# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc5755ec-bd1b-4286-816c-480eb087b125/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 Pr2O3 / C2/m (12) / materials id 555159](https://mdr.nims.go.jp/datasets/dbd0af50-6854-4266-b2d3-88ce2c49bc6d) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.182471675000000, -1.857998600000000, 0.026555900000000 ] # a - [ 7.182471675000000, 1.857998600000000, 0.026555900000000 ] # b - [ -1.547862920000000, 0.000000000000000, 8.886504309999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.965558740000000, 0.965558740000000, 0.689512030000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.034441260000000, 0.034441260000000, 0.310487970000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.310249570000000, 0.310249570000000, 0.361928090000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.634663360000000, 0.634663360000000, 0.989474050000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.365336640000000, 0.365336640000000, 0.010525950000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.689750430000000, 0.689750430000000, 0.638071910000000 ] mass: 140.907650 - symbol: O # 7 coordinates: [ 0.130151720000000, 0.130151720000000, 0.788414490000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.175552980000000, 0.175552980000000, 0.475098640000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.475299670000000, 0.475299670000000, 0.844755940000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.800343080000000, 0.800343080000000, 0.869883700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.869848280000000, 0.869848280000000, 0.211585510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.524700330000000, 0.524700330000000, 0.155244060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.824447020000000, 0.824447020000000, 0.524901360000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.199656920000000, 0.199656920000000, 0.130116300000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.069569116007546, -0.269106768971731, 0.012117639432649 ] # a* - [ 0.069569116007546, 0.269106768971731, 0.012117639432649 ] # b* - [ -0.000415792402352, -0.000000000000000, 0.112457764661567 ] # c*unit_cell: lattice: - [ 14.364943350000001, 0.000000000000000, 0.053111800000000 ] # a - [ 0.000000000000000, 3.715997200000000, 0.000000000000000 ] # b - [ -1.547862920000000, 0.000000000000000, 8.886504309999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.965558740000000, 0.000000000000000, 0.689512030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.534441260000000, 0.500000000000000, 0.310487970000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.810249570000000, 0.500000000000000, 0.361928090000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.634663360000000, 0.000000000000000, 0.989474050000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.865336640000000, 0.500000000000000, 0.010525950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.689750430000000, 0.000000000000000, 0.638071910000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.465558740000000, 0.500000000000000, 0.689512030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 8 coordinates: [ 0.034441260000000, 0.000000000000000, 0.310487970000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 9 coordinates: [ 0.310249570000000, 0.000000000000000, 0.361928090000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 10 coordinates: [ 0.134663360000000, 0.500000000000000, 0.989474050000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 11 coordinates: [ 0.365336640000000, 0.000000000000000, 0.010525950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 12 coordinates: [ 0.189750430000000, 0.500000000000000, 0.638071910000000 ] mass: 140.907650 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.630151720000000, 0.500000000000000, 0.788414490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.675552980000000, 0.500000000000000, 0.475098640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.975299670000000, 0.500000000000000, 0.844755940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.800343080000000, 0.000000000000000, 0.869883700000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.869848280000000, 0.000000000000000, 0.211585510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.524700330000000, 0.000000000000000, 0.155244060000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.824447020000000, 0.000000000000000, 0.524901360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.699656920000000, 0.500000000000000, 0.130116300000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.130151720000000, 0.000000000000000, 0.788414490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 23 coordinates: [ 0.175552980000000, 0.000000000000000, 0.475098640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 24 coordinates: [ 0.475299670000000, 0.000000000000000, 0.844755940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 25 coordinates: [ 0.300343080000000, 0.500000000000000, 0.869883700000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 26 coordinates: [ 0.369848280000000, 0.500000000000000, 0.211585510000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: Pr # 4 coordinates: [ 0.534441260000000, 0.166666666666667, 0.310487970000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.534441260000000, 0.500000000000000, 0.310487970000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 6 coordinates: [ 0.534441260000000, 0.833333333333333, 0.310487970000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 7 coordinates: [ 0.810249570000000, 0.166666666666667, 0.361928090000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.810249570000000, 0.500000000000000, 0.361928090000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.810249570000000, 0.833333333333333, 0.361928090000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 10 coordinates: [ 0.634663360000000, 0.000000000000000, 0.989474050000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.634663360000000, 0.333333333333333, 0.989474050000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 12 coordinates: [ 0.634663360000000, 0.666666666666667, 0.989474050000000 ] mass: 140.907650 reduced_to: 10 - 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symbol: O # 40 coordinates: [ 0.675552980000000, 0.166666666666667, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.675552980000000, 0.500000000000000, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.675552980000000, 0.833333333333333, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.975299670000000, 0.166666666666667, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.975299670000000, 0.500000000000000, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.975299670000000, 0.833333333333333, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.800343080000000, 0.000000000000000, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.800343080000000, 0.333333333333333, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.800343080000000, 0.666666666666667, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.869848280000000, 0.000000000000000, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.869848280000000, 0.333333333333333, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.869848280000000, 0.666666666666667, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.524700330000000, 0.000000000000000, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.524700330000000, 0.333333333333333, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.524700330000000, 0.666666666666667, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.824447020000000, 0.000000000000000, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.824447020000000, 0.333333333333333, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.824447020000000, 0.666666666666667, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.699656920000000, 0.166666666666667, 0.130116300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.699656920000000, 0.500000000000000, 0.130116300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.699656920000000, 0.833333333333333, 0.130116300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.130151720000000, 0.000000000000000, 0.788414490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.130151720000000, 0.333333333333333, 0.788414490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.130151720000000, 0.666666666666667, 0.788414490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.175552980000000, 0.000000000000000, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 68 coordinates: [ 0.175552980000000, 0.333333333333333, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.175552980000000, 0.666666666666667, 0.475098640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 70 coordinates: [ 0.475299670000000, 0.000000000000000, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 71 coordinates: [ 0.475299670000000, 0.333333333333333, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.475299670000000, 0.666666666666667, 0.844755940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.300343080000000, 0.166666666666667, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 74 coordinates: [ 0.300343080000000, 0.500000000000000, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 75 coordinates: [ 0.300343080000000, 0.833333333333333, 0.869883700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 76 coordinates: [ 0.369848280000000, 0.166666666666667, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.369848280000000, 0.500000000000000, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.369848280000000, 0.833333333333333, 0.211585510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 82 coordinates: [ 0.024700330000000, 0.166666666666667, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 83 coordinates: [ 0.024700330000000, 0.500000000000000, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.024700330000000, 0.833333333333333, 0.155244060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.324447020000000, 0.166666666666667, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 86 coordinates: [ 0.324447020000000, 0.500000000000000, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 87 coordinates: [ 0.324447020000000, 0.833333333333333, 0.524901360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 88 coordinates: [ 0.199656920000000, 0.000000000000000, 0.130116300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.199656920000000, 0.333333333333333, 0.130116300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.199656920000000, 0.666666666666667, 0.130116300000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Pr) - [ 3.867339830000000, -0.000000000000000, 0.451153020000000 ] - [ 0.000000000000000, 4.195962650000000, -0.000000000000000 ] - [ 0.422716900000000, 0.000000000000000, 3.989331320000000 ]- # 2 (Pr) - [ 3.867339830000000, -0.000000000000000, 0.451153020000000 ] - [ 0.000000000000000, 4.195962650000000, -0.000000000000000 ] - [ 0.422716900000000, 0.000000000000000, 3.989331320000000 ]- # 3 (Pr) - [ 3.720376920000000, -0.000000000000000, -0.246148940000000 ] - [ 0.000000000000000, 3.888262090000000, 0.000000000000000 ] - [ -0.169205880000000, -0.000000000000000, 4.189342670000000 ]- # 4 (Pr) - [ 3.768414800000000, -0.000000000000000, 0.084422700000000 ] - [ 0.000000000000000, 4.022442010000000, -0.000000000000000 ] - [ 0.032963660000000, 0.000000000000000, 3.992846390000000 ]- # 5 (Pr) - [ 3.768414800000000, -0.000000000000000, 0.084422700000000 ] - [ 0.000000000000000, 4.022442010000000, -0.000000000000000 ] - [ 0.032963660000000, 0.000000000000000, 3.992846390000000 ]- # 6 (Pr) - [ 3.720376920000000, -0.000000000000000, -0.246148940000000 ] - [ 0.000000000000000, 3.888262090000000, 0.000000000000000 ] - [ -0.169205880000000, -0.000000000000000, 4.189342670000000 ]- # 7 (O) - [ -2.429413970000000, 0.000000000000000, -0.021913160000000 ] - [ -0.000000000000000, -2.886994750000000, 0.000000000000000 ] - [ -0.021641450000000, 0.000000000000000, -2.665488830000000 ]- # 8 (O) - [ -2.864297040000000, -0.000000000000000, -0.090305190000000 ] - [ 0.000000000000000, -2.457102580000000, 0.000000000000000 ] - [ -0.046286490000000, -0.000000000000000, -2.652516120000000 ]- # 9 (O) - [ -2.503013830000000, 0.000000000000000, 0.312011770000000 ] - [ -0.000000000000000, -2.712303420000000, -0.000000000000000 ] - [ 0.250194660000000, 0.000000000000000, -2.696762270000000 ]- # 10 (O) - [ -2.392812370000000, 0.000000000000000, -0.491950670000000 ] - [ -0.000000000000000, -2.636801150000000, 0.000000000000000 ] - [ -0.506406750000000, -0.000000000000000, -2.825150630000000 ]- # 11 (O) - [ -2.429413970000000, 0.000000000000000, -0.021913160000000 ] - [ -0.000000000000000, -2.886994750000000, 0.000000000000000 ] - [ -0.021641450000000, 0.000000000000000, -2.665488830000000 ]- # 12 (O) - [ -2.333188650000000, 0.000000000000000, 0.005460960000000 ] - [ -0.000000000000000, -2.826929710000000, -0.000000000000000 ] - 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