# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59f55ca8-1643-4133-a88d-a9523792ae99/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 ZnAsHPbO5 / P2_12_12_1 (19) / materials id 510279](https://mdr.nims.go.jp/datasets/5170cf70-564f-4144-bb32-a5f3cf850ff6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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: - [ 6.099716170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.600786540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.319157210000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.031739070000000, 0.371577240000000, 0.174382060000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.531739070000000, 0.128422760000000, 0.825617940000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.968260930000000, 0.871577240000000, 0.325617940000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.468260930000000, 0.628422760000000, 0.674382060000000 ] mass: 207.200000 - symbol: As # 5 coordinates: [ 0.987695350000000, 0.373958390000000, 0.815305260000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.487695350000000, 0.126041610000000, 0.184694740000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.012304650000000, 0.873958390000000, 0.684694740000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.512304650000000, 0.626041610000000, 0.315305260000000 ] mass: 74.921600 - symbol: Zn # 9 coordinates: [ 0.234869160000000, 0.229884010000000, 0.509868930000000 ] mass: 65.380000 - 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symbol: Zn # 9 coordinates: [ 0.234869160000000, 0.229884010000000, 0.509868930000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.734869160000000, 0.270115990000000, 0.490131070000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.765130840000000, 0.729884010000000, 0.990131070000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.265130840000000, 0.770115990000000, 0.009868930000000 ] mass: 65.380000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.491792150000000, 0.445564860000000, 0.425273120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.991792150000000, 0.054435140000000, 0.574726880000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.508207850000000, 0.945564860000000, 0.074726880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.008207850000000, 0.554435140000000, 0.925273120000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.437701860000000, 0.300751400000000, 0.076169610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.937701860000000, 0.199248600000000, 0.923830390000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.562298140000000, 0.800751400000000, 0.423830390000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.062298140000000, 0.699248600000000, 0.576169610000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.729198950000000, 0.147489300000000, 0.277495480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.229198950000000, 0.352510700000000, 0.722504520000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.270801050000000, 0.647489300000000, 0.222504520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.770801050000000, 0.852510700000000, 0.777495480000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.737608690000000, 0.613310660000000, 0.205327240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.237608690000000, 0.886689340000000, 0.794672760000000 ] mass: 15.999400 reduced_to: 26 - 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symbol: H # 36 coordinates: [ 0.983850150000000, 0.004072960000000, 0.007957120000000 ] mass: 1.007940 reduced_to: 36supercell: lattice: - [ 12.199432340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.201573079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.319157210000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.015869535000000, 0.185788620000000, 0.174382060000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.515869535000000, 0.185788620000000, 0.174382060000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.015869535000000, 0.685788620000000, 0.174382060000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.515869535000000, 0.685788620000000, 0.174382060000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.265869535000000, 0.064211380000000, 0.825617940000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.765869535000000, 0.064211380000000, 0.825617940000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.265869535000000, 0.564211380000000, 0.825617940000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.765869535000000, 0.564211380000000, 0.825617940000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.484130465000000, 0.435788620000000, 0.325617940000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.984130465000000, 0.435788620000000, 0.325617940000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.484130465000000, 0.935788620000000, 0.325617940000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.984130465000000, 0.935788620000000, 0.325617940000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.234130465000000, 0.314211380000000, 0.674382060000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.734130465000000, 0.314211380000000, 0.674382060000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.234130465000000, 0.814211380000000, 0.674382060000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.734130465000000, 0.814211380000000, 0.674382060000000 ] mass: 207.200000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.493847675000000, 0.186979195000000, 0.815305260000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.993847675000000, 0.186979195000000, 0.815305260000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.493847675000000, 0.686979195000000, 0.815305260000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.993847675000000, 0.686979195000000, 0.815305260000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.243847675000000, 0.063020805000000, 0.184694740000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.743847675000000, 0.063020805000000, 0.184694740000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.243847675000000, 0.563020805000000, 0.184694740000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.743847675000000, 0.563020805000000, 0.184694740000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.006152325000000, 0.436979195000000, 0.684694740000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.506152325000000, 0.436979195000000, 0.684694740000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.006152325000000, 0.936979195000000, 0.684694740000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.506152325000000, 0.936979195000000, 0.684694740000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.256152325000000, 0.313020805000000, 0.315305260000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.756152325000000, 0.313020805000000, 0.315305260000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.256152325000000, 0.813020805000000, 0.315305260000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.756152325000000, 0.813020805000000, 0.315305260000000 ] mass: 74.921600 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.117434580000000, 0.114942005000000, 0.509868930000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.617434580000000, 0.114942005000000, 0.509868930000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.117434580000000, 0.614942005000000, 0.509868930000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.617434580000000, 0.614942005000000, 0.509868930000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.367434580000000, 0.135057995000000, 0.490131070000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.867434580000000, 0.135057995000000, 0.490131070000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.367434580000000, 0.635057995000000, 0.490131070000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.867434580000000, 0.635057995000000, 0.490131070000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.382565420000000, 0.364942005000000, 0.990131070000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.882565420000000, 0.364942005000000, 0.990131070000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.382565420000000, 0.864942005000000, 0.990131070000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.882565420000000, 0.864942005000000, 0.990131070000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.132565420000000, 0.385057995000000, 0.009868930000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.632565420000000, 0.385057995000000, 0.009868930000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.132565420000000, 0.885057995000000, 0.009868930000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.632565420000000, 0.885057995000000, 0.009868930000000 ] mass: 65.380000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.245896075000000, 0.222782430000000, 0.425273120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.745896075000000, 0.222782430000000, 0.425273120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.245896075000000, 0.722782430000000, 0.425273120000000 ] mass: 15.999400 reduced_to: 49 - 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