# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f40e911d-d5e1-4b06-a48f-b8bf29ba65f5/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 LiH3(SeO3)2 / Pc (7) / materials id 696288](https://mdr.nims.go.jp/datasets/6b70df14-8c59-4c0e-9cc2-b0a56e68b3fe) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.434412850000000, 0.000000000000000, 0.032349560000000 ] # a - [ 0.000000000000000, 7.840615320000000, 0.000000000000000 ] # b - [ -3.744955930000000, 0.000000000000000, 5.845290030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.517722480000000, 0.754114150000000, 0.999799060000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.517722480000000, 0.245885850000000, 0.499799060000000 ] mass: 6.941000 - symbol: H # 3 coordinates: [ 0.440139220000000, 0.862102960000000, 0.341598720000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.440139220000000, 0.137897040000000, 0.841598720000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.544013060000000, 0.613826060000000, 0.619335380000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.544013060000000, 0.386173940000000, 0.119335380000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.024144950000000, 0.763557980000000, 0.538218650000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.024144950000000, 0.236442020000000, 0.038218650000000 ] mass: 1.007940 - symbol: Se # 9 coordinates: [ 0.135576050000000, 0.607749100000000, 0.225264150000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.135576050000000, 0.392250900000000, 0.725264150000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.865993660000000, 0.897243860000000, 0.773683690000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.865993660000000, 0.102756140000000, 0.273683690000000 ] mass: 78.960000 - symbol: O # 13 coordinates: [ 0.322830820000000, 0.778176360000000, 0.191987490000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.322830820000000, 0.221823640000000, 0.691987490000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.703903500000000, 0.720747480000000, 0.805551630000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.703903500000000, 0.279252520000000, 0.305551630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.930045120000000, 0.711788180000000, 0.303363970000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.930045120000000, 0.288211820000000, 0.803363970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.107395920000000, 0.794343980000000, 0.709482530000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.107395920000000, 0.205656020000000, 0.209482530000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.421019860000000, 0.521171890000000, 0.484600170000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.421019860000000, 0.478828110000000, 0.984600170000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.601455340000000, 0.974742030000000, 0.512924560000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.601455340000000, 0.025257970000000, 0.012924560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183313401196754, 0.000000000000000, 0.117445089180674 ] # a* - [ 0.000000000000000, 0.127541010391006, 0.000000000000000 ] # b* - [ -0.001014510458914, 0.000000000000000, 0.170427933931081 ] # c*unit_cell: lattice: - [ 5.434412850000000, 0.000000000000000, 0.032349560000000 ] # a - [ 0.000000000000000, 7.840615320000000, 0.000000000000000 ] # b - [ -3.744955930000000, 0.000000000000000, 5.845290030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.517722480000000, 0.754114150000000, 0.999799060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.517722480000000, 0.245885850000000, 0.499799060000000 ] mass: 6.941000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.440139220000000, 0.862102960000000, 0.341598720000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.440139220000000, 0.137897040000000, 0.841598720000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.544013060000000, 0.613826060000000, 0.619335380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.544013060000000, 0.386173940000000, 0.119335380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.024144950000000, 0.763557980000000, 0.538218650000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.024144950000000, 0.236442020000000, 0.038218650000000 ] mass: 1.007940 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.135576050000000, 0.607749100000000, 0.225264150000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.135576050000000, 0.392250900000000, 0.725264150000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.865993660000000, 0.897243860000000, 0.773683690000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.865993660000000, 0.102756140000000, 0.273683690000000 ] mass: 78.960000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.322830820000000, 0.778176360000000, 0.191987490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.322830820000000, 0.221823640000000, 0.691987490000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.703903500000000, 0.720747480000000, 0.805551630000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.703903500000000, 0.279252520000000, 0.305551630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.930045120000000, 0.711788180000000, 0.303363970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.930045120000000, 0.288211820000000, 0.803363970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.107395920000000, 0.794343980000000, 0.709482530000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.107395920000000, 0.205656020000000, 0.209482530000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.421019860000000, 0.521171890000000, 0.484600170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.421019860000000, 0.478828110000000, 0.984600170000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.601455340000000, 0.974742030000000, 0.512924560000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.601455340000000, 0.025257970000000, 0.012924560000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 10.868825700000000, 0.000000000000000, 0.064699120000000 ] # a - [ 0.000000000000000, 7.840615320000000, 0.000000000000000 ] # b - [ -7.489911860000000, 0.000000000000000, 11.690580060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.258861240000000, 0.754114150000000, 0.499899530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.758861240000000, 0.754114150000000, 0.499899530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.258861240000000, 0.754114150000000, 0.999899530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.758861240000000, 0.754114150000000, 0.999899530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.258861240000000, 0.245885850000000, 0.249899530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.758861240000000, 0.245885850000000, 0.249899530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.258861240000000, 0.245885850000000, 0.749899530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.758861240000000, 0.245885850000000, 0.749899530000000 ] mass: 6.941000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.220069610000000, 0.862102960000000, 0.170799360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.720069610000000, 0.862102960000000, 0.170799360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.220069610000000, 0.862102960000000, 0.670799360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.720069610000000, 0.862102960000000, 0.670799360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.220069610000000, 0.137897040000000, 0.420799360000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.720069610000000, 0.137897040000000, 0.420799360000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.220069610000000, 0.137897040000000, 0.920799360000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.720069610000000, 0.137897040000000, 0.920799360000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.272006530000000, 0.613826060000000, 0.309667690000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.772006530000000, 0.613826060000000, 0.309667690000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.272006530000000, 0.613826060000000, 0.809667690000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.772006530000000, 0.613826060000000, 0.809667690000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.272006530000000, 0.386173940000000, 0.059667690000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.772006530000000, 0.386173940000000, 0.059667690000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.272006530000000, 0.386173940000000, 0.559667690000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.772006530000000, 0.386173940000000, 0.559667690000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.012072475000000, 0.763557980000000, 0.269109325000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.512072475000000, 0.763557980000000, 0.269109325000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.012072475000000, 0.763557980000000, 0.769109325000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.512072475000000, 0.763557980000000, 0.769109325000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.012072475000000, 0.236442020000000, 0.019109325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.512072475000000, 0.236442020000000, 0.019109325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.012072475000000, 0.236442020000000, 0.519109325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.512072475000000, 0.236442020000000, 0.519109325000000 ] mass: 1.007940 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.067788025000000, 0.607749100000000, 0.112632075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.567788025000000, 0.607749100000000, 0.112632075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.067788025000000, 0.607749100000000, 0.612632075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.567788025000000, 0.607749100000000, 0.612632075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.067788025000000, 0.392250900000000, 0.362632075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.567788025000000, 0.392250900000000, 0.362632075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.067788025000000, 0.392250900000000, 0.862632075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.567788025000000, 0.392250900000000, 0.862632075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.432996830000000, 0.897243860000000, 0.386841845000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.932996830000000, 0.897243860000000, 0.386841845000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.432996830000000, 0.897243860000000, 0.886841845000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.932996830000000, 0.897243860000000, 0.886841845000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.432996830000000, 0.102756140000000, 0.136841845000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.932996830000000, 0.102756140000000, 0.136841845000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.432996830000000, 0.102756140000000, 0.636841845000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.932996830000000, 0.102756140000000, 0.636841845000000 ] mass: 78.960000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.161415410000000, 0.778176360000000, 0.095993745000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.661415410000000, 0.778176360000000, 0.095993745000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.161415410000000, 0.778176360000000, 0.595993745000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.661415410000000, 0.778176360000000, 0.595993745000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.161415410000000, 0.221823640000000, 0.345993745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.661415410000000, 0.221823640000000, 0.345993745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.161415410000000, 0.221823640000000, 0.845993745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.661415410000000, 0.221823640000000, 0.845993745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.351951750000000, 0.720747480000000, 0.402775815000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.851951750000000, 0.720747480000000, 0.402775815000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.351951750000000, 0.720747480000000, 0.902775815000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.851951750000000, 0.720747480000000, 0.902775815000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.351951750000000, 0.279252520000000, 0.152775815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.851951750000000, 0.279252520000000, 0.152775815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.351951750000000, 0.279252520000000, 0.652775815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.851951750000000, 0.279252520000000, 0.652775815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.465022560000000, 0.711788180000000, 0.151681985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.965022560000000, 0.711788180000000, 0.151681985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.465022560000000, 0.711788180000000, 0.651681985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.965022560000000, 0.711788180000000, 0.651681985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.465022560000000, 0.288211820000000, 0.401681985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.965022560000000, 0.288211820000000, 0.401681985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.465022560000000, 0.288211820000000, 0.901681985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.965022560000000, 0.288211820000000, 0.901681985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.053697960000000, 0.794343980000000, 0.354741265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.553697960000000, 0.794343980000000, 0.354741265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.053697960000000, 0.794343980000000, 0.854741265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.553697960000000, 0.794343980000000, 0.854741265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.053697960000000, 0.205656020000000, 0.104741265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.553697960000000, 0.205656020000000, 0.104741265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.053697960000000, 0.205656020000000, 0.604741265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.553697960000000, 0.205656020000000, 0.604741265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.210509930000000, 0.521171890000000, 0.242300085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.710509930000000, 0.521171890000000, 0.242300085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.210509930000000, 0.521171890000000, 0.742300085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.710509930000000, 0.521171890000000, 0.742300085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.210509930000000, 0.478828110000000, 0.492300085000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.710509930000000, 0.478828110000000, 0.492300085000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.210509930000000, 0.478828110000000, 0.992300085000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.710509930000000, 0.478828110000000, 0.992300085000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.300727670000000, 0.974742030000000, 0.256462280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.800727670000000, 0.974742030000000, 0.256462280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.300727670000000, 0.974742030000000, 0.756462280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.800727670000000, 0.974742030000000, 0.756462280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.300727670000000, 0.025257970000000, 0.006462280000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.800727670000000, 0.025257970000000, 0.006462280000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.300727670000000, 0.025257970000000, 0.506462280000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.800727670000000, 0.025257970000000, 0.506462280000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.382061270000000, 0.044313310000000, 0.109907320000000 ] - [ 0.172725980000000, 1.217728470000000, -0.120877190000000 ] - [ -0.014073830000000, 0.145117850000000, 1.097769480000000 ]- # 2 (Li) - [ 1.382061270000000, -0.044313310000000, 0.109907320000000 ] - [ -0.172725980000000, 1.217728470000000, 0.120877190000000 ] - [ -0.014073830000000, -0.145117850000000, 1.097769480000000 ]- # 3 (H) - [ 0.460162620000000, 0.565505210000000, 0.818120950000000 ] - [ 0.136219400000000, 0.888765000000000, 0.896050430000000 ] - [ 0.306502280000000, 1.165280510000000, 1.572527940000000 ]- # 4 (H) - [ 0.460162620000000, -0.565505210000000, 0.818120950000000 ] - [ -0.136219400000000, 0.888765000000000, -0.896050430000000 ] - [ 0.306502280000000, -1.165280510000001, 1.572527940000000 ]- # 5 (H) - [ 0.510617010000000, 0.608460260000000, 0.714748810000000 ] - [ 0.205752880000000, 0.867598910000000, 0.872460580000000 ] - [ 0.268473940000000, 1.177453320000000, 1.476981660000000 ]- # 6 (H) - [ 0.510617010000000, -0.608460260000000, 0.714748810000000 ] - [ -0.205752880000000, 0.867598910000000, -0.872460580000000 ] - [ 0.268473940000000, -1.177453320000000, 1.476981660000000 ]- # 7 (H) - [ 0.579027120000000, -0.314078100000000, -1.369348340000000 ] - [ -0.110408370000000, 0.537382850000000, 0.616002630000000 ] - [ -0.432175250000000, 0.353021800000000, 1.610936280000000 ]- # 8 (H) - [ 0.579027120000000, 0.314078100000000, -1.369348340000000 ] - [ 0.110408370000000, 0.537382850000000, -0.616002630000000 ] - [ -0.432175250000000, -0.353021800000000, 1.610936280000000 ]- # 9 (Se) - [ 3.102753560000000, -0.116741380000000, 0.009134890000000 ] - [ -0.277543590000000, 2.542007160000000, -0.659030150000000 ] - [ 0.057218090000000, -0.639411390000000, 3.067746060000000 ]- # 10 (Se) - [ 3.102753560000000, 0.116741380000000, 0.009134890000000 ] - [ 0.277543590000000, 2.542007160000000, 0.659030150000000 ] - [ 0.057218090000000, 0.639411390000000, 3.067746060000000 ]- # 11 (Se) - [ 3.024933290000000, -0.156433260000000, -0.294188730000000 ] - [ -0.354792470000000, 2.693197450000000, -0.553402860000000 ] - [ -0.312069940000000, -0.720537680000000, 2.911473190000000 ]- # 12 (Se) - [ 3.024933290000000, 0.156433260000000, -0.294188730000000 ] - [ 0.354792470000000, 2.693197450000000, 0.553402860000000 ] - [ -0.312069940000000, 0.720537680000000, 2.911473190000000 ]- # 13 (O) - [ -1.466299760000000, -0.971317030000000, -0.444146920000000 ] - [ -0.423021780000000, -1.640193400000000, -0.372592850000000 ] - [ -0.008905680000000, -0.203975800000000, -1.750231040000000 ]- # 14 (O) - 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[ -1.951496370000000, 0.900097690000000, 1.103838500000000 ] - [ 0.430109630000000, -1.275101320000000, -0.467920650000000 ] - [ 0.325197890000000, -0.236371000000000, -1.589227800000000 ]- # 20 (O) - [ -1.951496370000000, -0.900097690000000, 1.103838500000000 ] - [ -0.430109630000000, -1.275101320000000, 0.467920650000000 ] - [ 0.325197890000000, 0.236371000000000, -1.589227800000000 ]- # 21 (O) - [ -1.128064350000000, -0.204097860000000, -0.748919340000000 ] - [ 0.069440600000000, -1.296124910000000, 0.309988980000000 ] - [ -0.344970980000000, -0.276610860000000, -2.470932250000000 ]- # 22 (O) - [ -1.128064350000000, 0.204097860000000, -0.748919340000000 ] - [ -0.069440600000000, -1.296124910000000, -0.309988980000000 ] - [ -0.344970980000000, 0.276610860000000, -2.470932250000000 ]- # 23 (O) - [ -1.109301780000000, -0.183209430000000, -0.513327240000000 ] - [ 0.009394300000000, -1.385342570000000, 0.418250870000000 ] - [ -0.195963170000000, -0.098711290000000, -2.556370100000000 ]- # 24 (O) - 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