631980000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.453277560000000, 0.000629920000000, 0.237368020000000 ] mass: 121.760000 - symbol: Hg # 21 coordinates: [ 0.409042480000000, 0.749544720000000, 0.477487790000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.590957520000000, 0.249544720000000, 0.022512210000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.590957520000000, 0.250455280000000, 0.522512210000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.409042480000000, 0.750455280000000, 0.977487790000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.129417489094754, 0.000000000000000, 0.037769231745844 ] # a* - [ 0.000000000000000, 0.089194309390930, 0.000000000000000 ] # b* - [ 0.000475348132804, 0.000000000000000, 0.118383396863132 ] # c*unit_cell: lattice: - [ 7.735996240000000, 0.000000000000000, -0.031062560000000 ] # a - [ 0.000000000000000, 11.211477580000000, 0.000000000000000 ] # b - [ -2.468104840000000, 0.000000000000000, 8.457040729999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.231774420000000, 0.547420160000000, 0.456342100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.768225580000000, 0.047420160000000, 0.043657900000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.768225580000000, 0.452579840000000, 0.543657900000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.231774420000000, 0.952579840000000, 0.956342100000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.232053010000000, 0.952309660000000, 0.409193530000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.767946990000000, 0.452309660000000, 0.090806470000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.767946990000000, 0.047690340000000, 0.590806470000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.630466920000000, 0.769569360000000, 0.782563280000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.630466920000000, 0.730430640000000, 0.282563280000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.369533080000000, 0.230430640000000, 0.217436720000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.369533080000000, 0.269569360000000, 0.717436720000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.232053010000000, 0.547690340000000, 0.909193530000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.989314640000000, 0.755533900000000, 0.621829180000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.989314640000000, 0.744466100000000, 0.121829180000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.010685360000000, 0.255533900000000, 0.878170820000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.010685360000000, 0.244466100000000, 0.378170820000000 ] mass: 85.467800 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.546722440000000, 0.500629920000000, 0.262631980000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.453277560000000, 0.499370080000000, 0.737368020000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.546722440000000, 0.999370080000000, 0.762631980000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.453277560000000, 0.000629920000000, 0.237368020000000 ] mass: 121.760000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.409042480000000, 0.749544720000000, 0.477487790000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.590957520000000, 0.249544720000000, 0.022512210000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.590957520000000, 0.250455280000000, 0.522512210000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.409042480000000, 0.750455280000000, 0.977487790000000 ] mass: 200.590000 reduced_to: 24supercell: lattice: - [ 15.471992480000001, 0.000000000000000, -0.062125120000000 ] # a - [ 0.000000000000000, 11.211477580000000, 0.000000000000000 ] # b - [ -4.936209680000000, 0.000000000000000, 16.914081459999998 ] # c points: - symbol: Se # 1 coordinates: [ 0.115887210000000, 0.547420160000000, 0.228171050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.615887210000000, 0.547420160000000, 0.228171050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.115887210000000, 0.547420160000000, 0.728171050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.615887210000000, 0.547420160000000, 0.728171050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.384112790000000, 0.047420160000000, 0.021828950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.884112790000000, 0.047420160000000, 0.021828950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.384112790000000, 0.047420160000000, 0.521828950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.884112790000000, 0.047420160000000, 0.521828950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.384112790000000, 0.452579840000000, 0.271828950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.884112790000000, 0.452579840000000, 0.271828950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.384112790000000, 0.452579840000000, 0.771828950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.884112790000000, 0.452579840000000, 0.771828950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.115887210000000, 0.952579840000000, 0.478171050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.615887210000000, 0.952579840000000, 0.478171050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.115887210000000, 0.952579840000000, 0.978171050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.615887210000000, 0.952579840000000, 0.978171050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.116026505000000, 0.952309660000000, 0.204596765000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.616026505000000, 0.952309660000000, 0.204596765000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.116026505000000, 0.952309660000000, 0.704596765000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.616026505000000, 0.952309660000000, 0.704596765000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.383973495000000, 0.452309660000000, 0.045403235000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.883973495000000, 0.452309660000000, 0.045403235000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.383973495000000, 0.452309660000000, 0.545403235000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.883973495000000, 0.452309660000000, 0.545403235000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.383973495000000, 0.047690340000000, 0.295403235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.883973495000000, 0.047690340000000, 0.295403235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.383973495000000, 0.047690340000000, 0.795403235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.883973495000000, 0.047690340000000, 0.795403235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.315233460000000, 0.769569360000000, 0.391281640000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.815233460000000, 0.769569360000000, 0.391281640000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.315233460000000, 0.769569360000000, 0.891281640000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.815233460000000, 0.769569360000000, 0.891281640000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.315233460000000, 0.730430640000000, 0.141281640000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.815233460000000, 0.730430640000000, 0.141281640000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.315233460000000, 0.730430640000000, 0.641281640000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.815233460000000, 0.730430640000000, 0.641281640000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.184766540000000, 0.230430640000000, 0.108718360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.684766540000000, 0.230430640000000, 0.108718360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.184766540000000, 0.230430640000000, 0.608718360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.684766540000000, 0.230430640000000, 0.608718360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.184766540000000, 0.269569360000000, 0.358718360000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.684766540000000, 0.269569360000000, 0.358718360000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.184766540000000, 0.269569360000000, 0.858718360000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.684766540000000, 0.269569360000000, 0.858718360000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.116026505000000, 0.547690340000000, 0.454596765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.616026505000000, 0.547690340000000, 0.454596765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.116026505000000, 0.547690340000000, 0.954596765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.616026505000000, 0.547690340000000, 0.954596765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Rb # 49 coordinates: [ 0.494657320000000, 0.755533900000000, 0.310914590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.994657320000000, 0.755533900000000, 0.310914590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.494657320000000, 0.755533900000000, 0.810914590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.994657320000000, 0.755533900000000, 0.810914590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.494657320000000, 0.744466100000000, 0.060914590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.994657320000000, 0.744466100000000, 0.060914590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.494657320000000, 0.744466100000000, 0.560914590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.994657320000000, 0.744466100000000, 0.560914590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.005342680000000, 0.255533900000000, 0.439085410000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.505342680000000, 0.255533900000000, 0.439085410000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.005342680000000, 0.255533900000000, 0.939085410000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.505342680000000, 0.255533900000000, 0.939085410000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.005342680000000, 0.244466100000000, 0.189085410000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.505342680000000, 0.244466100000000, 0.189085410000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.005342680000000, 0.244466100000000, 0.689085410000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.505342680000000, 0.244466100000000, 0.689085410000000 ] mass: 85.467800 reduced_to: 61 - symbol: Sb # 65 coordinates: [ 0.273361220000000, 0.500629920000000, 0.131315990000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.773361220000000, 0.500629920000000, 0.131315990000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.273361220000000, 0.500629920000000, 0.631315990000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.773361220000000, 0.500629920000000, 0.631315990000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.226638780000000, 0.499370080000000, 0.368684010000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.726638780000000, 0.499370080000000, 0.368684010000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.226638780000000, 0.499370080000000, 0.868684010000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 72 coordinates: [ 0.726638780000000, 0.499370080000000, 0.868684010000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.273361220000000, 0.999370080000000, 0.381315990000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.773361220000000, 0.999370080000000, 0.381315990000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.273361220000000, 0.999370080000000, 0.881315990000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.773361220000000, 0.999370080000000, 0.881315990000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.226638780000000, 0.000629920000000, 0.118684010000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.726638780000000, 0.000629920000000, 0.118684010000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.226638780000000, 0.000629920000000, 0.618684010000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.726638780000000, 0.000629920000000, 0.618684010000000 ] mass: 121.760000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.204521240000000, 0.749544720000000, 0.238743895000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.704521240000000, 0.749544720000000, 0.238743895000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.204521240000000, 0.749544720000000, 0.738743895000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.704521240000000, 0.749544720000000, 0.738743895000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.295478760000000, 0.249544720000000, 0.011256105000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 86 coordinates: [ 0.795478760000000, 0.249544720000000, 0.011256105000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 87 coordinates: [ 0.295478760000000, 0.249544720000000, 0.511256105000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 88 coordinates: [ 0.795478760000000, 0.249544720000000, 0.511256105000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 89 coordinates: [ 0.295478760000000, 0.250455280000000, 0.261256105000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.795478760000000, 0.250455280000000, 0.261256105000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.295478760000000, 0.250455280000000, 0.761256105000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.795478760000000, 0.250455280000000, 0.761256105000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.204521240000000, 0.750455280000000, 0.488743895000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 94 coordinates: [ 0.704521240000000, 0.750455280000000, 0.488743895000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 95 coordinates: [ 0.204521240000000, 0.750455280000000, 0.988743895000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 96 coordinates: [ 0.704521240000000, 0.750455280000000, 0.988743895000000 ] mass: 200.590000 reduced_to: 93born_effective_charge:- # 1 (Se) - [ -1.263304320000000, -0.124341660000000, 0.288914840000000 ] - [ -0.028730850000000, -2.160410130000000, 0.293130160000000 ] - [ -0.083828440000000, 0.619650270000000, -3.178614440000000 ]- # 2 (Se) - [ -1.263304320000000, 0.124341660000000, 0.288914840000000 ] - [ 0.028730850000000, -2.160410130000000, -0.293130160000000 ] - [ -0.083828440000000, -0.619650270000000, -3.178614440000000 ]- # 3 (Se) - [ -1.263304320000000, -0.124341660000000, 0.288914840000000 ] - [ -0.028730850000000, -2.160410130000000, 0.293130160000000 ] - [ -0.083828440000000, 0.619650270000000, -3.178614440000000 ]- # 4 (Se) - [ -1.263304320000000, 0.124341660000000, 0.288914840000000 ] - [ 0.028730850000000, -2.160410130000000, -0.293130160000000 ] - [ -0.083828440000000, -0.619650270000000, -3.178614440000000 ]- # 5 (Se) - [ -1.859898010000000, -0.169179910000000, 0.616888390000000 ] - [ -0.086717080000000, -2.193347760000000, 0.330407420000000 ] - [ 1.005590700000000, 0.636356910000000, -2.742854550000000 ]- # 6 (Se) - [ -1.859898010000000, 0.169179910000000, 0.616888390000000 ] - [ 0.086717080000000, -2.193347760000000, -0.330407420000000 ] - [ 1.005590700000000, -0.636356910000000, -2.742854550000000 ]- # 7 (Se) - [ -1.859898010000000, -0.169179910000000, 0.616888390000000 ] - [ -0.086717080000000, -2.193347760000000, 0.330407420000000 ] - [ 1.005590700000000, 0.636356910000000, -2.742854550000000 ]- # 8 (Se) - [ -1.281473000000000, -0.088179300000000, 0.517649630000000 ] - [ 0.594695030000000, -3.795543150000000, 0.123313530000000 ] - [ 0.494357280000000, -0.037102650000000, -2.845772900000000 ]- # 9 (Se) - [ -1.281473000000000, 0.088179300000000, 0.517649630000000 ] - [ -0.594695030000000, -3.795543150000000, -0.123313530000000 ] - [ 0.494357280000000, 0.037102650000000, -2.845772900000000 ]- # 10 (Se) - [ -1.281473000000000, -0.088179300000000, 0.517649630000000 ] - [ 0.594695030000000, -3.795543150000000, 0.123313530000000 ] - [ 0.494357280000000, -0.037102650000000, -2.845772900000000 ]- # 11 (Se) - [ -1.281473000000000, 0.088179300000000, 0.517649630000000 ] - [ -0.594695030000000, -3.795543150000000, -0.123313530000000 ] - [ 0.494357280000000, 0.037102650000000, -2.845772900000000 ]- # 12 (Se) - [ -1.859898010000000, 0.169179910000000, 0.616888390000000 ] - [ 0.086717080000000, -2.193347760000000, -0.330407420000000 ] - [ 1.005590700000000, -0.636356910000000, -2.742854550000000 ]- # 13 (Rb) - [ 1.773853190000000, -0.101565010000000, 0.153829710000000 ] - [ -0.067355210000000, 1.494592000000000, 0.208685630000000 ] - [ 0.149455780000000, 0.102900490000000, 1.290936990000000 ]- # 14 (Rb) - [ 1.773853190000000, 0.101565010000000, 0.153829710000000 ] - [ 0.067355210000000, 1.494592000000000, -0.208685630000000 ] - [ 0.149455780000000, -0.102900490000000, 1.290936990000000 ]- # 15 (Rb) - [ 1.773853190000000, 0.101565010000000, 0.153829710000000 ] - [ 0.067355210000000, 1.494592000000000, -0.208685630000000 ] - [ 0.149455780000000, -0.102900490000000, 1.290936990000000 ]- # 16 (Rb) - [ 1.773853190000000, -0.101565010000000, 0.153829710000000 ] - [ -0.067355210000000, 1.494592000000000, 0.208685630000000 ] - [ 0.149455780000000, 0.102900490000000, 1.290936990000000 ]- # 17 (Sb) - [ 1.584375060000000, -0.391899670000000, -1.083484680000000 ] - [ -0.243430550000000, 3.814335340000000, -0.043286100000000 ] - [ -1.092315710000000, -0.113281950000000, 4.911738960000000 ]- # 18 (Sb) - [ 1.584375060000000, -0.391899670000000, -1.083484680000000 ] - [ -0.243430550000000, 3.814335340000000, -0.043286100000000 ] - [ -1.092315710000000, -0.113281950000000, 4.911738960000000 ]- # 19 (Sb) - [ 1.584375060000000, 0.391899670000000, -1.083484680000000 ] - [ 0.243430550000000, 3.814335340000000, 0.043286100000000 ] - [ -1.092315710000000, 0.113281950000000, 4.911738960000000 ]- # 20 (Sb) - [ 1.584375060000000, 0.391899670000000, -1.083484680000000 ] - [ 0.243430550000000, 3.814335340000000, 0.043286100000000 ] - [ -1.092315710000000, 0.113281950000000, 4.911738960000000 ]- # 21 (Hg) - [ 1.046447080000000, 0.180610690000000, -0.493797900000000 ] - [ -0.221345340000000, 2.840373680000000, 0.786786700000000 ] - [ -0.473259620000000, -0.521139330000000, 2.564565960000000 ]- # 22 (Hg) - [ 1.046447080000000, -0.180610690000000, -0.493797900000000 ] - [ 0.221345340000000, 2.840373680000000, -0.786786700000000 ] - [ -0.473259620000000, 0.521139330000000, 2.564565960000000 ]- # 23 (Hg) - [ 1.046447080000000, 0.180610690000000, -0.493797900000000 ] - [ -0.221345340000000, 2.840373680000000, 0.786786700000000 ] - [ -0.473259620000000, -0.521139330000000, 2.564565960000000 ]- # 24 (Hg) - [ 1.046447080000000, -0.180610690000000, -0.493797900000000 ] - [ 0.221345340000000, 2.840373680000000, -0.786786700000000 ] - [ -0.473259620000000, 0.521139330000000, 2.564565960000000 ]dielectric_constant: - [ 5.989483350000000, 0.000000000000000, -1.235096110000000 ] - [ 0.000000000000000, 11.522563200000000, 0.000000000000000 ] - [ -1.235069580000000, 0.000000000000000, 9.618951670000000 ]displacements:- atom: 1 displacement: [ 0.0099999193866920, 0.0000000000000000, -0.0000401529533246 ] forces: - [ -0.0392547100000000, -0.0008268900000000, -0.0236836300000000 ] - [ -0.0006284700000000, 0.0152392500000000, -0.0018843600000000 ] - [ -0.0014256000000000, 0.0153336100000000, -0.0020018500000000 ] - [ -0.0010098900000000, 0.0151666500000000, -0.0016525300000000 ] - [ 0.0009204700000000, 0.0150801800000000, 0.0018553300000000 ] - [ 0.0012174700000000, 0.0152551600000000, 0.0020162300000000 ] - 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