# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8074c9e1-59aa-49f8-a66f-324d6ab5abad/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 HgO / P2_1/m (11) / materials id 556859](https://mdr.nims.go.jp/datasets/bd99b9cf-e757-434a-883b-5f87572a1394) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.665760850000000, 0.000000000000000, 0.069847990000000 ] # a - [ 0.000000000000000, 5.486034860000000, 0.000000000000000 ] # b - [ -0.074741150000000, 0.000000000000000, 7.124850030000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.383636550000000, 0.250000000000000, 0.126954110000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.383809710000000, 0.250000000000000, 0.626962430000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.616190290000000, 0.750000000000000, 0.373037570000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.883801070000000, 0.250000000000000, 0.623044190000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.116198930000000, 0.750000000000000, 0.376955810000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.116363710000000, 0.750000000000000, 0.876972390000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.883636290000000, 0.250000000000000, 0.123027610000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.616363450000000, 0.750000000000000, 0.873045890000000 ] mass: 200.590000 - symbol: O # 9 coordinates: [ 0.364337650000000, 0.750000000000000, 0.706307790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.635826300000000, 0.250000000000000, 0.793710940000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.135822340000000, 0.250000000000000, 0.456302450000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.635662350000000, 0.250000000000000, 0.293692210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.135665360000000, 0.250000000000000, 0.956287580000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.864334640000000, 0.750000000000000, 0.043712420000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.364173700000000, 0.750000000000000, 0.206289060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.864177660000000, 0.750000000000000, 0.543697550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.150003894779335, 0.000000000000000, 0.001573571872121 ] # a* - [ 0.000000000000000, 0.182281014524942, 0.000000000000000 ] # b* - [ -0.001470553134226, 0.000000000000000, 0.140338405013082 ] # c*unit_cell: lattice: - [ 6.665760850000000, 0.000000000000000, 0.069847990000000 ] # a - [ 0.000000000000000, 5.486034860000000, 0.000000000000000 ] # b - [ -0.074741150000000, 0.000000000000000, 7.124850030000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.383636550000000, 0.250000000000000, 0.126954110000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.383809710000000, 0.250000000000000, 0.626962430000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.616190290000000, 0.750000000000000, 0.373037570000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.883801070000000, 0.250000000000000, 0.623044190000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.116198930000000, 0.750000000000000, 0.376955810000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.116363710000000, 0.750000000000000, 0.876972390000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.883636290000000, 0.250000000000000, 0.123027610000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.616363450000000, 0.750000000000000, 0.873045890000000 ] mass: 200.590000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.364337650000000, 0.750000000000000, 0.706307790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.635826300000000, 0.250000000000000, 0.793710940000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.135822340000000, 0.250000000000000, 0.456302450000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.635662350000000, 0.250000000000000, 0.293692210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.135665360000000, 0.250000000000000, 0.956287580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.864334640000000, 0.750000000000000, 0.043712420000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.364173700000000, 0.750000000000000, 0.206289060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.864177660000000, 0.750000000000000, 0.543697550000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 13.331521700000000, 0.000000000000000, 0.139695980000000 ] # a - [ 0.000000000000000, 10.972069720000000, 0.000000000000000 ] # b - [ -0.149482300000000, 0.000000000000000, 14.249700060000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.191818275000000, 0.125000000000000, 0.063477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.691818275000000, 0.125000000000000, 0.063477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.191818275000000, 0.625000000000000, 0.063477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.691818275000000, 0.625000000000000, 0.063477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.191818275000000, 0.125000000000000, 0.563477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 6 coordinates: [ 0.691818275000000, 0.125000000000000, 0.563477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 7 coordinates: [ 0.191818275000000, 0.625000000000000, 0.563477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.691818275000000, 0.625000000000000, 0.563477055000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 9 coordinates: [ 0.191904855000000, 0.125000000000000, 0.313481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.691904855000000, 0.125000000000000, 0.313481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.191904855000000, 0.625000000000000, 0.313481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.691904855000000, 0.625000000000000, 0.313481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.191904855000000, 0.125000000000000, 0.813481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 14 coordinates: [ 0.691904855000000, 0.125000000000000, 0.813481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 15 coordinates: [ 0.191904855000000, 0.625000000000000, 0.813481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 16 coordinates: [ 0.691904855000000, 0.625000000000000, 0.813481215000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 17 coordinates: [ 0.308095145000000, 0.375000000000000, 0.186518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.808095145000000, 0.375000000000000, 0.186518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.308095145000000, 0.875000000000000, 0.186518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.808095145000000, 0.875000000000000, 0.186518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.308095145000000, 0.375000000000000, 0.686518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.808095145000000, 0.375000000000000, 0.686518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 23 coordinates: [ 0.308095145000000, 0.875000000000000, 0.686518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.808095145000000, 0.875000000000000, 0.686518785000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 25 coordinates: [ 0.441900535000000, 0.125000000000000, 0.311522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.941900535000000, 0.125000000000000, 0.311522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.441900535000000, 0.625000000000000, 0.311522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.941900535000000, 0.625000000000000, 0.311522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.441900535000000, 0.125000000000000, 0.811522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.941900535000000, 0.125000000000000, 0.811522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.441900535000000, 0.625000000000000, 0.811522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 32 coordinates: [ 0.941900535000000, 0.625000000000000, 0.811522095000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.058099465000000, 0.375000000000000, 0.188477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.558099465000000, 0.375000000000000, 0.188477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.058099465000000, 0.875000000000000, 0.188477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.558099465000000, 0.875000000000000, 0.188477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.058099465000000, 0.375000000000000, 0.688477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 38 coordinates: [ 0.558099465000000, 0.375000000000000, 0.688477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 39 coordinates: [ 0.058099465000000, 0.875000000000000, 0.688477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 40 coordinates: [ 0.558099465000000, 0.875000000000000, 0.688477905000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 41 coordinates: [ 0.058181855000000, 0.375000000000000, 0.438486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.558181855000000, 0.375000000000000, 0.438486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.058181855000000, 0.875000000000000, 0.438486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 44 coordinates: [ 0.558181855000000, 0.875000000000000, 0.438486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 45 coordinates: [ 0.058181855000000, 0.375000000000000, 0.938486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 46 coordinates: [ 0.558181855000000, 0.375000000000000, 0.938486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 47 coordinates: [ 0.058181855000000, 0.875000000000000, 0.938486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 48 coordinates: [ 0.558181855000000, 0.875000000000000, 0.938486195000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 49 coordinates: [ 0.441818145000000, 0.125000000000000, 0.061513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.941818145000000, 0.125000000000000, 0.061513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 51 coordinates: [ 0.441818145000000, 0.625000000000000, 0.061513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 52 coordinates: [ 0.941818145000000, 0.625000000000000, 0.061513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 53 coordinates: [ 0.441818145000000, 0.125000000000000, 0.561513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 54 coordinates: [ 0.941818145000000, 0.125000000000000, 0.561513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 55 coordinates: [ 0.441818145000000, 0.625000000000000, 0.561513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 56 coordinates: [ 0.941818145000000, 0.625000000000000, 0.561513805000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 57 coordinates: [ 0.308181725000000, 0.375000000000000, 0.436522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.808181725000000, 0.375000000000000, 0.436522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 59 coordinates: [ 0.308181725000000, 0.875000000000000, 0.436522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 60 coordinates: [ 0.808181725000000, 0.875000000000000, 0.436522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 61 coordinates: [ 0.308181725000000, 0.375000000000000, 0.936522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 62 coordinates: [ 0.808181725000000, 0.375000000000000, 0.936522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 63 coordinates: [ 0.308181725000000, 0.875000000000000, 0.936522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 64 coordinates: [ 0.808181725000000, 0.875000000000000, 0.936522945000000 ] mass: 200.590000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.182168825000000, 0.375000000000000, 0.353153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.682168825000000, 0.375000000000000, 0.353153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.182168825000000, 0.875000000000000, 0.353153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.682168825000000, 0.875000000000000, 0.353153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.182168825000000, 0.375000000000000, 0.853153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.682168825000000, 0.375000000000000, 0.853153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.182168825000000, 0.875000000000000, 0.853153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.682168825000000, 0.875000000000000, 0.853153895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.317913150000000, 0.125000000000000, 0.396855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.817913150000000, 0.125000000000000, 0.396855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.317913150000000, 0.625000000000000, 0.396855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.817913150000000, 0.625000000000000, 0.396855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.317913150000000, 0.125000000000000, 0.896855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.817913150000000, 0.125000000000000, 0.896855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.317913150000000, 0.625000000000000, 0.896855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.817913150000000, 0.625000000000000, 0.896855470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.067911170000000, 0.125000000000000, 0.228151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.567911170000000, 0.125000000000000, 0.228151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.067911170000000, 0.625000000000000, 0.228151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.567911170000000, 0.625000000000000, 0.228151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.067911170000000, 0.125000000000000, 0.728151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.567911170000000, 0.125000000000000, 0.728151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.067911170000000, 0.625000000000000, 0.728151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.567911170000000, 0.625000000000000, 0.728151225000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.317831175000000, 0.125000000000000, 0.146846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.817831175000000, 0.125000000000000, 0.146846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.317831175000000, 0.625000000000000, 0.146846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.817831175000000, 0.625000000000000, 0.146846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.317831175000000, 0.125000000000000, 0.646846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.817831175000000, 0.125000000000000, 0.646846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.317831175000000, 0.625000000000000, 0.646846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.817831175000000, 0.625000000000000, 0.646846105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.067832680000000, 0.125000000000000, 0.478143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.567832680000000, 0.125000000000000, 0.478143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.067832680000000, 0.625000000000000, 0.478143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.567832680000000, 0.625000000000000, 0.478143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.067832680000000, 0.125000000000000, 0.978143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.567832680000000, 0.125000000000000, 0.978143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.067832680000000, 0.625000000000000, 0.978143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.567832680000000, 0.625000000000000, 0.978143790000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.432167320000000, 0.375000000000000, 0.021856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.932167320000000, 0.375000000000000, 0.021856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.432167320000000, 0.875000000000000, 0.021856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.932167320000000, 0.875000000000000, 0.021856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.432167320000000, 0.375000000000000, 0.521856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.932167320000000, 0.375000000000000, 0.521856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.432167320000000, 0.875000000000000, 0.521856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.932167320000000, 0.875000000000000, 0.521856210000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.182086850000000, 0.375000000000000, 0.103144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.682086850000000, 0.375000000000000, 0.103144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.182086850000000, 0.875000000000000, 0.103144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.682086850000000, 0.875000000000000, 0.103144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.182086850000000, 0.375000000000000, 0.603144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.682086850000000, 0.375000000000000, 0.603144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.182086850000000, 0.875000000000000, 0.603144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.682086850000000, 0.875000000000000, 0.603144530000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.432088830000000, 0.375000000000000, 0.271848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.932088830000000, 0.375000000000000, 0.271848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.432088830000000, 0.875000000000000, 0.271848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.932088830000000, 0.875000000000000, 0.271848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.432088830000000, 0.375000000000000, 0.771848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.932088830000000, 0.375000000000000, 0.771848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.432088830000000, 0.875000000000000, 0.771848775000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.932088830000000, 0.875000000000000, 0.771848775000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Hg) - [ 2.555144200000000, 0.000000000000000, 0.903216890000000 ] - [ 0.000000000000000, 1.636879190000000, 0.000000000000000 ] - [ 0.364884960000000, 0.000000000000000, 1.670494020000000 ]- # 2 (Hg) - [ 2.555454360000000, 0.000000000000000, 0.903361900000000 ] - [ 0.000000000000000, 1.636956150000000, 0.000000000000000 ] - [ 0.364780640000000, 0.000000000000000, 1.670593680000000 ]- # 3 (Hg) - [ 2.555454360000000, 0.000000000000000, 0.903361900000000 ] - [ 0.000000000000000, 1.636956150000000, 0.000000000000000 ] - [ 0.364780640000000, 0.000000000000000, 1.670593680000000 ]- # 4 (Hg) - [ 2.581463640000000, 0.000000000000000, -0.884015960000000 ] - [ 0.000000000000000, 1.636867920000000, 0.000000000000000 ] - [ -0.345621120000000, 0.000000000000000, 1.644526300000000 ]- # 5 (Hg) - [ 2.581463640000000, 0.000000000000000, -0.884015960000000 ] - [ 0.000000000000000, 1.636867920000000, 0.000000000000000 ] - [ -0.345621120000000, 0.000000000000000, 1.644526300000000 ]- # 6 (Hg) - [ 2.581522970000000, 0.000000000000000, -0.884249780000000 ] - [ 0.000000000000000, 1.637156060000000, 0.000000000000000 ] - [ -0.345771150000000, 0.000000000000000, 1.644301810000000 ]- # 7 (Hg) - [ 2.581522970000000, 0.000000000000000, -0.884249780000000 ] - [ 0.000000000000000, 1.637156060000000, 0.000000000000000 ] - [ -0.345771150000000, 0.000000000000000, 1.644301810000000 ]- # 8 (Hg) - [ 2.555144200000000, 0.000000000000000, 0.903216890000000 ] - [ 0.000000000000000, 1.636879190000000, 0.000000000000000 ] - [ 0.364884960000000, 0.000000000000000, 1.670494020000000 ]- # 9 (O) - [ -2.569651350000000, 0.000000000000000, -0.035638330000000 ] - [ 0.000000000000000, -1.636928720000000, 0.000000000000000 ] - 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