# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46cded7d-cdf0-4946-ab0f-b557d2154692/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 HPbClO / C2/m (12) / materials id 643364](https://mdr.nims.go.jp/datasets/697c5956-296c-4b45-8833-74a08f5f3ed3) ## 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.379855385000000, -1.984429235000000, 0.037328570000000 ] # a - [ 5.379855385000000, 1.984429235000000, 0.037328570000000 ] # b - [ -3.264741550000000, 0.000000000000000, 6.393712490000000 ] # c points: - symbol: H # 1 coordinates: [ 0.880539270000000, 0.880539270000000, 0.380143540000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.119460730000000, 0.119460730000000, 0.619856460000000 ] mass: 1.007940 - symbol: Pb # 3 coordinates: [ 0.830796580000000, 0.830796580000000, 0.762199600000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.169203420000000, 0.169203420000000, 0.237800400000000 ] mass: 207.200000 - symbol: Cl # 5 coordinates: [ 0.571001670000000, 0.571001670000000, 0.815606430000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.428998330000000, 0.428998330000000, 0.184393570000000 ] mass: 35.453000 - symbol: O # 7 coordinates: [ 0.799587360000000, 0.799587360000000, 0.409516960000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.200412640000000, 0.200412640000000, 0.590483040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.092611183319383, -0.251961617568086, 0.047288891805871 ] # a* - [ 0.092611183319383, 0.251961617568086, 0.047288891805871 ] # b* - [ -0.001081388331029, 0.000000000000000, 0.155851478799292 ] # c*unit_cell: lattice: - [ 10.759710770000000, 0.000000000000000, 0.074657140000000 ] # a - [ 0.000000000000000, 3.968858470000000, 0.000000000000000 ] # b - [ -3.264741550000000, 0.000000000000000, 6.393712490000000 ] # c points: - symbol: H # 1 coordinates: [ 0.880539270000000, 0.000000000000000, 0.380143540000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.119460730000000, 0.000000000000000, 0.619856460000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.380539270000000, 0.500000000000000, 0.380143540000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.619460730000000, 0.500000000000000, 0.619856460000000 ] mass: 1.007940 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.330796580000000, 0.500000000000000, 0.762199600000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.669203420000000, 0.500000000000000, 0.237800400000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.830796580000000, 0.000000000000000, 0.762199600000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.169203420000000, 0.000000000000000, 0.237800400000000 ] mass: 207.200000 reduced_to: 6 - symbol: Cl # 9 coordinates: [ 0.071001670000000, 0.500000000000000, 0.815606430000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.928998330000000, 0.500000000000000, 0.184393570000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.571001670000000, 0.000000000000000, 0.815606430000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.428998330000000, 0.000000000000000, 0.184393570000000 ] mass: 35.453000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.799587360000000, 0.000000000000000, 0.409516960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.200412640000000, 0.000000000000000, 0.590483040000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.299587360000000, 0.500000000000000, 0.409516960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.700412640000000, 0.500000000000000, 0.590483040000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.759710770000000, 0.000000000000000, 0.074657140000000 ] # a - [ 0.000000000000000, 11.906575409999999, 0.000000000000000 ] # b - [ -6.529483100000000, 0.000000000000000, 12.787424980000001 ] # c points: - symbol: H # 1 coordinates: [ 0.880539270000000, 0.000000000000000, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.880539270000000, 0.333333333333333, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.880539270000000, 0.666666666666667, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.880539270000000, 0.000000000000000, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.880539270000000, 0.333333333333333, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.880539270000000, 0.666666666666667, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.119460730000000, 0.000000000000000, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.119460730000000, 0.333333333333333, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.119460730000000, 0.666666666666667, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.119460730000000, 0.000000000000000, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 11 coordinates: [ 0.119460730000000, 0.333333333333333, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.119460730000000, 0.666666666666667, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.380539270000000, 0.166666666666667, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.380539270000000, 0.500000000000000, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.380539270000000, 0.833333333333333, 0.190071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.380539270000000, 0.166666666666667, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.380539270000000, 0.500000000000000, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.380539270000000, 0.833333333333333, 0.690071770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.619460730000000, 0.166666666666667, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 20 coordinates: [ 0.619460730000000, 0.500000000000000, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 21 coordinates: [ 0.619460730000000, 0.833333333333333, 0.309928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 22 coordinates: [ 0.619460730000000, 0.166666666666667, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 23 coordinates: [ 0.619460730000000, 0.500000000000000, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.619460730000000, 0.833333333333333, 0.809928230000000 ] mass: 1.007940 reduced_to: 7 - symbol: Pb # 25 coordinates: [ 0.330796580000000, 0.166666666666667, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.330796580000000, 0.500000000000000, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.330796580000000, 0.833333333333333, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.330796580000000, 0.166666666666667, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.330796580000000, 0.500000000000000, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.330796580000000, 0.833333333333333, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.669203420000000, 0.166666666666667, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.669203420000000, 0.500000000000000, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.669203420000000, 0.833333333333333, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.669203420000000, 0.166666666666667, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.669203420000000, 0.500000000000000, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 36 coordinates: [ 0.669203420000000, 0.833333333333333, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.830796580000000, 0.000000000000000, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.830796580000000, 0.333333333333333, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.830796580000000, 0.666666666666667, 0.381099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 40 coordinates: [ 0.830796580000000, 0.000000000000000, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 41 coordinates: [ 0.830796580000000, 0.333333333333333, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 42 coordinates: [ 0.830796580000000, 0.666666666666667, 0.881099800000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 43 coordinates: [ 0.169203420000000, 0.000000000000000, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 44 coordinates: [ 0.169203420000000, 0.333333333333333, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 45 coordinates: [ 0.169203420000000, 0.666666666666667, 0.118900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 46 coordinates: [ 0.169203420000000, 0.000000000000000, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 47 coordinates: [ 0.169203420000000, 0.333333333333333, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 48 coordinates: [ 0.169203420000000, 0.666666666666667, 0.618900200000000 ] mass: 207.200000 reduced_to: 31 - symbol: Cl # 49 coordinates: [ 0.071001670000000, 0.166666666666667, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.071001670000000, 0.500000000000000, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.071001670000000, 0.833333333333333, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.071001670000000, 0.166666666666667, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.071001670000000, 0.500000000000000, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.071001670000000, 0.833333333333333, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.928998330000000, 0.166666666666667, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.928998330000000, 0.500000000000000, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.928998330000000, 0.833333333333333, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.928998330000000, 0.166666666666667, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.928998330000000, 0.500000000000000, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.928998330000000, 0.833333333333333, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.571001670000000, 0.000000000000000, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.571001670000000, 0.333333333333333, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.571001670000000, 0.666666666666667, 0.407803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.571001670000000, 0.000000000000000, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.571001670000000, 0.333333333333333, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 66 coordinates: [ 0.571001670000000, 0.666666666666667, 0.907803215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 67 coordinates: [ 0.428998330000000, 0.000000000000000, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.428998330000000, 0.333333333333333, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.428998330000000, 0.666666666666667, 0.092196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.428998330000000, 0.000000000000000, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.428998330000000, 0.333333333333333, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.428998330000000, 0.666666666666667, 0.592196785000000 ] mass: 35.453000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.799587360000000, 0.000000000000000, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.799587360000000, 0.333333333333333, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.799587360000000, 0.666666666666667, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.799587360000000, 0.000000000000000, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.799587360000000, 0.333333333333333, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.799587360000000, 0.666666666666667, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.200412640000000, 0.000000000000000, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.200412640000000, 0.333333333333333, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.200412640000000, 0.666666666666667, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.200412640000000, 0.000000000000000, 0.795241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.200412640000000, 0.333333333333333, 0.795241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.200412640000000, 0.666666666666667, 0.795241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.299587360000000, 0.166666666666667, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.299587360000000, 0.500000000000000, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.299587360000000, 0.833333333333333, 0.204758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.299587360000000, 0.166666666666667, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.299587360000000, 0.500000000000000, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.299587360000000, 0.833333333333333, 0.704758480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.700412640000000, 0.166666666666667, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 92 coordinates: [ 0.700412640000000, 0.500000000000000, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 93 coordinates: [ 0.700412640000000, 0.833333333333333, 0.295241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 94 coordinates: [ 0.700412640000000, 0.166666666666667, 0.795241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 95 coordinates: [ 0.700412640000000, 0.500000000000000, 0.795241520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 96 coordinates: [ 0.700412640000000, 0.833333333333333, 0.795241520000000 ] mass: 15.999400 reduced_to: 79born_effective_charge:- # 1 (H) - [ 0.515877830000000, 0.000000000000000, -0.145150600000000 ] - [ -0.000000000000000, 0.491390580000000, 0.000000000000000 ] - [ -0.157862690000000, 0.000000000000000, 0.272694100000000 ]- # 2 (H) - [ 0.515877830000000, 0.000000000000000, -0.145150600000000 ] - [ -0.000000000000000, 0.491390580000000, 0.000000000000000 ] - [ -0.157862690000000, 0.000000000000000, 0.272694100000000 ]- # 3 (Pb) - [ 3.158811080000000, 0.000000000000000, 0.038258220000000 ] - [ 0.000000000000000, 3.647951270000000, -0.000000000000000 ] - [ -0.082670770000000, 0.000000000000000, 3.164161610000000 ]- # 4 (Pb) - [ 3.158811080000000, 0.000000000000000, 0.038258220000000 ] - [ 0.000000000000000, 3.647951270000000, -0.000000000000000 ] - [ -0.082670770000000, 0.000000000000000, 3.164161610000000 ]- # 5 (Cl) - [ -2.483557560000000, 0.000000000000000, 0.093076930000000 ] - [ 0.000000000000000, -1.663077770000000, -0.000000000000000 ] - [ 0.034919100000000, -0.000000000000000, -1.220951740000000 ]- # 6 (Cl) - [ -2.483557560000000, 0.000000000000000, 0.093076930000000 ] - [ 0.000000000000000, -1.663077770000000, -0.000000000000000 ] - [ 0.034919100000000, -0.000000000000000, -1.220951740000000 ]- # 7 (O) - [ -1.191131350000000, -0.000000000000000, 0.013815460000000 ] - [ -0.000000000000000, -2.476264080000000, -0.000000000000000 ] - [ 0.205614360000000, -0.000000000000000, -2.215903960000000 ]- # 8 (O) - [ -1.191131350000000, -0.000000000000000, 0.013815460000000 ] - [ -0.000000000000000, -2.476264080000000, -0.000000000000000 ] - [ 0.205614360000000, -0.000000000000000, -2.215903960000000 ]dielectric_constant: - [ 5.257644440000000, 0.000000000000000, 0.035966790000000 ] - [ 0.000000000000000, 4.830138800000000, 0.000000000000000 ] - [ 0.035966320000000, 0.000000000000000, 4.376309450000000 ]displacements:- atom: 1 displacement: [ 0.0099997592890615, 0.0000000000000000, 0.0000693841540138 ] forces: - 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