# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/19a3fc8a-1ab1-45ca-b76a-88d8a3ff5436/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 [First-principles lattice thermal conductivity calculation for ZnSeO4 / Cmcm (63) / materials id 754358](https://mdr.nims.go.jp/datasets/02f72390-20b7-4b4d-9196-29c500790a9f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.741899985000000, -4.089120640000000, 0.000000000000000 ] # a - [ 2.741899985000000, 4.089120640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539954270000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.649610995193731, 0.350389004806269, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.350389004806269, 0.649610995193731, 0.750000000000000 ] mass: 78.960000 - symbol: O # 5 coordinates: [ 0.225557265402473, 0.278229272810861, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.278229272810861, 0.225557265402473, 0.250000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.756377363138960, 0.243622636861040, 0.036085831653747 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.756377363138960, 0.243622636861040, 0.463914168346253 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.243622636861040, 0.756377363138960, 0.536085831653747 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.243622636861040, 0.756377363138960, 0.963914168346253 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.774442734597527, 0.721770727189139, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.721770727189139, 0.774442734597527, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182355302066206, -0.122275678322858, 0.000000000000000 ] # a* - [ 0.182355302066206, 0.122275678322858, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152906267951626 ] # c*unit_cell: lattice: - [ 5.483799970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.178241280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539954270000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.850389004806269, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.149610995193731, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.350389004806269, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.649610995193731, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.251893269106667, 0.026336003704194, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.251893269106667, 0.973663996295806, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.743622636861040, 0.036085831653747 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.743622636861040, 0.463914168346253 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.256377363138960, 0.536085831653747 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.256377363138960, 0.963914168346253 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.748106730893333, 0.973663996295806, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.748106730893333, 0.026336003704194, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.751893269106667, 0.526336003704194, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.751893269106667, 0.473663996295806, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.243622636861040, 0.036085831653747 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.243622636861040, 0.463914168346253 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.756377363138960, 0.536085831653747 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.756377363138960, 0.963914168346253 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.248106730893333, 0.473663996295806, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.248106730893333, 0.526336003704194, 0.750000000000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 10.967599939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.178241280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.079908540000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.250000000000000, 0.850389004806269, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.750000000000000, 0.850389004806269, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.250000000000000, 0.850389004806269, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.850389004806269, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.250000000000000, 0.149610995193731, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.750000000000000, 0.149610995193731, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.250000000000000, 0.149610995193731, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.750000000000000, 0.149610995193731, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.350389004806269, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.350389004806269, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.350389004806269, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.350389004806269, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.649610995193731, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.649610995193731, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.649610995193731, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.649610995193731, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.125946634553333, 0.026336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.625946634553334, 0.026336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.125946634553333, 0.026336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.625946634553334, 0.026336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.125946634553333, 0.973663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.625946634553334, 0.973663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.125946634553333, 0.973663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.625946634553334, 0.973663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.743622636861040, 0.018042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.743622636861040, 0.018042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.743622636861040, 0.518042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.743622636861040, 0.518042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.743622636861040, 0.231957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.743622636861040, 0.231957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.743622636861040, 0.731957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.743622636861040, 0.731957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.256377363138960, 0.268042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.256377363138960, 0.268042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.256377363138960, 0.768042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.256377363138960, 0.768042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.256377363138960, 0.481957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.256377363138960, 0.481957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.256377363138960, 0.981957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.256377363138960, 0.981957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.374053365446667, 0.973663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.874053365446666, 0.973663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.374053365446667, 0.973663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.874053365446666, 0.973663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.374053365446667, 0.026336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.874053365446666, 0.026336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.374053365446667, 0.026336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.874053365446666, 0.026336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.375946634553333, 0.526336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.875946634553334, 0.526336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.375946634553333, 0.526336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.875946634553334, 0.526336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.375946634553333, 0.473663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.875946634553334, 0.473663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.375946634553333, 0.473663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.875946634553334, 0.473663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.243622636861040, 0.018042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.243622636861040, 0.018042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.243622636861040, 0.518042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.243622636861040, 0.518042915826873 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.243622636861040, 0.231957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.243622636861040, 0.231957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.243622636861040, 0.731957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.243622636861040, 0.731957084173126 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.756377363138960, 0.268042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.756377363138960, 0.268042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.756377363138960, 0.768042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.756377363138960, 0.768042915826874 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.756377363138960, 0.481957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.756377363138960, 0.481957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.756377363138960, 0.981957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.756377363138960, 0.981957084173126 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.124053365446666, 0.473663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.624053365446666, 0.473663996295806, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.124053365446666, 0.473663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.624053365446666, 0.473663996295806, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.124053365446666, 0.526336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.624053365446666, 0.526336003704194, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.124053365446666, 0.526336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.624053365446666, 0.526336003704194, 0.875000000000000 ] mass: 15.999400 reduced_to: 61nac: born_effective_charge: - # 1 (Zn) - [ 2.736572498333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.637853458333333, -0.625306580000000 ] - [ 0.000000000000000, 0.476958370000000, 2.474659330000000 ] - # 2 (Zn) - [ 2.736572498333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.637853458333333, 0.625306580000000 ] - [ 0.000000000000000, -0.476958370000000, 2.474659330000000 ] - # 3 (Se) - [ 3.920413068333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.536396748333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.166570870000000 ] - # 4 (Se) - [ 3.920413068333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.536396748333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.166570870000000 ] - # 5 (O) - [ -2.418027971666667, -0.816010810000000, 0.000000000000000 ] - [ -0.730574880000000, -1.313969591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356521500000000 ] - # 6 (O) - [ -2.418027971666667, 0.816010810000000, 0.000000000000000 ] - [ 0.730574880000000, -1.313969591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356521500000000 ] - # 7 (O) - [ -0.910464811666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.773155511666667, -0.549357560000000 ] - [ 0.000000000000000, -0.575084930000000, -1.464093600000000 ] - # 8 (O) - [ -0.910464811666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.773155511666667, 0.549357560000000 ] - [ 0.000000000000000, 0.575084930000000, -1.464093600000000 ] - # 9 (O) - [ -0.910464811666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.773155511666667, 0.549357560000000 ] - [ 0.000000000000000, 0.575084930000000, -1.464093600000000 ] - # 10 (O) - [ -0.910464811666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.773155511666667, -0.549357560000000 ] - [ 0.000000000000000, -0.575084930000000, -1.464093600000000 ] - # 11 (O) - [ -2.418027971666667, -0.816010810000000, 0.000000000000000 ] - [ -0.730574880000000, -1.313969591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356521500000000 ] - # 12 (O) - [ -2.418027971666667, 0.816010810000000, 0.000000000000000 ] - [ 0.730574880000000, -1.313969591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356521500000000 ] dielectric_constant: - [ 3.971729539999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.742672610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.580226580000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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