# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/567908f6-0a2c-4448-b91a-1a71fccd1e2d/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 Zn(HO)2 / P2_12_12_1 (19) / materials id 625830](https://mdr.nims.go.jp/datasets/89108865-3502-431a-9ac8-431e48ca693b) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.750630990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.987673090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.484307279999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.074163050000000, 0.641270860000000, 0.123090530000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.925836950000000, 0.141270860000000, 0.376909470000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.574163050000000, 0.858729140000000, 0.876909470000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.425836950000000, 0.358729140000000, 0.623090530000000 ] mass: 65.380000 - symbol: H # 5 coordinates: [ 0.263731260000000, 0.161874320000000, 0.155058130000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.736268740000000, 0.661874320000000, 0.344941870000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.763731260000000, 0.338125680000000, 0.844941870000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.236268740000000, 0.838125680000000, 0.655058130000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.046797310000000, 0.640535790000000, 0.838090550000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.953202690000000, 0.140535790000000, 0.661909450000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.546797310000000, 0.859464210000000, 0.161909450000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.453202690000000, 0.359464210000000, 0.338090550000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.189003060000000, 0.310597610000000, 0.226495660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.810996940000000, 0.810597610000000, 0.273504340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.689003060000000, 0.189402390000000, 0.773504340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.310996940000000, 0.689402390000000, 0.726495660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.888075070000000, 0.609324780000000, 0.917636730000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.111924930000000, 0.109324780000000, 0.582363270000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.388075070000000, 0.890675220000000, 0.082363270000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.611924930000000, 0.390675220000000, 0.417636730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.210498353188236, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200494295026060, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117864660837697 ] # c*unit_cell: lattice: - [ 4.750630990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.987673090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.484307279999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.074163050000000, 0.641270860000000, 0.123090530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.925836950000000, 0.141270860000000, 0.376909470000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.574163050000000, 0.858729140000000, 0.876909470000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.425836950000000, 0.358729140000000, 0.623090530000000 ] mass: 65.380000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.263731260000000, 0.161874320000000, 0.155058130000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.736268740000000, 0.661874320000000, 0.344941870000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.763731260000000, 0.338125680000000, 0.844941870000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.236268740000000, 0.838125680000000, 0.655058130000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.046797310000000, 0.640535790000000, 0.838090550000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.953202690000000, 0.140535790000000, 0.661909450000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.546797310000000, 0.859464210000000, 0.161909450000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.453202690000000, 0.359464210000000, 0.338090550000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.189003060000000, 0.310597610000000, 0.226495660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.810996940000000, 0.810597610000000, 0.273504340000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.689003060000000, 0.189402390000000, 0.773504340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.310996940000000, 0.689402390000000, 0.726495660000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.888075070000000, 0.609324780000000, 0.917636730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.111924930000000, 0.109324780000000, 0.582363270000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.388075070000000, 0.890675220000000, 0.082363270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.611924930000000, 0.390675220000000, 0.417636730000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.501261980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.975346180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.484307279999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.037081525000000, 0.320635430000000, 0.123090530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.537081525000000, 0.320635430000000, 0.123090530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.037081525000000, 0.820635430000000, 0.123090530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.537081525000000, 0.820635430000000, 0.123090530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.462918475000000, 0.070635430000000, 0.376909470000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.962918475000000, 0.070635430000000, 0.376909470000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.462918475000000, 0.570635430000000, 0.376909470000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.962918475000000, 0.570635430000000, 0.376909470000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.287081525000000, 0.429364570000000, 0.876909470000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.787081525000000, 0.429364570000000, 0.876909470000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.287081525000000, 0.929364570000000, 0.876909470000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.787081525000000, 0.929364570000000, 0.876909470000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.212918475000000, 0.179364570000000, 0.623090530000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.712918475000000, 0.179364570000000, 0.623090530000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.212918475000000, 0.679364570000000, 0.623090530000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.712918475000000, 0.679364570000000, 0.623090530000000 ] mass: 65.380000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.131865630000000, 0.080937160000000, 0.155058130000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.631865630000000, 0.080937160000000, 0.155058130000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.131865630000000, 0.580937160000000, 0.155058130000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.631865630000000, 0.580937160000000, 0.155058130000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.368134370000000, 0.330937160000000, 0.344941870000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.868134370000000, 0.330937160000000, 0.344941870000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.368134370000000, 0.830937160000000, 0.344941870000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.868134370000000, 0.830937160000000, 0.344941870000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.381865630000000, 0.169062840000000, 0.844941870000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.881865630000000, 0.169062840000000, 0.844941870000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.381865630000000, 0.669062840000000, 0.844941870000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.881865630000000, 0.669062840000000, 0.844941870000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.118134370000000, 0.419062840000000, 0.655058130000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.618134370000000, 0.419062840000000, 0.655058130000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.118134370000000, 0.919062840000000, 0.655058130000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.618134370000000, 0.919062840000000, 0.655058130000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.023398655000000, 0.320267895000000, 0.838090550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.523398655000000, 0.320267895000000, 0.838090550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.023398655000000, 0.820267895000000, 0.838090550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.523398655000000, 0.820267895000000, 0.838090550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.476601345000000, 0.070267895000000, 0.661909450000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.976601345000000, 0.070267895000000, 0.661909450000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.476601345000000, 0.570267895000000, 0.661909450000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.976601345000000, 0.570267895000000, 0.661909450000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.273398655000000, 0.429732105000000, 0.161909450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.773398655000000, 0.429732105000000, 0.161909450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.273398655000000, 0.929732105000000, 0.161909450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.773398655000000, 0.929732105000000, 0.161909450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.226601345000000, 0.179732105000000, 0.338090550000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.726601345000000, 0.179732105000000, 0.338090550000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.226601345000000, 0.679732105000000, 0.338090550000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.726601345000000, 0.679732105000000, 0.338090550000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.094501530000000, 0.155298805000000, 0.226495660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.594501530000000, 0.155298805000000, 0.226495660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.094501530000000, 0.655298805000000, 0.226495660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.594501530000000, 0.655298805000000, 0.226495660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.405498470000000, 0.405298805000000, 0.273504340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.905498470000000, 0.405298805000000, 0.273504340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.405498470000000, 0.905298805000000, 0.273504340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.905498470000000, 0.905298805000000, 0.273504340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.344501530000000, 0.094701195000000, 0.773504340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.844501530000000, 0.094701195000000, 0.773504340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.344501530000000, 0.594701195000000, 0.773504340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.844501530000000, 0.594701195000000, 0.773504340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.155498470000000, 0.344701195000000, 0.726495660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.655498470000000, 0.344701195000000, 0.726495660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.155498470000000, 0.844701195000000, 0.726495660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.655498470000000, 0.844701195000000, 0.726495660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.444037535000000, 0.304662390000000, 0.917636730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.944037535000000, 0.304662390000000, 0.917636730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.444037535000000, 0.804662390000000, 0.917636730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.944037535000000, 0.804662390000000, 0.917636730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.055962465000000, 0.054662390000000, 0.582363270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.555962465000000, 0.054662390000000, 0.582363270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.055962465000000, 0.554662390000000, 0.582363270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.555962465000000, 0.554662390000000, 0.582363270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.194037535000000, 0.445337610000000, 0.082363270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.694037535000000, 0.445337610000000, 0.082363270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.194037535000000, 0.945337610000000, 0.082363270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.694037535000000, 0.945337610000000, 0.082363270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.305962465000000, 0.195337610000000, 0.417636730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.805962465000000, 0.195337610000000, 0.417636730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.305962465000000, 0.695337610000000, 0.417636730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.805962465000000, 0.695337610000000, 0.417636730000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 1.887135330000000, 0.050305480000000, 0.036155410000000 ] - [ -0.068137020000000, 1.864596640000000, -0.138932300000000 ] - [ -0.030785810000000, -0.222914030000000, 1.997173050000000 ]- # 2 (Zn) - [ 1.887135330000000, -0.050305480000000, 0.036155410000000 ] - [ 0.068137020000000, 1.864596640000000, 0.138932300000000 ] - [ -0.030785810000000, 0.222914030000000, 1.997173050000000 ]- # 3 (Zn) - [ 1.887135330000000, -0.050305480000000, -0.036155410000000 ] - [ 0.068137020000000, 1.864596640000000, -0.138932300000000 ] - [ 0.030785810000000, -0.222914030000000, 1.997173050000000 ]- # 4 (Zn) - [ 1.887135330000000, 0.050305480000000, -0.036155410000000 ] - [ -0.068137020000000, 1.864596640000000, 0.138932300000000 ] - [ 0.030785810000000, 0.222914030000000, 1.997173050000000 ]- # 5 (H) - [ 0.398750780000000, -0.448667430000000, -0.268746110000000 ] - [ -0.408429010000000, 1.141980050000000, 0.605912740000000 ] - [ -0.216315340000000, 0.594395290000000, 0.509179460000000 ]- # 6 (H) - [ 0.398750780000000, 0.448667430000000, -0.268746110000000 ] - [ 0.408429010000000, 1.141980050000000, -0.605912740000000 ] - [ -0.216315340000000, -0.594395290000000, 0.509179460000000 ]- # 7 (H) - [ 0.398750780000000, 0.448667430000000, 0.268746110000000 ] - [ 0.408429010000000, 1.141980050000000, 0.605912740000000 ] - [ 0.216315340000000, 0.594395290000000, 0.509179460000000 ]- # 8 (H) - [ 0.398750780000000, -0.448667430000000, 0.268746110000000 ] - [ -0.408429010000000, 1.141980050000000, -0.605912740000000 ] - [ 0.216315340000000, -0.594395290000000, 0.509179460000000 ]- # 9 (H) - [ 1.067316200000000, 0.242143790000000, -0.718018010000000 ] - [ 0.112262680000000, 0.229194770000000, -0.053462740000000 ] - [ -0.671372980000000, -0.155911860000000, 0.715042710000000 ]- # 10 (H) - [ 1.067316200000000, -0.242143790000000, -0.718018010000000 ] - [ -0.112262680000000, 0.229194770000000, 0.053462740000000 ] - [ -0.671372980000000, 0.155911860000000, 0.715042710000000 ]- # 11 (H) - [ 1.067316200000000, -0.242143790000000, 0.718018010000000 ] - [ -0.112262680000000, 0.229194770000000, -0.053462740000000 ] - [ 0.671372980000000, -0.155911860000000, 0.715042710000000 ]- # 12 (H) - [ 1.067316200000000, 0.242143790000000, 0.718018010000000 ] - [ 0.112262680000000, 0.229194770000000, 0.053462740000000 ] - [ 0.671372980000000, 0.155911860000000, 0.715042710000000 ]- # 13 (O) - [ -1.552200890000000, 0.164159380000000, 0.006530630000000 ] - [ 0.159297310000000, -1.819124550000000, -0.008435330000000 ] - [ -0.030734160000000, -0.030116420000000, -1.542056160000000 ]- # 14 (O) - [ -1.552200890000000, -0.164159380000000, 0.006530630000000 ] - [ -0.159297310000000, -1.819124550000000, 0.008435330000000 ] - [ -0.030734160000000, 0.030116420000000, -1.542056160000000 ]- # 15 (O) - [ -1.552200890000000, -0.164159380000000, -0.006530630000000 ] - [ -0.159297310000000, -1.819124550000000, -0.008435330000000 ] - [ 0.030734160000000, -0.030116420000000, -1.542056160000000 ]- # 16 (O) - [ -1.552200890000000, 0.164159380000000, -0.006530630000000 ] - [ 0.159297310000000, -1.819124550000000, 0.008435330000000 ] - 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