# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e045e79-a075-4de2-804f-c168cb5a3dc7/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 K4Zr5O12 / P-3m1 (164) / materials id 27377](https://mdr.nims.go.jp/datasets/1f8c7422-008e-4970-b837-77b120ce24b3) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.818569220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.909284610000000, 5.039028760000000, 0.000000000000000 ] # b - 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symbol: K # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387442360000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612557640000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.177049610000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822950390000000 ] mass: 39.098300 reduced_to: 16 - symbol: Zr # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.717097750000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282902250000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.023664090000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976335910000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 21supercell: lattice: - [ 11.637138439999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.818569220000000, 10.078057520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.441325279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.490164285000000, 0.245082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.990164285000000, 0.245082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.490164285000000, 0.745082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.990164285000000, 0.745082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.254917855000000, 0.009835715000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.754917855000000, 0.009835715000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.254917855000000, 0.509835715000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.754917855000000, 0.509835715000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.254917855000000, 0.245082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.754917855000000, 0.245082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.254917855000000, 0.745082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.754917855000000, 0.745082145000000, 0.877652310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.245082145000000, 0.490164285000000, 0.122347690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.745082145000000, 0.490164285000000, 0.122347690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.245082145000000, 0.990164285000000, 0.122347690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.745082145000000, 0.990164285000000, 0.122347690000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 26 coordinates: [ 0.665010405000000, 0.082505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.165010405000000, 0.582505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.665010405000000, 0.582505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.417494795000000, 0.334989595000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.917494795000000, 0.334989595000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.417494795000000, 0.834989595000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.917494795000000, 0.834989595000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.417494795000000, 0.082505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.917494795000000, 0.082505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.417494795000000, 0.582505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.917494795000000, 0.582505205000000, 0.621429550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.082505205000000, 0.417494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.582505205000000, 0.417494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.082505205000000, 0.917494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.582505205000000, 0.917494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.334989595000000, 0.417494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.834989595000000, 0.417494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.334989595000000, 0.917494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.834989595000000, 0.917494795000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.082505205000000, 0.165010405000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.582505205000000, 0.165010405000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.082505205000000, 0.665010405000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.582505205000000, 0.665010405000000, 0.378570450000000 ] mass: 15.999400 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.387442360000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.387442360000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.387442360000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.387442360000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.612557640000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.612557640000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.612557640000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.612557640000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.177049610000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.177049610000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.177049610000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.177049610000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822950390000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.822950390000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.822950390000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.822950390000000 ] mass: 39.098300 reduced_to: 61 - symbol: Zr # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.717097750000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.717097750000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.717097750000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.717097750000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.282902250000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.282902250000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.282902250000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.282902250000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.023664090000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.023664090000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.023664090000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.023664090000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.976335910000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.976335910000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.976335910000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.976335910000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 81born_effective_charge:- # 1 (O) - [ -3.023740600000000, -1.103696310000000, -0.624133130000000 ] - [ -1.103696310000000, -1.749301880000000, -0.360343430000000 ] - [ -0.505877440000000, -0.292068470000000, -2.503432470000000 ]- # 2 (O) - [ -1.112082517476855, 0.000000001851385, 0.000000000421595 ] - [ 0.000000001062092, -3.660959962523145, 0.720686860730225 ] - [ 0.000000005425989, 0.584136949398089, -2.503432470000000 ]- # 3 (O) - [ -3.023740602523144, 1.103696309332554, 0.624133129578404 ] - [ 1.103696307753969, -1.749301877476855, -0.360343430730225 ] - [ 0.505877434574010, -0.292068479398089, -2.503432470000000 ]- # 4 (O) - [ -1.112082517476855, 0.000000001851385, 0.000000000421595 ] - [ 0.000000001062092, -3.660959962523145, 0.720686860730225 ] - [ 0.000000005425989, 0.584136949398089, -2.503432470000000 ]- # 5 (O) - [ -3.023740600000000, -1.103696310000000, -0.624133130000000 ] - [ -1.103696310000000, -1.749301880000000, -0.360343430000000 ] - [ -0.505877440000000, -0.292068470000000, -2.503432470000000 ]- # 6 (O) - [ -3.023740602523144, 1.103696309332554, 0.624133129578404 ] - [ 1.103696307753969, -1.749301877476855, -0.360343430730225 ] - [ 0.505877434574010, -0.292068479398089, -2.503432470000000 ]- # 7 (O) - [ -3.530359440000000, -1.228848680000000, -1.545406210000000 ] - [ -1.228848680000000, -2.111407200000000, -0.892240690000000 ] - [ -1.300529330000000, -0.750860960000000, -2.497416590000000 ]- # 8 (O) - [ -1.401931085713025, -0.000000002859020, 0.000000000893550 ] - [ -0.000000003737813, -4.239835554286975, 1.784481381547674 ] - [ -0.000000000837458, 1.501721918549481, -2.497416590000000 ]- # 9 (O) - [ -3.530359434286974, 1.228848684177210, 1.545406209106450 ] - [ 1.228848682419624, -2.111407205713026, -0.892240691547674 ] - [ 1.300529330837457, -0.750860958549481, -2.497416590000000 ]- # 10 (O) - [ -3.530359434286974, 1.228848684177210, 1.545406209106450 ] - [ 1.228848682419624, -2.111407205713026, -0.892240691547674 ] - [ 1.300529330837457, -0.750860958549481, -2.497416590000000 ]- # 11 (O) - [ -3.530359440000000, -1.228848680000000, -1.545406210000000 ] - [ -1.228848680000000, -2.111407200000000, -0.892240690000000 ] - [ -1.300529330000000, -0.750860960000000, -2.497416590000000 ]- # 12 (O) - [ -1.401931085713025, -0.000000002859020, 0.000000000893550 ] - [ -0.000000003737813, -4.239835554286975, 1.784481381547674 ] - [ -0.000000000837458, 1.501721918549481, -2.497416590000000 ]- # 13 (K) - 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