# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bff7d454-9d10-4add-9e6f-36ff9c6761a6/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 PrP3(HO2)6 / P-6 (174) / materials id 556063](https://mdr.nims.go.jp/datasets/f451d9a8-c8ee-4db2-bc1a-76832ee35f89) ## 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: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.597381110000000, 0.000000080000000, 0.000000000000000 ] # a - [ -3.298690620000000, 5.713499600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.139839810000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 - symbol: P # 2 coordinates: [ 0.717650270000000, 0.616189380000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.898539120000000, 0.282349730000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.383810620000000, 0.101460880000000, 0.500000000000000 ] mass: 30.973762 - symbol: H # 5 coordinates: [ 0.506984900000000, 0.966748390000000, 0.873911170000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.459763490000000, 0.493015100000000, 0.873911170000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.033251610000000, 0.540236510000000, 0.126088830000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.033251610000000, 0.540236510000000, 0.873911170000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.459763490000000, 0.493015100000000, 0.126088830000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.506984900000000, 0.966748390000000, 0.126088830000000 ] mass: 1.007940 - symbol: O # 11 coordinates: [ 0.470958240000000, 0.376016750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.603761930000000, 0.976431220000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.023568780000000, 0.627330670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.002904540000000, 0.267199140000000, 0.711198760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.905058510000000, 0.529041760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.002904540000000, 0.267199140000000, 0.288801240000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.264294590000000, 0.997095460000000, 0.711198760000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.623983250000000, 0.094941490000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.732800860000000, 0.735705410000000, 0.711198760000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.732800860000000, 0.735705410000000, 0.288801240000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.372669330000000, 0.396238070000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.264294590000000, 0.997095460000000, 0.288801240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.151575295761417, 0.087512040142947, 0.000000000000000 ] # a* - [ -0.000000002122346, 0.175024076837082, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162870698738963 ] # c*unit_cell: lattice: - [ 6.597381110000000, 0.000000080000000, 0.000000000000000 ] # a - [ -3.298690620000000, 5.713499600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.139839810000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.717650270000000, 0.616189380000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.898539120000000, 0.282349730000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.383810620000000, 0.101460880000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.506984900000000, 0.966748390000000, 0.873911170000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.459763490000000, 0.493015100000000, 0.873911170000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.033251610000000, 0.540236510000000, 0.126088830000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.033251610000000, 0.540236510000000, 0.873911170000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.459763490000000, 0.493015100000000, 0.126088830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.506984900000000, 0.966748390000000, 0.126088830000000 ] mass: 1.007940 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.470958240000000, 0.376016750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.603761930000000, 0.976431220000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.023568780000000, 0.627330670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.002904540000000, 0.267199140000000, 0.711198760000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.905058510000000, 0.529041760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.002904540000000, 0.267199140000000, 0.288801240000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.264294590000000, 0.997095460000000, 0.711198760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.623983250000000, 0.094941490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.732800860000000, 0.735705410000000, 0.711198760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.732800860000000, 0.735705410000000, 0.288801240000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.372669330000000, 0.396238070000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.264294590000000, 0.997095460000000, 0.288801240000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 6.597381110000000, 0.000000080000000, 0.000000000000000 ] # a - [ -3.298690620000000, 5.713499600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.279679620000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.717650270000000, 0.616189380000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.717650270000000, 0.616189380000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 5 coordinates: [ 0.898539120000000, 0.282349730000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.898539120000000, 0.282349730000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.383810620000000, 0.101460880000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.383810620000000, 0.101460880000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.506984900000000, 0.966748390000000, 0.436955585000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.506984900000000, 0.966748390000000, 0.936955585000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.459763490000000, 0.493015100000000, 0.436955585000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.459763490000000, 0.493015100000000, 0.936955585000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.033251610000000, 0.540236510000000, 0.063044415000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.033251610000000, 0.540236510000000, 0.563044415000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.033251610000000, 0.540236510000000, 0.436955585000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.033251610000000, 0.540236510000000, 0.936955585000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.459763490000000, 0.493015100000000, 0.063044415000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.459763490000000, 0.493015100000000, 0.563044415000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.506984900000000, 0.966748390000000, 0.063044415000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.506984900000000, 0.966748390000000, 0.563044415000000 ] mass: 1.007940 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.470958240000000, 0.376016750000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.470958240000000, 0.376016750000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.603761930000000, 0.976431220000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.603761930000000, 0.976431220000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.023568780000000, 0.627330670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.023568780000000, 0.627330670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.002904540000000, 0.267199140000000, 0.355599380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.002904540000000, 0.267199140000000, 0.855599380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.905058510000000, 0.529041760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.905058510000000, 0.529041760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.002904540000000, 0.267199140000000, 0.144400620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.002904540000000, 0.267199140000000, 0.644400620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.264294590000000, 0.997095460000000, 0.355599380000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.264294590000000, 0.997095460000000, 0.855599380000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.623983250000000, 0.094941490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.623983250000000, 0.094941490000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.732800860000000, 0.735705410000000, 0.355599380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.732800860000000, 0.735705410000000, 0.855599380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.732800860000000, 0.735705410000000, 0.144400620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.732800860000000, 0.735705410000000, 0.644400620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.372669330000000, 0.396238070000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.372669330000000, 0.396238070000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.264294590000000, 0.997095460000000, 0.144400620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.264294590000000, 0.997095460000000, 0.644400620000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Pr) - [ 3.942245140000000, -0.260823960000000, 0.000000000000000 ] - [ 0.260823960000000, 3.942245140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.749023390000000 ]- # 2 (P) - [ 3.084414070000000, -0.118321890000000, 0.000000000000000 ] - [ -0.367162080000000, 3.955269090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448496840000000 ]- # 3 (P) - [ 3.947776060720448, -0.131300197091416, 0.000000000000000 ] - [ -0.380140388384196, 3.091907099279552, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448496840000000 ]- # 4 (P) - [ 3.527334609559296, 0.622882373126796, 0.000000000000000 ] - [ 0.374042182387023, 3.512348550440704, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448496840000000 ]- # 5 (H) - [ 0.582396590000000, -0.030382430000000, 0.267011570000000 ] - [ -0.076462280000000, 0.378429680000000, -0.097946710000000 ] - [ 0.241148850000000, -0.064623240000000, 0.637220190000000 ]- # 6 (H) - [ 0.475686524086913, 0.138071365211169, -0.218330123908145 ] - [ 0.091991515353875, 0.485139745913087, -0.182265447648959 ] - [ -0.176539792668512, -0.176529410246035, 0.637220190000000 ]- # 7 (H) - [ 0.383156290964889, -0.038569160428726, 0.048681446091855 ] - [ -0.084649010129243, 0.577669979035111, -0.280212157648960 ] - [ 0.064609057331488, -0.241152650246035, 0.637220190000000 ]- # 8 (H) - [ 0.383156290964889, -0.038569160428726, -0.048681446091855 ] - [ -0.084649010129243, 0.577669979035111, 0.280212157648960 ] - [ -0.064609057331488, 0.241152650246035, 0.637220190000000 ]- # 9 (H) - [ 0.475686524086913, 0.138071365211169, 0.218330123908145 ] - [ 0.091991515353875, 0.485139745913087, 0.182265447648959 ] - [ 0.176539792668512, 0.176529410246035, 0.637220190000000 ]- # 10 (H) - [ 0.582396590000000, -0.030382430000000, -0.267011570000000 ] - [ -0.076462280000000, 0.378429680000000, 0.097946710000000 ] - [ -0.241148850000000, 0.064623240000000, 0.637220190000000 ]- # 11 (O) - [ -1.104771130000000, -0.494677190000000, 0.000000000000000 ] - [ -0.361260780000000, -3.055427340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.925219400000000 ]- # 12 (O) - [ -1.291519400000000, 0.017066700000000, 0.000000000000000 ] - [ 0.078516160000000, -0.778109410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.090059190000000 ]- # 13 (O) - [ -0.865073315069993, 0.167692602253370, 0.000000000000000 ] - [ 0.229142061598744, -1.204555494930007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.090059190000000 ]- # 14 (O) - [ -1.448285110000000, 0.312837760000000, -0.629657030000000 ] - [ 0.298963460000000, -1.231550810000000, 0.244731460000000 ] - [ -0.479666130000000, 0.170097100000000, -2.145333210000000 ]- # 15 (O) - [ -2.197131274536108, 0.991935202750519, 0.000000000000000 ] - [ 1.125351614235705, -1.963067195463892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.925219400000000 ]- # 16 (O) - [ -1.448285110000000, 0.312837760000000, 0.629657030000000 ] - [ 0.298963460000000, -1.231550810000000, -0.244731460000000 ] - [ 0.479666130000000, -0.170097100000000, -2.145333210000000 ]- # 17 (O) - [ -1.550652084285050, -0.239861859944696, 0.526772176067424 ] - [ -0.253736159734681, -1.129183835714950, 0.422933253464708 ] - [ 0.387141475013850, 0.330354504046631, -2.145333210000000 ]- # 18 (O) - [ -2.938395300613878, -0.697382629887955, 0.000000000000000 ] - [ -0.563966217118755, -1.221803169386123, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.925219400000000 ]- # 19 (O) - [ -1.020816685699353, -0.052164449857557, 0.102884853932576 ] - [ -0.066038750460935, -1.659019234300647, -0.667664713464708 ] - [ 0.092524654986150, -0.500451604046631, -2.145333210000000 ]- # 20 (O) - 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