# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a52cc9d-1bbe-4d44-a4c3-9af0f09e7439/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 Hg2SeO4 / P2/c (13) / materials id 7462](https://mdr.nims.go.jp/datasets/15ce10dc-110b-4aba-9908-ceb5dbefbecc) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.375045210000000, 0.000000000000000, 0.049496430000000 ] # a - [ 0.000000000000000, 4.661450310000000, 0.000000000000000 ] # b - [ -0.281041010000000, 0.000000000000000, 8.534453290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.498378120000000, 0.230913270000000, 0.408579850000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.501621880000000, 0.230913270000000, 0.091420150000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.501621880000000, 0.769086730000000, 0.591420150000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.498378120000000, 0.769086730000000, 0.908579850000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.279281420000000, 0.637737010000000, 0.241850080000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.720718580000000, 0.637737010000000, 0.258149920000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.279281420000000, 0.362262990000000, 0.741850080000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.720718580000000, 0.362262990000000, 0.758149920000000 ] mass: 15.999400 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.546635100000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.453364900000000, 0.250000000000000 ] mass: 78.960000 - symbol: Hg # 11 coordinates: [ 0.807189880000000, 0.939916620000000, 0.518699730000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.192810120000000, 0.939916620000000, 0.981300270000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.192810120000000, 0.060083380000000, 0.481300270000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.807189880000000, 0.060083380000000, 0.018699730000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.156821537664054, 0.000000000000000, 0.005164160121012 ] # a* - [ 0.000000000000000, 0.214525508907549, 0.000000000000000 ] # b* - [ -0.000909502459938, 0.000000000000000, 0.117142171682102 ] # c*unit_cell: lattice: - [ 6.375045210000000, 0.000000000000000, 0.049496430000000 ] # a - [ 0.000000000000000, 4.661450310000000, 0.000000000000000 ] # b - [ -0.281041010000000, 0.000000000000000, 8.534453290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.498378120000000, 0.230913270000000, 0.408579850000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.501621880000000, 0.230913270000000, 0.091420150000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.501621880000000, 0.769086730000000, 0.591420150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.498378120000000, 0.769086730000000, 0.908579850000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.279281420000000, 0.637737010000000, 0.241850080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.720718580000000, 0.637737010000000, 0.258149920000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.279281420000000, 0.362262990000000, 0.741850080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.720718580000000, 0.362262990000000, 0.758149920000000 ] mass: 15.999400 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.546635100000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.453364900000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.807189880000000, 0.939916620000000, 0.518699730000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.192810120000000, 0.939916620000000, 0.981300270000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.192810120000000, 0.060083380000000, 0.481300270000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.807189880000000, 0.060083380000000, 0.018699730000000 ] mass: 200.590000 reduced_to: 14supercell: lattice: - [ 12.750090419999999, 0.000000000000000, 0.098992860000000 ] # a - [ 0.000000000000000, 9.322900620000000, 0.000000000000000 ] # b - [ -0.562082020000000, 0.000000000000000, 17.068906580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.249189060000000, 0.115456635000000, 0.204289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.749189060000000, 0.115456635000000, 0.204289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.249189060000000, 0.615456635000000, 0.204289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.749189060000000, 0.615456635000000, 0.204289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.249189060000000, 0.115456635000000, 0.704289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.749189060000000, 0.115456635000000, 0.704289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.249189060000000, 0.615456635000000, 0.704289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.749189060000000, 0.615456635000000, 0.704289925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.250810940000000, 0.115456635000000, 0.045710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750810940000000, 0.115456635000000, 0.045710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250810940000000, 0.615456635000000, 0.045710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.750810940000000, 0.615456635000000, 0.045710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250810940000000, 0.115456635000000, 0.545710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.750810940000000, 0.115456635000000, 0.545710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.250810940000000, 0.615456635000000, 0.545710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.750810940000000, 0.615456635000000, 0.545710075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.250810940000000, 0.384543365000000, 0.295710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750810940000000, 0.384543365000000, 0.295710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.250810940000000, 0.884543365000000, 0.295710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.750810940000000, 0.884543365000000, 0.295710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250810940000000, 0.384543365000000, 0.795710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.750810940000000, 0.384543365000000, 0.795710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.250810940000000, 0.884543365000000, 0.795710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.750810940000000, 0.884543365000000, 0.795710075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.249189060000000, 0.384543365000000, 0.454289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.749189060000000, 0.384543365000000, 0.454289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.249189060000000, 0.884543365000000, 0.454289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.749189060000000, 0.884543365000000, 0.454289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.249189060000000, 0.384543365000000, 0.954289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.749189060000000, 0.384543365000000, 0.954289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.249189060000000, 0.884543365000000, 0.954289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.749189060000000, 0.884543365000000, 0.954289925000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.139640710000000, 0.318868505000000, 0.120925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.639640710000000, 0.318868505000000, 0.120925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.139640710000000, 0.818868505000000, 0.120925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.639640710000000, 0.818868505000000, 0.120925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.139640710000000, 0.318868505000000, 0.620925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.639640710000000, 0.318868505000000, 0.620925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.139640710000000, 0.818868505000000, 0.620925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.639640710000000, 0.818868505000000, 0.620925040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.360359290000000, 0.318868505000000, 0.129074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.860359290000000, 0.318868505000000, 0.129074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.360359290000000, 0.818868505000000, 0.129074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.860359290000000, 0.818868505000000, 0.129074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.360359290000000, 0.318868505000000, 0.629074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.860359290000000, 0.318868505000000, 0.629074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.360359290000000, 0.818868505000000, 0.629074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.860359290000000, 0.818868505000000, 0.629074960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.139640710000000, 0.181131495000000, 0.370925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.639640710000000, 0.181131495000000, 0.370925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.139640710000000, 0.681131495000000, 0.370925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.639640710000000, 0.681131495000000, 0.370925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.139640710000000, 0.181131495000000, 0.870925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.639640710000000, 0.181131495000000, 0.870925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.139640710000000, 0.681131495000000, 0.870925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.639640710000000, 0.681131495000000, 0.870925040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.360359290000000, 0.181131495000000, 0.379074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.860359290000000, 0.181131495000000, 0.379074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.360359290000000, 0.681131495000000, 0.379074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.860359290000000, 0.681131495000000, 0.379074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.360359290000000, 0.181131495000000, 0.879074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.860359290000000, 0.181131495000000, 0.879074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.360359290000000, 0.681131495000000, 0.879074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.860359290000000, 0.681131495000000, 0.879074960000000 ] mass: 15.999400 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.250000000000000, 0.273317550000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.750000000000000, 0.273317550000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.250000000000000, 0.773317550000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.750000000000000, 0.773317550000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.250000000000000, 0.273317550000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.750000000000000, 0.273317550000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.250000000000000, 0.773317550000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.750000000000000, 0.773317550000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.250000000000000, 0.226682450000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.750000000000000, 0.226682450000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.250000000000000, 0.726682450000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.750000000000000, 0.726682450000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.250000000000000, 0.226682450000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.750000000000000, 0.226682450000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.250000000000000, 0.726682450000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.750000000000000, 0.726682450000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.403594940000000, 0.469958310000000, 0.259349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.903594940000000, 0.469958310000000, 0.259349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.403594940000000, 0.969958310000000, 0.259349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.903594940000000, 0.969958310000000, 0.259349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.403594940000000, 0.469958310000000, 0.759349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 86 coordinates: [ 0.903594940000000, 0.469958310000000, 0.759349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 87 coordinates: [ 0.403594940000000, 0.969958310000000, 0.759349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 88 coordinates: [ 0.903594940000000, 0.969958310000000, 0.759349865000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 89 coordinates: [ 0.096405060000000, 0.469958310000000, 0.490650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.596405060000000, 0.469958310000000, 0.490650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.096405060000000, 0.969958310000000, 0.490650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.596405060000000, 0.969958310000000, 0.490650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.096405060000000, 0.469958310000000, 0.990650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 94 coordinates: [ 0.596405060000000, 0.469958310000000, 0.990650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 95 coordinates: [ 0.096405060000000, 0.969958310000000, 0.990650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 96 coordinates: [ 0.596405060000000, 0.969958310000000, 0.990650135000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 97 coordinates: [ 0.096405060000000, 0.030041690000000, 0.240650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.596405060000000, 0.030041690000000, 0.240650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.096405060000000, 0.530041690000000, 0.240650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.596405060000000, 0.530041690000000, 0.240650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.096405060000000, 0.030041690000000, 0.740650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.596405060000000, 0.030041690000000, 0.740650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.096405060000000, 0.530041690000000, 0.740650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.596405060000000, 0.530041690000000, 0.740650135000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.403594940000000, 0.030041690000000, 0.009349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.903594940000000, 0.030041690000000, 0.009349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.403594940000000, 0.530041690000000, 0.009349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.903594940000000, 0.530041690000000, 0.009349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.403594940000000, 0.030041690000000, 0.509349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 110 coordinates: [ 0.903594940000000, 0.030041690000000, 0.509349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 111 coordinates: [ 0.403594940000000, 0.530041690000000, 0.509349865000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 112 coordinates: [ 0.903594940000000, 0.530041690000000, 0.509349865000000 ] mass: 200.590000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.151008550000000, -0.402844230000000, 0.558365500000000 ] - [ -0.288438200000000, -1.835189830000000, 0.988625590000000 ] - [ 0.324829310000000, 1.159377300000000, -2.216563390000000 ]- # 2 (O) - [ -2.151008550000000, 0.402844230000000, 0.558365500000000 ] - [ 0.288438200000000, -1.835189830000000, -0.988625590000000 ] - [ 0.324829310000000, -1.159377300000000, -2.216563390000000 ]- # 3 (O) - [ -2.151008550000000, -0.402844230000000, 0.558365500000000 ] - [ -0.288438200000000, -1.835189830000000, 0.988625590000000 ] - [ 0.324829310000000, 1.159377300000000, -2.216563390000000 ]- # 4 (O) - [ -2.151008550000000, 0.402844230000000, 0.558365500000000 ] - [ 0.288438200000000, -1.835189830000000, -0.988625590000000 ] - [ 0.324829310000000, -1.159377300000000, -2.216563390000000 ]- # 5 (O) - [ -1.809781560000000, 0.835928930000000, -0.005335630000000 ] - [ 0.757285570000000, -1.720375130000000, 0.193792820000000 ] - [ -0.115350890000000, 0.139559820000000, -1.348402960000000 ]- # 6 (O) - [ -1.809781560000000, -0.835928930000000, -0.005335630000000 ] - [ -0.757285570000000, -1.720375130000000, -0.193792820000000 ] - [ -0.115350890000000, -0.139559820000000, -1.348402960000000 ]- # 7 (O) - [ -1.809781560000000, -0.835928930000000, -0.005335630000000 ] - [ -0.757285570000000, -1.720375130000000, -0.193792820000000 ] - [ -0.115350890000000, -0.139559820000000, -1.348402960000000 ]- # 8 (O) - [ -1.809781560000000, 0.835928930000000, -0.005335630000000 ] - [ 0.757285570000000, -1.720375130000000, 0.193792820000000 ] - [ -0.115350890000000, 0.139559820000000, -1.348402960000000 ]- # 9 (Se) - [ 3.057310210000000, 0.000000000000000, -1.172156370000000 ] - [ 0.000000000000000, 4.194126600000000, 0.000000000000000 ] - [ 0.161582440000000, 0.000000000000000, 4.309112200000000 ]- # 10 (Se) - [ 3.057310210000000, 0.000000000000000, -1.172156370000000 ] - [ 0.000000000000000, 4.194126600000000, 0.000000000000000 ] - [ 0.161582440000000, 0.000000000000000, 4.309112200000000 ]- # 11 (Hg) - [ 2.432135010000000, 0.190270380000000, 0.033048310000000 ] - [ 0.340266280000000, 1.458501670000000, 0.250191450000000 ] - [ -0.290269640000000, -0.016983890000000, 1.410410240000000 ]- # 12 (Hg) - [ 2.432135010000000, -0.190270380000000, 0.033048310000000 ] - [ -0.340266280000000, 1.458501670000000, -0.250191450000000 ] - [ -0.290269640000000, 0.016983890000000, 1.410410240000000 ]- # 13 (Hg) - [ 2.432135010000000, 0.190270380000000, 0.033048310000000 ] - [ 0.340266280000000, 1.458501670000000, 0.250191450000000 ] - [ -0.290269640000000, -0.016983890000000, 1.410410240000000 ]- # 14 (Hg) - [ 2.432135010000000, -0.190270380000000, 0.033048310000000 ] - [ -0.340266280000000, 1.458501670000000, -0.250191450000000 ] - [ -0.290269640000000, 0.016983890000000, 1.410410240000000 ]dielectric_constant: - 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