# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5573bd3d-c932-47e6-9d22-a404ea3ff0f8/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 PbSO4 / Pnma (62) / materials id 3472](https://mdr.nims.go.jp/datasets/0fb62e80-9e8a-4248-aabd-3de4d0675a31) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.406916590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.391218590000000, 0.000000000000000 ] # b - 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symbol: S # 20 coordinates: [ 0.435769010000000, 0.750000000000000, 0.182409080000000 ] mass: 32.065000 - symbol: Pb # 21 coordinates: [ 0.689836590000000, 0.250000000000000, 0.333019710000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.310163410000000, 0.750000000000000, 0.666980290000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.810163410000000, 0.750000000000000, 0.833019710000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.189836590000000, 0.250000000000000, 0.166980290000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.118949675460025, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185486821449768, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144003209474411 ] # c*unit_cell: lattice: - [ 8.406916590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.391218590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.944289670000000 ] # c points: - symbol: O # 1 coordinates: [ 0.093594010000000, 0.750000000000000, 0.408216610000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: S # 20 coordinates: [ 0.435769010000000, 0.750000000000000, 0.182409080000000 ] mass: 32.065000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.689836590000000, 0.250000000000000, 0.333019710000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.310163410000000, 0.750000000000000, 0.666980290000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.810163410000000, 0.750000000000000, 0.833019710000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.189836590000000, 0.250000000000000, 0.166980290000000 ] mass: 207.200000 reduced_to: 24supercell: lattice: - [ 8.406916590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.782437180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.888579340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.093594010000000, 0.375000000000000, 0.204108305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.093594010000000, 0.875000000000000, 0.204108305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.093594010000000, 0.375000000000000, 0.704108305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.093594010000000, 0.875000000000000, 0.704108305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.906405990000000, 0.125000000000000, 0.295891695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.906405990000000, 0.625000000000000, 0.295891695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.906405990000000, 0.125000000000000, 0.795891695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.906405990000000, 0.625000000000000, 0.795891695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.406405990000000, 0.125000000000000, 0.454108305000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.406405990000000, 0.625000000000000, 0.454108305000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.406405990000000, 0.125000000000000, 0.954108305000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 48 coordinates: [ 0.803563160000000, 0.875000000000000, 0.729956055000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.419089990000000, 0.487728190000000, 0.153924710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.419089990000000, 0.987728190000000, 0.153924710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.419089990000000, 0.487728190000000, 0.653924710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.419089990000000, 0.987728190000000, 0.653924710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.580910010000000, 0.237728190000000, 0.346075290000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.580910010000000, 0.737728190000000, 0.346075290000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.580910010000000, 0.237728190000000, 0.846075290000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.580910010000000, 0.737728190000000, 0.846075290000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.080910010000000, 0.012271810000000, 0.403924710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.080910010000000, 0.512271810000000, 0.403924710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.080910010000000, 0.012271810000000, 0.903924710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.080910010000000, 0.512271810000000, 0.903924710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.919089990000000, 0.262271810000000, 0.096075290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.919089990000000, 0.762271810000000, 0.096075290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.919089990000000, 0.262271810000000, 0.596075290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.919089990000000, 0.762271810000000, 0.596075290000000 ] mass: 15.999400 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.935769010000000, 0.375000000000000, 0.158795460000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.935769010000000, 0.875000000000000, 0.158795460000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.935769010000000, 0.375000000000000, 0.658795460000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.935769010000000, 0.875000000000000, 0.658795460000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.064230990000000, 0.125000000000000, 0.341204540000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.064230990000000, 0.625000000000000, 0.341204540000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.064230990000000, 0.125000000000000, 0.841204540000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.064230990000000, 0.625000000000000, 0.841204540000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.564230990000000, 0.125000000000000, 0.408795460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.564230990000000, 0.625000000000000, 0.408795460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.564230990000000, 0.125000000000000, 0.908795460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.564230990000000, 0.625000000000000, 0.908795460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.435769010000000, 0.375000000000000, 0.091204540000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.435769010000000, 0.875000000000000, 0.091204540000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.435769010000000, 0.375000000000000, 0.591204540000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.435769010000000, 0.875000000000000, 0.591204540000000 ] mass: 32.065000 reduced_to: 77 - symbol: Pb # 81 coordinates: [ 0.689836590000000, 0.125000000000000, 0.166509855000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.689836590000000, 0.625000000000000, 0.166509855000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.689836590000000, 0.125000000000000, 0.666509855000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.689836590000000, 0.625000000000000, 0.666509855000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.310163410000000, 0.375000000000000, 0.333490145000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.310163410000000, 0.875000000000000, 0.333490145000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.310163410000000, 0.375000000000000, 0.833490145000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.310163410000000, 0.875000000000000, 0.833490145000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.810163410000000, 0.375000000000000, 0.416509855000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 90 coordinates: [ 0.810163410000000, 0.875000000000000, 0.416509855000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 91 coordinates: [ 0.810163410000000, 0.375000000000000, 0.916509855000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 92 coordinates: [ 0.810163410000000, 0.875000000000000, 0.916509855000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 93 coordinates: [ 0.189836590000000, 0.125000000000000, 0.083490145000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 94 coordinates: [ 0.189836590000000, 0.625000000000000, 0.083490145000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 95 coordinates: [ 0.189836590000000, 0.125000000000000, 0.583490145000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 96 coordinates: [ 0.189836590000000, 0.625000000000000, 0.583490145000000 ] mass: 207.200000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.434641710000000, 0.000000000000000, -0.825248270000000 ] - [ 0.000000000000000, -1.129976950000000, 0.000000000000000 ] - [ -0.799885430000000, 0.000000000000000, -1.450988700000000 ]- # 2 (O) - [ -2.434641710000000, 0.000000000000000, -0.825248270000000 ] - [ 0.000000000000000, -1.129976950000000, 0.000000000000000 ] - [ -0.799885430000000, 0.000000000000000, -1.450988700000000 ]- # 3 (O) - [ -2.434641710000000, 0.000000000000000, 0.825248270000000 ] - [ 0.000000000000000, -1.129976950000000, 0.000000000000000 ] - [ 0.799885430000000, 0.000000000000000, -1.450988700000000 ]- # 4 (O) - [ -2.434641710000000, 0.000000000000000, 0.825248270000000 ] - [ 0.000000000000000, -1.129976950000000, 0.000000000000000 ] - [ 0.799885430000000, 0.000000000000000, -1.450988700000000 ]- # 5 (O) - [ -1.671505670000000, -0.080929560000000, -0.062929210000000 ] - [ -0.088352350000000, -2.444836280000000, -0.468167090000000 ] - [ 0.064826730000000, -0.548142620000000, -1.706766060000000 ]- # 6 (O) - [ -1.671505670000000, 0.080929560000000, -0.062929210000000 ] - [ 0.088352350000000, -2.444836280000000, 0.468167090000000 ] - [ 0.064826730000000, 0.548142620000000, -1.706766060000000 ]- # 7 (O) - [ -1.671505670000000, -0.080929560000000, 0.062929210000000 ] - [ -0.088352350000000, -2.444836280000000, 0.468167090000000 ] - [ -0.064826730000000, 0.548142620000000, -1.706766060000000 ]- # 8 (O) - [ -1.671505670000000, 0.080929560000000, 0.062929210000000 ] - [ 0.088352350000000, -2.444836280000000, -0.468167090000000 ] - 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