# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33a88366-bddc-4d78-aace-d2e8c8648199/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 HgPb2(ClO)2 / C2/m (12) / materials id 546862](https://mdr.nims.go.jp/datasets/1171eb72-c39f-4035-aee8-fba9e25785e0) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.928185875000000, -1.942963545000000, -0.073192635000000 ] # a - [ 5.928185875000000, 1.942963545000000, -0.073192635000000 ] # b - [ -4.281920750000000, 0.000000000000000, 6.608950090000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.439857460000000, 0.439857460000000, 0.165889460000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.560142540000000, 0.560142540000000, 0.834110540000000 ] mass: 35.453000 - symbol: Pb # 3 coordinates: [ 0.823594450000000, 0.823594450000000, 0.747370180000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.176405550000000, 0.176405550000000, 0.252629820000000 ] mass: 207.200000 - symbol: O # 5 coordinates: [ 0.193021090000000, 0.193021090000000, 0.565405630000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.806978910000000, 0.806978910000000, 0.434594370000000 ] mass: 15.999400 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.085022958216563, -0.257338847806329, 0.055086142890494 ] # a* - [ 0.085022958216563, 0.257338847806329, 0.055086142890494 ] # b* - [ 0.001883220258171, 0.000000000000000, 0.152530097242765 ] # c*unit_cell: lattice: - [ 11.856371749999999, 0.000000000000000, -0.146385270000000 ] # a - [ 0.000000000000000, 3.885927090000000, 0.000000000000000 ] # b - [ -4.281920750000000, 0.000000000000000, 6.608950090000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.439857460000000, 0.000000000000000, 0.165889460000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.560142540000000, 0.000000000000000, 0.834110540000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.939857460000000, 0.500000000000000, 0.165889460000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.060142540000000, 0.500000000000000, 0.834110540000000 ] mass: 35.453000 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.323594450000000, 0.500000000000000, 0.747370180000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.676405550000000, 0.500000000000000, 0.252629820000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.823594450000000, 0.000000000000000, 0.747370180000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.176405550000000, 0.000000000000000, 0.252629820000000 ] mass: 207.200000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.193021090000000, 0.000000000000000, 0.565405630000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.806978910000000, 0.000000000000000, 0.434594370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.693021090000000, 0.500000000000000, 0.565405630000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.306978910000000, 0.500000000000000, 0.434594370000000 ] mass: 15.999400 reduced_to: 10 - symbol: Hg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13supercell: lattice: - [ 11.856371749999999, 0.000000000000000, -0.146385270000000 ] # a - [ 0.000000000000000, 15.543708360000000, 0.000000000000000 ] # b - [ -8.563841500000001, 0.000000000000000, 13.217900180000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.439857460000000, 0.000000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.439857460000000, 0.250000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.439857460000000, 0.500000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.439857460000000, 0.750000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.439857460000000, 0.000000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.439857460000000, 0.250000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.439857460000000, 0.500000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.439857460000000, 0.750000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.560142540000000, 0.000000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.560142540000000, 0.250000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.560142540000000, 0.500000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.560142540000000, 0.750000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.560142540000000, 0.000000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.560142540000000, 0.250000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.560142540000000, 0.500000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.560142540000000, 0.750000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.939857460000000, 0.125000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.939857460000000, 0.375000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.939857460000000, 0.625000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.939857460000000, 0.875000000000000, 0.082944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.939857460000000, 0.125000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.939857460000000, 0.375000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.939857460000000, 0.625000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.939857460000000, 0.875000000000000, 0.582944730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.060142540000000, 0.125000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 26 coordinates: [ 0.060142540000000, 0.375000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 27 coordinates: [ 0.060142540000000, 0.625000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 28 coordinates: [ 0.060142540000000, 0.875000000000000, 0.417055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 29 coordinates: [ 0.060142540000000, 0.125000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 30 coordinates: [ 0.060142540000000, 0.375000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 31 coordinates: [ 0.060142540000000, 0.625000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 32 coordinates: [ 0.060142540000000, 0.875000000000000, 0.917055270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Pb # 33 coordinates: [ 0.323594450000000, 0.125000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.323594450000000, 0.375000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.323594450000000, 0.625000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.323594450000000, 0.875000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.323594450000000, 0.125000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.323594450000000, 0.375000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.323594450000000, 0.625000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.323594450000000, 0.875000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.676405550000000, 0.125000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.676405550000000, 0.375000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.676405550000000, 0.625000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.676405550000000, 0.875000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.676405550000000, 0.125000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 46 coordinates: [ 0.676405550000000, 0.375000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 47 coordinates: [ 0.676405550000000, 0.625000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 48 coordinates: [ 0.676405550000000, 0.875000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 49 coordinates: [ 0.823594450000000, 0.000000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 50 coordinates: [ 0.823594450000000, 0.250000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 51 coordinates: [ 0.823594450000000, 0.500000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 52 coordinates: [ 0.823594450000000, 0.750000000000000, 0.373685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 53 coordinates: [ 0.823594450000000, 0.000000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 54 coordinates: [ 0.823594450000000, 0.250000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 55 coordinates: [ 0.823594450000000, 0.500000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 56 coordinates: [ 0.823594450000000, 0.750000000000000, 0.873685090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 57 coordinates: [ 0.176405550000000, 0.000000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 58 coordinates: [ 0.176405550000000, 0.250000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 59 coordinates: [ 0.176405550000000, 0.500000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 60 coordinates: [ 0.176405550000000, 0.750000000000000, 0.126314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 61 coordinates: [ 0.176405550000000, 0.000000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 62 coordinates: [ 0.176405550000000, 0.250000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 63 coordinates: [ 0.176405550000000, 0.500000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 64 coordinates: [ 0.176405550000000, 0.750000000000000, 0.626314910000000 ] mass: 207.200000 reduced_to: 41 - symbol: O # 65 coordinates: [ 0.193021090000000, 0.000000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.193021090000000, 0.250000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.193021090000000, 0.500000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.193021090000000, 0.750000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.193021090000000, 0.000000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.193021090000000, 0.250000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.193021090000000, 0.500000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.193021090000000, 0.750000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.806978910000000, 0.000000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.806978910000000, 0.250000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.806978910000000, 0.500000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.806978910000000, 0.750000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.806978910000000, 0.000000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.806978910000000, 0.250000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.806978910000000, 0.500000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.806978910000000, 0.750000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.693021090000000, 0.125000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 82 coordinates: [ 0.693021090000000, 0.375000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 83 coordinates: [ 0.693021090000000, 0.625000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 84 coordinates: [ 0.693021090000000, 0.875000000000000, 0.282702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 85 coordinates: [ 0.693021090000000, 0.125000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 86 coordinates: [ 0.693021090000000, 0.375000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 87 coordinates: [ 0.693021090000000, 0.625000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 88 coordinates: [ 0.693021090000000, 0.875000000000000, 0.782702815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 89 coordinates: [ 0.306978910000000, 0.125000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.306978910000000, 0.375000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.306978910000000, 0.625000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 92 coordinates: [ 0.306978910000000, 0.875000000000000, 0.217297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 93 coordinates: [ 0.306978910000000, 0.125000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 94 coordinates: [ 0.306978910000000, 0.375000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 95 coordinates: [ 0.306978910000000, 0.625000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 96 coordinates: [ 0.306978910000000, 0.875000000000000, 0.717297185000000 ] mass: 15.999400 reduced_to: 73 - symbol: Hg # 97 coordinates: [ 0.500000000000000, 0.125000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.375000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.500000000000000, 0.625000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.500000000000000, 0.875000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.500000000000000, 0.125000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.500000000000000, 0.375000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.500000000000000, 0.625000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.875000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 110 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 112 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97born_effective_charge:- # 1 (Cl) - [ -1.883749180000000, 0.000000000000000, 0.189811590000000 ] - [ 0.000000000000000, -1.956850000000000, 0.000000000000000 ] - [ 0.111587110000000, 0.000000000000000, -1.803787100000000 ]- # 2 (Cl) - [ -1.883749180000000, 0.000000000000000, 0.189811590000000 ] - [ 0.000000000000000, -1.956850000000000, 0.000000000000000 ] - [ 0.111587110000000, 0.000000000000000, -1.803787100000000 ]- # 3 (Pb) - [ 2.593378170000000, 0.000000000000000, 0.023260320000000 ] - [ -0.000000000000000, 3.740563730000000, 0.000000000000000 ] - [ -0.083623370000000, -0.000000000000000, 3.241181250000000 ]- # 4 (Pb) - [ 2.593378170000000, 0.000000000000000, 0.023260320000000 ] - [ -0.000000000000000, 3.740563730000000, 0.000000000000000 ] - [ -0.083623370000000, -0.000000000000000, 3.241181250000000 ]- # 5 (O) - [ -2.339314500000000, -0.000000000000000, -0.139180400000000 ] - [ 0.000000000000000, -2.514112670000000, -0.000000000000000 ] - [ -0.019985870000000, 0.000000000000000, -2.302320090000000 ]- # 6 (O) - [ -2.339314500000000, -0.000000000000000, -0.139180400000000 ] - [ 0.000000000000000, -2.514112670000000, -0.000000000000000 ] - [ -0.019985870000000, 0.000000000000000, -2.302320090000000 ]- # 7 (Hg) - [ 3.259371010000000, -0.000000000000000, -0.147783030000000 ] - [ 0.000000000000000, 1.460797870000000, -0.000000000000000 ] - [ -0.015955750000000, 0.000000000000000, 1.729851880000000 ]dielectric_constant: - [ 5.473467520000000, 0.000000000000000, -0.049639600000000 ] - [ 0.000000000000000, 5.640254210000000, 0.000000000000000 ] - [ -0.049640990000000, 0.000000000000000, 5.265409000000000 ]displacements:- atom: 1 displacement: [ 0.0099992379008168, 0.0000000000000000, -0.0001234560766792 ] forces: - [ -0.0129831800000000, 0.0000000000000000, 0.0041735800000000 ] - [ -0.0009764100000000, -0.0005078400000000, 0.0011567000000000 ] - [ -0.0006451500000000, 0.0000000000000000, 0.0011611600000000 ] - [ -0.0009764100000000, 0.0005078400000000, 0.0011567000000000 ] - [ -0.0002342300000000, 0.0000000000000000, 0.0008245300000000 ] - [ -0.0001883400000000, -0.0000751200000000, 0.0009116100000000 ] - [ -0.0002237700000000, 0.0000000000000000, 0.0010567300000000 ] - [ -0.0001883400000000, 0.0000751200000000, 0.0009116100000000 ] - [ 0.0002461100000000, 0.0000000000000000, -0.0013749700000000 ] - [ 0.0003965100000000, -0.0005090900000000, -0.0014782400000000 ] - [ 0.0002290800000000, 0.0000000000000000, -0.0010825700000000 ] - [ 0.0003965100000000, 0.0005090900000000, -0.0014782400000000 ] - [ 0.0026421100000000, 0.0000000000000000, -0.0037091900000000 ] - [ 0.0002240700000000, 0.0002867500000000, -0.0017961200000000 ] - [ 0.0003699900000000, 0.0000000000000000, -0.0012471100000000 ] - [ 0.0002240700000000, -0.0002867500000000, -0.0017961200000000 ] - [ 0.0016590400000000, -0.0009050600000000, 0.0010619300000000 ] - [ -0.0000345300000000, -0.0000715500000000, 0.0010014400000000 ] - [ -0.0000345300000000, 0.0000715500000000, 0.0010014400000000 ] - [ 0.0016590400000000, 0.0009050600000000, 0.0010619300000000 ] - [ -0.0004319900000000, -0.0000552500000000, 0.0012624700000000 ] - [ -0.0004169000000000, 0.0000122700000000, 0.0011961500000000 ] - [ -0.0004169000000000, -0.0000122700000000, 0.0011961500000000 ] - [ -0.0004319900000000, 0.0000552500000000, 0.0012624700000000 ] - [ 0.0005003600000000, -0.0000455600000000, -0.0008778100000000 ] - [ 0.0005088400000000, 0.0001715200000000, -0.0008977300000000 ] - [ 0.0005088400000000, -0.0001715200000000, -0.0008977300000000 ] - 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