# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0575ba4a-66b5-40e7-a95a-d9c8f325e60e/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 Pr3U(ClO2)3 / P6_3/m (176) / materials id 556183](https://mdr.nims.go.jp/datasets/3e7f7e38-fde4-4a2a-aad1-977a0fc340be) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.358681450000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.679340730000000, 8.104855880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.536245210000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.311565210000000, 0.403796950000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.688434790000000, 0.596203050000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.907768260000000, 0.311565210000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.596203050000000, 0.907768260000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.403796950000000, 0.092231740000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.092231740000000, 0.688434790000000, 0.750000000000000 ] mass: 140.907650 - symbol: U # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 - symbol: U # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 - symbol: Cl # 9 coordinates: [ 0.248104160000000, 0.059301850000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.059301850000000, 0.811197690000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.751895840000000, 0.940698150000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.940698150000000, 0.188802310000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.811197690000000, 0.751895840000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.188802310000000, 0.248104160000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 15 coordinates: [ 0.364216150000000, 0.849076210000000, 0.005402460000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.635783850000000, 0.150923790000000, 0.994597540000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.515139940000000, 0.364216150000000, 0.505402460000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.364216150000000, 0.849076210000000, 0.494597540000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.849076210000000, 0.484860060000000, 0.994597540000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.849076210000000, 0.484860060000000, 0.505402460000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.484860060000000, 0.635783850000000, 0.494597540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.150923790000000, 0.515139940000000, 0.005402460000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.515139940000000, 0.364216150000000, 0.994597540000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.635783850000000, 0.150923790000000, 0.505402460000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.484860060000000, 0.635783850000000, 0.005402460000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.150923790000000, 0.515139940000000, 0.494597540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.106852659249343, 0.061691411659533, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123382823187227, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180627837472539 ] # c*unit_cell: lattice: - [ 9.358681450000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.679340730000000, 8.104855880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.536245210000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.311565210000000, 0.403796950000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.688434790000000, 0.596203050000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.907768260000000, 0.311565210000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.596203050000000, 0.907768260000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.403796950000000, 0.092231740000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.092231740000000, 0.688434790000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 7 - symbol: U # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.248104160000000, 0.059301850000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.059301850000000, 0.811197690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.751895840000000, 0.940698150000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.940698150000000, 0.188802310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.811197690000000, 0.751895840000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.188802310000000, 0.248104160000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.364216150000000, 0.849076210000000, 0.005402460000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.635783850000000, 0.150923790000000, 0.994597540000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.515139940000000, 0.364216150000000, 0.505402460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.364216150000000, 0.849076210000000, 0.494597540000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.849076210000000, 0.484860060000000, 0.994597540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.849076210000000, 0.484860060000000, 0.505402460000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.484860060000000, 0.635783850000000, 0.494597540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.150923790000000, 0.515139940000000, 0.005402460000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.515139940000000, 0.364216150000000, 0.994597540000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.635783850000000, 0.150923790000000, 0.505402460000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.484860060000000, 0.635783850000000, 0.005402460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.150923790000000, 0.515139940000000, 0.494597540000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.358681450000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.679340730000000, 8.104855880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.072490419999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.311565210000000, 0.403796950000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.311565210000000, 0.403796950000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.688434790000000, 0.596203050000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.688434790000000, 0.596203050000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.907768260000000, 0.311565210000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.907768260000000, 0.311565210000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.596203050000000, 0.907768260000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.596203050000000, 0.907768260000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.403796950000000, 0.092231740000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.403796950000000, 0.092231740000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.092231740000000, 0.688434790000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.092231740000000, 0.688434790000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 11 - symbol: U # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: U # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.248104160000000, 0.059301850000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.248104160000000, 0.059301850000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.059301850000000, 0.811197690000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.059301850000000, 0.811197690000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.751895840000000, 0.940698150000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.751895840000000, 0.940698150000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.940698150000000, 0.188802310000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.940698150000000, 0.188802310000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.811197690000000, 0.751895840000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.811197690000000, 0.751895840000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.188802310000000, 0.248104160000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.188802310000000, 0.248104160000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.364216150000000, 0.849076210000000, 0.002701230000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.364216150000000, 0.849076210000000, 0.502701230000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.635783850000000, 0.150923790000000, 0.497298770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.635783850000000, 0.150923790000000, 0.997298770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.515139940000000, 0.364216150000000, 0.252701230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.515139940000000, 0.364216150000000, 0.752701230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.364216150000000, 0.849076210000000, 0.247298770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.364216150000000, 0.849076210000000, 0.747298770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.849076210000000, 0.484860060000000, 0.497298770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.849076210000000, 0.484860060000000, 0.997298770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.849076210000000, 0.484860060000000, 0.252701230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.849076210000000, 0.484860060000000, 0.752701230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.484860060000000, 0.635783850000000, 0.247298770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.484860060000000, 0.635783850000000, 0.747298770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.150923790000000, 0.515139940000000, 0.002701230000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.150923790000000, 0.515139940000000, 0.502701230000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.515139940000000, 0.364216150000000, 0.497298770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.515139940000000, 0.364216150000000, 0.997298770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.635783850000000, 0.150923790000000, 0.252701230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.635783850000000, 0.150923790000000, 0.752701230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.484860060000000, 0.635783850000000, 0.002701230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.484860060000000, 0.635783850000000, 0.502701230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.150923790000000, 0.515139940000000, 0.247298770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.150923790000000, 0.515139940000000, 0.747298770000000 ] mass: 15.999400 reduced_to: 51born_effective_charge:- # 1 (Pr) - [ 4.390509020000000, -0.761336950000000, 0.000000000000000 ] - [ -0.552154800000000, 3.990105350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 2 (Pr) - [ 4.390509020000000, -0.761336950000000, 0.000000000000000 ] - [ -0.552154800000000, 3.990105350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 3 (Pr) - [ 4.658964879195598, 0.397161737071800, 0.000000000000000 ] - [ 0.606343887867919, 3.721649490804400, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 4 (Pr) - [ 3.521447655997972, 0.050401987966363, 0.000000000000000 ] - [ 0.259584137219831, 4.859166714002028, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 5 (Pr) - [ 3.521447655997972, 0.050401987966363, 0.000000000000000 ] - [ 0.259584137219831, 4.859166714002028, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 6 (Pr) - [ 4.658964879195598, 0.397161737071800, 0.000000000000000 ] - [ 0.606343887867919, 3.721649490804400, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491879470000000 ]- # 7 (U) - [ 6.003235210000000, 0.241367820000000, 0.000000000000000 ] - [ -0.241367820000000, 6.003235210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.875213220000000 ]- # 8 (U) - [ 6.003235210000000, 0.241367820000000, 0.000000000000000 ] - [ -0.241367820000000, 6.003235210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.875213220000000 ]- # 9 (Cl) - [ -0.980871560000000, 0.053795480000000, 0.000000000000000 ] - [ 0.084800630000000, -1.919552970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 10 (Cl) - [ -1.624868741425497, -0.456612575547449, 0.000000000000000 ] - [ -0.425607426546851, -1.275555788574503, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 11 (Cl) - [ -0.980871560000000, 0.053795480000000, 0.000000000000000 ] - [ 0.084800630000000, -1.919552970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 12 (Cl) - [ -1.624868741425497, -0.456612575547449, 0.000000000000000 ] - [ -0.425607426546851, -1.275555788574503, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 13 (Cl) - [ -1.744896493545812, 0.356309371467122, 0.000000000000000 ] - [ 0.387314520645841, -1.155528036454188, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 14 (Cl) - [ -1.744896493545812, 0.356309371467122, 0.000000000000000 ] - [ 0.387314520645841, -1.155528036454188, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434578520000000 ]- # 15 (O) - [ -1.964002730000000, 0.151850180000000, -0.111019280000000 ] - [ 0.112212470000000, -2.777170590000000, 0.833502180000000 ] - [ 0.020704400000000, 0.914572610000000, -2.674519340000000 ]- # 16 (O) - [ -1.964002730000000, 0.151850180000000, -0.111019280000000 ] - [ 0.112212470000000, -2.777170590000000, 0.833502180000000 ] - [ 0.020704400000000, 0.914572610000000, -2.674519340000000 ]- # 17 (O) - [ -2.688221106567102, 0.305915205071006, -0.777343701904192 ] - [ 0.266277494239269, -2.052952213432897, 0.320605572745542 ] - [ -0.781690914035418, 0.475216841855139, -2.674519340000000 ]- # 18 (O) - [ -1.964002730000000, 0.151850180000000, 0.111019280000000 ] - [ 0.112212470000000, -2.777170590000000, -0.833502180000000 ] - [ -0.020704400000000, -0.914572610000000, -2.674519340000000 ]- # 19 (O) - [ -2.459536143469576, -0.398308819250980, -0.666324421904192 ] - [ -0.437946530083154, -2.281637176530424, -0.512896607254458 ] - [ -0.802395314035418, -0.439355768144861, -2.674519340000000 ]- # 20 (O) - [ -2.459536143469576, -0.398308819250980, 0.666324421904192 ] - [ -0.437946530083154, -2.281637176530424, 0.512896607254458 ] - [ 0.802395314035418, 0.439355768144861, -2.674519340000000 ]- # 21 (O) - [ -2.688221106567102, 0.305915205071006, -0.777343701904192 ] - [ 0.266277494239269, -2.052952213432897, 0.320605572745542 ] - [ -0.781690914035418, 0.475216841855139, -2.674519340000000 ]- # 22 (O) - [ -2.459536143469576, -0.398308819250980, -0.666324421904192 ] - [ -0.437946530083154, -2.281637176530424, -0.512896607254458 ] - [ -0.802395314035418, -0.439355768144861, -2.674519340000000 ]- # 23 (O) - [ -2.688221106567102, 0.305915205071006, 0.777343701904192 ] - [ 0.266277494239269, -2.052952213432897, -0.320605572745542 ] - [ 0.781690914035418, -0.475216841855139, -2.674519340000000 ]- # 24 (O) - [ -1.964002730000000, 0.151850180000000, 0.111019280000000 ] - [ 0.112212470000000, -2.777170590000000, -0.833502180000000 ] - [ -0.020704400000000, -0.914572610000000, -2.674519340000000 ]- # 25 (O) - [ -2.688221106567102, 0.305915205071006, 0.777343701904192 ] - [ 0.266277494239269, -2.052952213432897, -0.320605572745542 ] - [ 0.781690914035418, -0.475216841855139, -2.674519340000000 ]- # 26 (O) - [ -2.459536143469576, -0.398308819250980, 0.666324421904192 ] - [ -0.437946530083154, -2.281637176530424, 0.512896607254458 ] - 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