# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66228e2f-a80d-4dcb-9341-e0348cf24d85/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 SrUO4 / Pbcm (57) / materials id 3311](https://mdr.nims.go.jp/datasets/886bcfe0-e442-4b26-b3ff-9cbf2f949426) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.510201670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.915364960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.089514319999999 ] # c points: - symbol: O # 1 coordinates: [ 0.133717940000000, 0.466278070000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.133717940000000, 0.033721930000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.866282060000000, 0.966278070000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.866282060000000, 0.533721930000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.169869860000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.830130140000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.830130140000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.169869860000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.304521180000000, 0.418328630000000, 0.580093400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.304521180000000, 0.081671370000000, 0.419906600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.695478820000000, 0.918328630000000, 0.919906600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.695478820000000, 0.581671370000000, 0.080093400000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.695478820000000, 0.581671370000000, 0.419906600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.695478820000000, 0.918328630000000, 0.580093400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.304521180000000, 0.081671370000000, 0.080093400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.304521180000000, 0.418328630000000, 0.919906600000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.479116070000000, 0.695929210000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.479116070000000, 0.804070790000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.520883930000000, 0.195929210000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.520883930000000, 0.304070790000000, 0.250000000000000 ] mass: 87.620000 - symbol: U # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.181481560909911, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126336562502609, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123616815601360 ] # c*unit_cell: lattice: - [ 5.510201670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.915364960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.089514319999999 ] # c points: - symbol: O # 1 coordinates: [ 0.133717940000000, 0.466278070000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Sr # 20 coordinates: [ 0.520883930000000, 0.304070790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: U # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 21 - symbol: U # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 22 - symbol: U # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 23 - symbol: U # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 24supercell: lattice: - [ 11.020403340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.830729920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.089514319999999 ] # c points: - symbol: O # 1 coordinates: [ 0.066858970000000, 0.233139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.566858970000000, 0.233139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.066858970000000, 0.733139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.566858970000000, 0.733139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.066858970000000, 0.016860965000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.566858970000000, 0.016860965000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.066858970000000, 0.516860965000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.566858970000000, 0.516860965000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.433141030000000, 0.483139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.933141030000000, 0.483139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.433141030000000, 0.983139035000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 30 coordinates: [ 0.584934930000000, 0.375000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.084934930000000, 0.875000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.584934930000000, 0.875000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.152260590000000, 0.209164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.652260590000000, 0.209164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.152260590000000, 0.709164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.652260590000000, 0.709164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.152260590000000, 0.040835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.652260590000000, 0.040835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.152260590000000, 0.540835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.652260590000000, 0.540835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.347739410000000, 0.459164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.847739410000000, 0.459164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.347739410000000, 0.959164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.847739410000000, 0.959164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.347739410000000, 0.290835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.847739410000000, 0.290835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.347739410000000, 0.790835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.847739410000000, 0.790835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.347739410000000, 0.290835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.847739410000000, 0.290835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.347739410000000, 0.790835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.847739410000000, 0.790835685000000, 0.419906600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.347739410000000, 0.459164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.847739410000000, 0.459164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.347739410000000, 0.959164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.847739410000000, 0.959164315000000, 0.580093400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.152260590000000, 0.040835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.652260590000000, 0.040835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.152260590000000, 0.540835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.652260590000000, 0.540835685000000, 0.080093400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.152260590000000, 0.209164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.652260590000000, 0.209164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.152260590000000, 0.709164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.652260590000000, 0.709164315000000, 0.919906600000000 ] mass: 15.999400 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.239558035000000, 0.347964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.739558035000000, 0.347964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.239558035000000, 0.847964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.739558035000000, 0.847964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.239558035000000, 0.402035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.739558035000000, 0.402035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.239558035000000, 0.902035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.739558035000000, 0.902035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.260441965000000, 0.097964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.760441965000000, 0.097964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.260441965000000, 0.597964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.760441965000000, 0.597964605000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.260441965000000, 0.152035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.760441965000000, 0.152035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.260441965000000, 0.652035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.760441965000000, 0.652035395000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: U # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.410023750000000, 0.154131690000000, 0.000000000000000 ] - [ 0.225085810000000, -1.044655940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.037526450000000 ]- # 2 (O) - [ -1.410023750000000, -0.154131690000000, 0.000000000000000 ] - [ -0.225085810000000, -1.044655940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.037526450000000 ]- # 3 (O) - [ -1.410023750000000, -0.154131690000000, 0.000000000000000 ] - [ -0.225085810000000, -1.044655940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.037526450000000 ]- # 4 (O) - [ -1.410023750000000, 0.154131690000000, 0.000000000000000 ] - [ 0.225085810000000, -1.044655940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.037526450000000 ]- # 5 (O) - [ -1.554036050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.663590310000000, -0.050457670000000 ] - [ 0.000000000000000, -0.033578970000000, -1.118041010000000 ]- # 6 (O) - [ -1.554036050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.663590310000000, 0.050457670000000 ] - [ 0.000000000000000, 0.033578970000000, -1.118041010000000 ]- # 7 (O) - [ -1.554036050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.663590310000000, -0.050457670000000 ] - [ 0.000000000000000, -0.033578970000000, -1.118041010000000 ]- # 8 (O) - [ -1.554036050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.663590310000000, 0.050457670000000 ] - [ 0.000000000000000, 0.033578970000000, -1.118041010000000 ]- # 9 (O) - 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