# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45fc9961-d753-4c85-b072-d90a9fa0328d/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 Sm2Se2O / P2_1/c (14) / materials id 755362](https://mdr.nims.go.jp/datasets/fbc6fd24-c9f2-4646-b921-2603ff5533db) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.632685550000000, 0.000000000000000, -0.048172910000000 ] # a - [ 0.000000000000000, 7.143834780000000, 0.000000000000000 ] # b - [ -1.269802140000000, 0.000000000000000, 7.071572640000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.142336180000000, 0.551685200000000, 0.752318330000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.142336180000000, 0.948314800000000, 0.252318330000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.427501590000000, 0.151721500000000, 0.670275600000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.427501590000000, 0.348278500000000, 0.170275600000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.572498410000000, 0.651721500000000, 0.829724400000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.572498410000000, 0.848278500000000, 0.329724400000000 ] mass: 150.360000 - symbol: Sm # 7 coordinates: [ 0.857663820000000, 0.051685200000000, 0.747681670000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.857663820000000, 0.448314800000000, 0.247681670000000 ] mass: 150.360000 - symbol: Se # 9 coordinates: [ 0.077109430000000, 0.219804160000000, 0.529578740000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.077109430000000, 0.280195840000000, 0.029578740000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.316354620000000, 0.877334280000000, 0.925643470000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.316354620000000, 0.622665720000000, 0.425643470000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.683645380000000, 0.377334280000000, 0.574356530000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.683645380000000, 0.122665720000000, 0.074356530000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.922890570000000, 0.719804160000000, 0.970421260000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.922890570000000, 0.780195840000000, 0.470421260000000 ] mass: 78.960000 - symbol: O # 17 coordinates: [ 0.386491430000000, 0.415552150000000, 0.849832840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.386491430000000, 0.084447850000000, 0.349832840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.613508570000000, 0.915552150000000, 0.650167160000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.613508570000000, 0.584447850000000, 0.150167160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.115954996933628, 0.000000000000000, 0.020821380299081 ] # a* - [ 0.000000000000000, 0.139980840934286, 0.000000000000000 ] # b* - [ 0.000789907693197, 0.000000000000000, 0.141553099634033 ] # c*unit_cell: lattice: - [ 8.632685550000000, 0.000000000000000, -0.048172910000000 ] # a - [ 0.000000000000000, 7.143834780000000, 0.000000000000000 ] # b - [ -1.269802140000000, 0.000000000000000, 7.071572640000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.142336180000000, 0.551685200000000, 0.752318330000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.142336180000000, 0.948314800000000, 0.252318330000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.427501590000000, 0.151721500000000, 0.670275600000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.427501590000000, 0.348278500000000, 0.170275600000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.572498410000000, 0.651721500000000, 0.829724400000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.572498410000000, 0.848278500000000, 0.329724400000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.857663820000000, 0.051685200000000, 0.747681670000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.857663820000000, 0.448314800000000, 0.247681670000000 ] mass: 150.360000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.077109430000000, 0.219804160000000, 0.529578740000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.077109430000000, 0.280195840000000, 0.029578740000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.316354620000000, 0.877334280000000, 0.925643470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.316354620000000, 0.622665720000000, 0.425643470000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.683645380000000, 0.377334280000000, 0.574356530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.683645380000000, 0.122665720000000, 0.074356530000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.922890570000000, 0.719804160000000, 0.970421260000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.922890570000000, 0.780195840000000, 0.470421260000000 ] mass: 78.960000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.386491430000000, 0.415552150000000, 0.849832840000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.386491430000000, 0.084447850000000, 0.349832840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.613508570000000, 0.915552150000000, 0.650167160000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.613508570000000, 0.584447850000000, 0.150167160000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.632685550000000, 0.000000000000000, -0.048172910000000 ] # a - [ 0.000000000000000, 14.287669559999999, 0.000000000000000 ] # b - [ -2.539604280000000, 0.000000000000000, 14.143145280000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.142336180000000, 0.275842600000000, 0.376159165000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.142336180000000, 0.775842600000000, 0.376159165000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.142336180000000, 0.275842600000000, 0.876159165000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.142336180000000, 0.775842600000000, 0.876159165000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.142336180000000, 0.474157400000000, 0.126159165000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.142336180000000, 0.974157400000000, 0.126159165000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.142336180000000, 0.474157400000000, 0.626159165000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.142336180000000, 0.974157400000000, 0.626159165000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.427501590000000, 0.075860750000000, 0.335137800000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.427501590000000, 0.575860750000000, 0.335137800000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.427501590000000, 0.075860750000000, 0.835137800000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.427501590000000, 0.575860750000000, 0.835137800000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.427501590000000, 0.174139250000000, 0.085137800000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.427501590000000, 0.674139250000000, 0.085137800000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.427501590000000, 0.174139250000000, 0.585137800000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.427501590000000, 0.674139250000000, 0.585137800000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 17 coordinates: [ 0.572498410000000, 0.325860750000000, 0.414862200000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.572498410000000, 0.825860750000000, 0.414862200000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 19 coordinates: [ 0.572498410000000, 0.325860750000000, 0.914862200000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 20 coordinates: [ 0.572498410000000, 0.825860750000000, 0.914862200000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 21 coordinates: [ 0.572498410000000, 0.424139250000000, 0.164862200000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.572498410000000, 0.924139250000000, 0.164862200000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 23 coordinates: [ 0.572498410000000, 0.424139250000000, 0.664862200000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 24 coordinates: [ 0.572498410000000, 0.924139250000000, 0.664862200000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 25 coordinates: [ 0.857663820000000, 0.025842600000000, 0.373840835000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.857663820000000, 0.525842600000000, 0.373840835000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 27 coordinates: [ 0.857663820000000, 0.025842600000000, 0.873840835000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 28 coordinates: [ 0.857663820000000, 0.525842600000000, 0.873840835000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 29 coordinates: [ 0.857663820000000, 0.224157400000000, 0.123840835000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 30 coordinates: [ 0.857663820000000, 0.724157400000000, 0.123840835000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 31 coordinates: [ 0.857663820000000, 0.224157400000000, 0.623840835000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 32 coordinates: [ 0.857663820000000, 0.724157400000000, 0.623840835000000 ] mass: 150.360000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.077109430000000, 0.109902080000000, 0.264789370000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.077109430000000, 0.609902080000000, 0.264789370000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.077109430000000, 0.109902080000000, 0.764789370000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.077109430000000, 0.609902080000000, 0.764789370000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.077109430000000, 0.140097920000000, 0.014789370000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.077109430000000, 0.640097920000000, 0.014789370000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.077109430000000, 0.140097920000000, 0.514789370000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.077109430000000, 0.640097920000000, 0.514789370000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.316354620000000, 0.438667140000000, 0.462821735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.316354620000000, 0.938667140000000, 0.462821735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.316354620000000, 0.438667140000000, 0.962821735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.316354620000000, 0.938667140000000, 0.962821735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.316354620000000, 0.311332860000000, 0.212821735000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.316354620000000, 0.811332860000000, 0.212821735000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.316354620000000, 0.311332860000000, 0.712821735000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.316354620000000, 0.811332860000000, 0.712821735000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.683645380000000, 0.188667140000000, 0.287178265000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.683645380000000, 0.688667140000000, 0.287178265000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.683645380000000, 0.188667140000000, 0.787178265000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.683645380000000, 0.688667140000000, 0.787178265000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.683645380000000, 0.061332860000000, 0.037178265000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.683645380000000, 0.561332860000000, 0.037178265000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.683645380000000, 0.061332860000000, 0.537178265000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.683645380000000, 0.561332860000000, 0.537178265000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.922890570000000, 0.359902080000000, 0.485210630000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.922890570000000, 0.859902080000000, 0.485210630000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.922890570000000, 0.359902080000000, 0.985210630000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.922890570000000, 0.859902080000000, 0.985210630000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.922890570000000, 0.390097920000000, 0.235210630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.922890570000000, 0.890097920000000, 0.235210630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.922890570000000, 0.390097920000000, 0.735210630000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.922890570000000, 0.890097920000000, 0.735210630000000 ] mass: 78.960000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.386491430000000, 0.207776075000000, 0.424916420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.386491430000000, 0.707776075000000, 0.424916420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.386491430000000, 0.207776075000000, 0.924916420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.386491430000000, 0.707776075000000, 0.924916420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.386491430000000, 0.042223925000000, 0.174916420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.386491430000000, 0.542223925000000, 0.174916420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.386491430000000, 0.042223925000000, 0.674916420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.386491430000000, 0.542223925000000, 0.674916420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.613508570000000, 0.457776075000000, 0.325083580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.613508570000000, 0.957776075000000, 0.325083580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.613508570000000, 0.457776075000000, 0.825083580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.613508570000000, 0.957776075000000, 0.825083580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.613508570000000, 0.292223925000000, 0.075083580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.613508570000000, 0.792223925000000, 0.075083580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.613508570000000, 0.292223925000000, 0.575083580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.613508570000000, 0.792223925000000, 0.575083580000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sm) - [ 3.918504350000000, 0.097427590000000, -0.154124800000000 ] - [ -0.107225050000000, 4.279941400000000, 0.055464720000000 ] - [ -0.127521100000000, 0.189295340000000, 3.779621440000001 ]- # 2 (Sm) - [ 3.918504350000000, -0.097427590000000, -0.154124800000000 ] - [ 0.107225050000000, 4.279941400000000, -0.055464720000000 ] - [ -0.127521100000000, -0.189295340000000, 3.779621440000001 ]- # 3 (Sm) - [ 4.194841920000000, -0.207943980000000, -0.346635430000000 ] - [ -0.091684580000000, 4.043285580000000, -0.035882390000000 ] - [ -0.176464460000000, -0.025658620000000, 4.167351260000000 ]- # 4 (Sm) - [ 4.194841920000000, 0.207943980000000, -0.346635430000000 ] - [ 0.091684580000000, 4.043285580000000, 0.035882390000000 ] - [ -0.176464460000000, 0.025658620000000, 4.167351260000000 ]- # 5 (Sm) - [ 4.194841920000000, 0.207943980000000, -0.346635430000000 ] - [ 0.091684580000000, 4.043285580000000, 0.035882390000000 ] - [ -0.176464460000000, 0.025658620000000, 4.167351260000000 ]- # 6 (Sm) - [ 4.194841920000000, -0.207943980000000, -0.346635430000000 ] - [ -0.091684580000000, 4.043285580000000, -0.035882390000000 ] - [ -0.176464460000000, -0.025658620000000, 4.167351260000000 ]- # 7 (Sm) - [ 3.918504350000000, -0.097427590000000, -0.154124800000000 ] - [ 0.107225050000000, 4.279941400000000, -0.055464720000000 ] - [ -0.127521100000000, -0.189295340000000, 3.779621440000001 ]- # 8 (Sm) - [ 3.918504350000000, 0.097427590000000, -0.154124800000000 ] - [ -0.107225050000000, 4.279941400000000, 0.055464720000000 ] - [ -0.127521100000000, 0.189295340000000, 3.779621440000001 ]- # 9 (Se) - [ -2.314324380000000, 0.284858160000000, -0.105208570000000 ] - [ 0.156996090000000, -2.688974890000000, -0.255145550000000 ] - [ 0.007425310000000, -0.496227370000000, -2.416972890000000 ]- # 10 (Se) - [ -2.314324380000000, -0.284858160000000, -0.105208570000000 ] - [ -0.156996090000000, -2.688974890000000, 0.255145550000000 ] - [ 0.007425310000000, 0.496227370000000, -2.416972890000000 ]- # 11 (Se) - [ -2.606856090000000, -0.151661410000000, 0.494670870000000 ] - [ -0.210048110000000, -2.523405520000000, -0.267610010000000 ] - [ 0.337922680000000, -0.238943320000000, -2.563858610000000 ]- # 12 (Se) - [ -2.606856090000000, 0.151661410000000, 0.494670870000000 ] - [ 0.210048110000000, -2.523405520000000, 0.267610010000000 ] - [ 0.337922680000000, 0.238943320000000, -2.563858610000000 ]- # 13 (Se) - [ -2.606856090000000, 0.151661410000000, 0.494670870000000 ] - [ 0.210048110000000, -2.523405520000000, 0.267610010000000 ] - [ 0.337922680000000, 0.238943320000000, -2.563858610000000 ]- # 14 (Se) - [ -2.606856090000000, -0.151661410000000, 0.494670870000000 ] - [ -0.210048110000000, -2.523405520000000, -0.267610010000000 ] - [ 0.337922680000000, -0.238943320000000, -2.563858610000000 ]- # 15 (Se) - [ -2.314324380000000, -0.284858160000000, -0.105208570000000 ] - [ -0.156996090000000, -2.688974890000000, 0.255145550000000 ] - [ 0.007425310000000, 0.496227370000000, -2.416972890000000 ]- # 16 (Se) - [ -2.314324380000000, 0.284858160000000, -0.105208570000000 ] - [ 0.156996090000000, -2.688974890000000, -0.255145550000000 ] - [ 0.007425310000000, -0.496227370000000, -2.416972890000000 ]- # 17 (O) - [ -3.192165790000000, 0.174666730000000, 0.111297920000000 ] - [ 0.259096570000000, -3.110846550000000, 0.210100860000000 ] - [ -0.041362440000000, 0.173570610000000, -2.966141210000000 ]- # 18 (O) - [ -3.192165790000000, -0.174666730000000, 0.111297920000000 ] - [ -0.259096570000000, -3.110846550000000, -0.210100860000000 ] - [ -0.041362440000000, -0.173570610000000, -2.966141210000000 ]- # 19 (O) - [ -3.192165790000000, -0.174666730000000, 0.111297920000000 ] - [ -0.259096570000000, -3.110846550000000, -0.210100860000000 ] - [ -0.041362440000000, -0.173570610000000, -2.966141210000000 ]- # 20 (O) - [ -3.192165790000000, 0.174666730000000, 0.111297920000000 ] - [ 0.259096570000000, -3.110846550000000, 0.210100860000000 ] - [ -0.041362440000000, 0.173570610000000, -2.966141210000000 ]dielectric_constant: - [ 7.726309440000000, 0.000000000000000, -0.417296910000000 ] - 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