# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45012abc-3c44-455d-b69e-7225a55f5ba3/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 / Pnma (62) / materials id 1224](https://mdr.nims.go.jp/datasets/fd93bd82-12a6-4218-8e54-615a3b81c55e) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.666330940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.485658740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.562652950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.864250360000000, 0.750000000000000, 0.087395800000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.635749640000000, 0.250000000000000, 0.587395800000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.135749640000000, 0.250000000000000, 0.912604200000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.364250360000000, 0.750000000000000, 0.412604200000000 ] mass: 15.999400 - symbol: Hg # 5 coordinates: [ 0.616261730000000, 0.750000000000000, 0.746106930000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.883738270000000, 0.250000000000000, 0.246106930000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.383738270000000, 0.250000000000000, 0.253893070000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.116261730000000, 0.750000000000000, 0.753893070000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.150007554230424, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182293512483425, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.280689703441364 ] # c*unit_cell: lattice: - [ 6.666330940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.485658740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.562652950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.864250360000000, 0.750000000000000, 0.087395800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.635749640000000, 0.250000000000000, 0.587395800000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.135749640000000, 0.250000000000000, 0.912604200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.364250360000000, 0.750000000000000, 0.412604200000000 ] mass: 15.999400 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.616261730000000, 0.750000000000000, 0.746106930000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.883738270000000, 0.250000000000000, 0.246106930000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.383738270000000, 0.250000000000000, 0.253893070000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.116261730000000, 0.750000000000000, 0.753893070000000 ] mass: 200.590000 reduced_to: 8supercell: lattice: - [ 13.332661880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.971317480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.250611800000000 ] # c points: - symbol: O # 1 coordinates: [ 0.432125180000000, 0.375000000000000, 0.021848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.932125180000000, 0.375000000000000, 0.021848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.432125180000000, 0.875000000000000, 0.021848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.932125180000000, 0.875000000000000, 0.021848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.432125180000000, 0.375000000000000, 0.271848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.932125180000000, 0.375000000000000, 0.271848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.432125180000000, 0.875000000000000, 0.271848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.932125180000000, 0.875000000000000, 0.271848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.432125180000000, 0.375000000000000, 0.521848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.932125180000000, 0.375000000000000, 0.521848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.432125180000000, 0.875000000000000, 0.521848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.932125180000000, 0.875000000000000, 0.521848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.432125180000000, 0.375000000000000, 0.771848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.932125180000000, 0.375000000000000, 0.771848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.432125180000000, 0.875000000000000, 0.771848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.932125180000000, 0.875000000000000, 0.771848950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.317874820000000, 0.125000000000000, 0.146848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.817874820000000, 0.125000000000000, 0.146848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.317874820000000, 0.625000000000000, 0.146848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.817874820000000, 0.625000000000000, 0.146848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.317874820000000, 0.125000000000000, 0.396848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.817874820000000, 0.125000000000000, 0.396848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.317874820000000, 0.625000000000000, 0.396848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.817874820000000, 0.625000000000000, 0.396848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.317874820000000, 0.125000000000000, 0.646848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.817874820000000, 0.125000000000000, 0.646848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 27 coordinates: [ 0.317874820000000, 0.625000000000000, 0.646848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.817874820000000, 0.625000000000000, 0.646848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 29 coordinates: [ 0.317874820000000, 0.125000000000000, 0.896848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.817874820000000, 0.125000000000000, 0.896848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 31 coordinates: [ 0.317874820000000, 0.625000000000000, 0.896848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.817874820000000, 0.625000000000000, 0.896848950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 33 coordinates: [ 0.067874820000000, 0.125000000000000, 0.228151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.567874820000000, 0.125000000000000, 0.228151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.067874820000000, 0.625000000000000, 0.228151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.567874820000000, 0.625000000000000, 0.228151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.067874820000000, 0.125000000000000, 0.478151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.567874820000000, 0.125000000000000, 0.478151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.067874820000000, 0.625000000000000, 0.478151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.567874820000000, 0.625000000000000, 0.478151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.067874820000000, 0.125000000000000, 0.728151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.567874820000000, 0.125000000000000, 0.728151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.067874820000000, 0.625000000000000, 0.728151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.567874820000000, 0.625000000000000, 0.728151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.067874820000000, 0.125000000000000, 0.978151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.567874820000000, 0.125000000000000, 0.978151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 47 coordinates: [ 0.067874820000000, 0.625000000000000, 0.978151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.567874820000000, 0.625000000000000, 0.978151050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 49 coordinates: [ 0.182125180000000, 0.375000000000000, 0.103151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.682125180000000, 0.375000000000000, 0.103151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.182125180000000, 0.875000000000000, 0.103151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.682125180000000, 0.875000000000000, 0.103151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.182125180000000, 0.375000000000000, 0.353151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.682125180000000, 0.375000000000000, 0.353151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.182125180000000, 0.875000000000000, 0.353151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.682125180000000, 0.875000000000000, 0.353151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.182125180000000, 0.375000000000000, 0.603151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.682125180000000, 0.375000000000000, 0.603151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.182125180000000, 0.875000000000000, 0.603151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.682125180000000, 0.875000000000000, 0.603151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.182125180000000, 0.375000000000000, 0.853151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.682125180000000, 0.375000000000000, 0.853151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.182125180000000, 0.875000000000000, 0.853151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.682125180000000, 0.875000000000000, 0.853151050000000 ] mass: 15.999400 reduced_to: 49 - symbol: Hg # 65 coordinates: [ 0.308130865000000, 0.375000000000000, 0.186526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.808130865000000, 0.375000000000000, 0.186526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.308130865000000, 0.875000000000000, 0.186526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.808130865000000, 0.875000000000000, 0.186526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.308130865000000, 0.375000000000000, 0.436526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.808130865000000, 0.375000000000000, 0.436526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.308130865000000, 0.875000000000000, 0.436526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.808130865000000, 0.875000000000000, 0.436526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 73 coordinates: [ 0.308130865000000, 0.375000000000000, 0.686526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 74 coordinates: [ 0.808130865000000, 0.375000000000000, 0.686526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 75 coordinates: [ 0.308130865000000, 0.875000000000000, 0.686526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 76 coordinates: [ 0.808130865000000, 0.875000000000000, 0.686526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 77 coordinates: [ 0.308130865000000, 0.375000000000000, 0.936526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 78 coordinates: [ 0.808130865000000, 0.375000000000000, 0.936526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 79 coordinates: [ 0.308130865000000, 0.875000000000000, 0.936526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 80 coordinates: [ 0.808130865000000, 0.875000000000000, 0.936526732500000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 81 coordinates: [ 0.441869135000000, 0.125000000000000, 0.061526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.941869135000000, 0.125000000000000, 0.061526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.441869135000000, 0.625000000000000, 0.061526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.941869135000000, 0.625000000000000, 0.061526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.441869135000000, 0.125000000000000, 0.311526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 86 coordinates: [ 0.941869135000000, 0.125000000000000, 0.311526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 87 coordinates: [ 0.441869135000000, 0.625000000000000, 0.311526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 88 coordinates: [ 0.941869135000000, 0.625000000000000, 0.311526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 89 coordinates: [ 0.441869135000000, 0.125000000000000, 0.561526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 90 coordinates: [ 0.941869135000000, 0.125000000000000, 0.561526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 91 coordinates: [ 0.441869135000000, 0.625000000000000, 0.561526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 92 coordinates: [ 0.941869135000000, 0.625000000000000, 0.561526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 93 coordinates: [ 0.441869135000000, 0.125000000000000, 0.811526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 94 coordinates: [ 0.941869135000000, 0.125000000000000, 0.811526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 95 coordinates: [ 0.441869135000000, 0.625000000000000, 0.811526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 96 coordinates: [ 0.941869135000000, 0.625000000000000, 0.811526732500000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 97 coordinates: [ 0.191869135000000, 0.125000000000000, 0.063473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.691869135000000, 0.125000000000000, 0.063473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.191869135000000, 0.625000000000000, 0.063473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.691869135000000, 0.625000000000000, 0.063473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.191869135000000, 0.125000000000000, 0.313473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.691869135000000, 0.125000000000000, 0.313473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.191869135000000, 0.625000000000000, 0.313473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.691869135000000, 0.625000000000000, 0.313473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.191869135000000, 0.125000000000000, 0.563473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.691869135000000, 0.125000000000000, 0.563473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.191869135000000, 0.625000000000000, 0.563473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.691869135000000, 0.625000000000000, 0.563473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.191869135000000, 0.125000000000000, 0.813473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 110 coordinates: [ 0.691869135000000, 0.125000000000000, 0.813473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 111 coordinates: [ 0.191869135000000, 0.625000000000000, 0.813473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 112 coordinates: [ 0.691869135000000, 0.625000000000000, 0.813473267500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 113 coordinates: [ 0.058130865000000, 0.375000000000000, 0.188473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 114 coordinates: [ 0.558130865000000, 0.375000000000000, 0.188473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 115 coordinates: [ 0.058130865000000, 0.875000000000000, 0.188473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 116 coordinates: [ 0.558130865000000, 0.875000000000000, 0.188473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 117 coordinates: [ 0.058130865000000, 0.375000000000000, 0.438473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 118 coordinates: [ 0.558130865000000, 0.375000000000000, 0.438473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 119 coordinates: [ 0.058130865000000, 0.875000000000000, 0.438473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 120 coordinates: [ 0.558130865000000, 0.875000000000000, 0.438473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 121 coordinates: [ 0.058130865000000, 0.375000000000000, 0.688473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 122 coordinates: [ 0.558130865000000, 0.375000000000000, 0.688473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 123 coordinates: [ 0.058130865000000, 0.875000000000000, 0.688473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 124 coordinates: [ 0.558130865000000, 0.875000000000000, 0.688473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 125 coordinates: [ 0.058130865000000, 0.375000000000000, 0.938473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 126 coordinates: [ 0.558130865000000, 0.375000000000000, 0.938473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 127 coordinates: [ 0.058130865000000, 0.875000000000000, 0.938473267500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 128 coordinates: [ 0.558130865000000, 0.875000000000000, 0.938473267500000 ] mass: 200.590000 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.568505800000000, 0.000000000000000, 0.025927820000000 ] - [ 0.000000000000000, -1.637176550000000, 0.000000000000000 ] - [ -0.138392140000000, 0.000000000000000, -1.657372870000000 ]- # 2 (O) - [ -2.568505800000000, 0.000000000000000, -0.025927820000000 ] - [ 0.000000000000000, -1.637176550000000, 0.000000000000000 ] - [ 0.138392140000000, 0.000000000000000, -1.657372870000000 ]- # 3 (O) - [ -2.568505800000000, 0.000000000000000, 0.025927820000000 ] - [ 0.000000000000000, -1.637176550000000, 0.000000000000000 ] - [ -0.138392140000000, 0.000000000000000, -1.657372870000000 ]- # 4 (O) - [ -2.568505800000000, 0.000000000000000, -0.025927820000000 ] - [ 0.000000000000000, -1.637176550000000, 0.000000000000000 ] - [ 0.138392140000000, 0.000000000000000, -1.657372870000000 ]- # 5 (Hg) - [ 2.568505800000000, 0.000000000000000, 0.893833030000000 ] - [ 0.000000000000000, 1.637176550000000, 0.000000000000000 ] - [ 0.355399240000000, 0.000000000000000, 1.657372870000000 ]- # 6 (Hg) - [ 2.568505800000000, 0.000000000000000, -0.893833030000000 ] - [ 0.000000000000000, 1.637176550000000, 0.000000000000000 ] - [ -0.355399240000000, 0.000000000000000, 1.657372870000000 ]- # 7 (Hg) - [ 2.568505800000000, 0.000000000000000, 0.893833030000000 ] - [ 0.000000000000000, 1.637176550000000, 0.000000000000000 ] - [ 0.355399240000000, 0.000000000000000, 1.657372870000000 ]- # 8 (Hg) - [ 2.568505800000000, 0.000000000000000, -0.893833030000000 ] - [ 0.000000000000000, 1.637176550000000, 0.000000000000000 ] - [ -0.355399240000000, 0.000000000000000, 1.657372870000000 ]dielectric_constant: - [ 7.585712160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.629896820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.003936680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1682787400000000, 0.0000000000000000, 0.0092215700000000 ] - [ 0.0007328000000000, 0.0000000000000000, 0.0087679600000000 ] - [ -0.0031870800000000, 0.0000000000000000, 0.0086570300000000 ] - [ -0.0006330800000000, 0.0000000000000000, 0.0088328100000000 ] - [ -0.0051652800000000, 0.0000000000000000, 0.0088682500000000 ] - 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