# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4866fceb-8c89-42bc-868b-45d9fe374234/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 SrTm2O4 / Pnma (62) / materials id 3446](https://mdr.nims.go.jp/datasets/8df484a4-10fd-42c6-808a-56d3e5db09eb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.901796400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.335805639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.697015190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.074016270000000, 0.250000000000000, 0.922943460000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.925983730000000, 0.750000000000000, 0.077056540000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.574016270000000, 0.250000000000000, 0.577056540000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.425983730000000, 0.750000000000000, 0.422943460000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.983915510000000, 0.250000000000000, 0.283330040000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.016084490000000, 0.750000000000000, 0.716669960000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.483915510000000, 0.250000000000000, 0.216669960000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.516084490000000, 0.750000000000000, 0.783330040000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.376199600000000, 0.250000000000000, 0.980397000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.623800400000000, 0.750000000000000, 0.019603000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.876199600000000, 0.250000000000000, 0.519603000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.123800400000000, 0.750000000000000, 0.480397000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.210869400000000, 0.750000000000000, 0.171624180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.789130600000000, 0.250000000000000, 0.828375820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.710869400000000, 0.750000000000000, 0.328375820000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.289130600000000, 0.250000000000000, 0.671624180000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.752775060000000, 0.750000000000000, 0.650436860000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.247224940000000, 0.250000000000000, 0.349563140000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.252775060000000, 0.750000000000000, 0.849563140000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.747224940000000, 0.250000000000000, 0.150436860000000 ] mass: 87.620000 - symbol: Tm # 21 coordinates: [ 0.077390600000000, 0.250000000000000, 0.609680960000000 ] mass: 168.934210 - symbol: Tm # 22 coordinates: [ 0.922609400000000, 0.750000000000000, 0.390319040000000 ] mass: 168.934210 - symbol: Tm # 23 coordinates: [ 0.577390600000000, 0.250000000000000, 0.890319040000000 ] mass: 168.934210 - symbol: Tm # 24 coordinates: [ 0.422609400000000, 0.750000000000000, 0.109680960000000 ] mass: 168.934210 - symbol: Tm # 25 coordinates: [ 0.423916130000000, 0.750000000000000, 0.611581320000000 ] mass: 168.934210 - symbol: Tm # 26 coordinates: [ 0.576083870000000, 0.250000000000000, 0.388418680000000 ] mass: 168.934210 - symbol: Tm # 27 coordinates: [ 0.923916130000000, 0.750000000000000, 0.888418680000000 ] mass: 168.934210 - symbol: Tm # 28 coordinates: [ 0.076083870000000, 0.250000000000000, 0.111581320000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - 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symbol: Tm # 24 coordinates: [ 0.422609400000000, 0.750000000000000, 0.109680960000000 ] mass: 168.934210 reduced_to: 24 - symbol: Tm # 25 coordinates: [ 0.423916130000000, 0.750000000000000, 0.611581320000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 26 coordinates: [ 0.576083870000000, 0.250000000000000, 0.388418680000000 ] mass: 168.934210 reduced_to: 26 - symbol: Tm # 27 coordinates: [ 0.923916130000000, 0.750000000000000, 0.888418680000000 ] mass: 168.934210 reduced_to: 27 - symbol: Tm # 28 coordinates: [ 0.076083870000000, 0.250000000000000, 0.111581320000000 ] mass: 168.934210 reduced_to: 28supercell: lattice: - [ 9.901796400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.007416919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.697015190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.074016270000000, 0.083333333333333, 0.922943460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.074016270000000, 0.416666666666667, 0.922943460000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 12 coordinates: [ 0.425983730000000, 0.916666666666667, 0.422943460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.983915510000000, 0.083333333333333, 0.283330040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.983915510000000, 0.416666666666667, 0.283330040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.983915510000000, 0.750000000000000, 0.283330040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.016084490000000, 0.250000000000000, 0.716669960000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.016084490000000, 0.583333333333333, 0.716669960000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.016084490000000, 0.916666666666667, 0.716669960000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.483915510000000, 0.083333333333333, 0.216669960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.483915510000000, 0.416666666666667, 0.216669960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.483915510000000, 0.750000000000000, 0.216669960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.516084490000000, 0.250000000000000, 0.783330040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.516084490000000, 0.583333333333333, 0.783330040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.516084490000000, 0.916666666666667, 0.783330040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.376199600000000, 0.083333333333333, 0.980397000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.376199600000000, 0.416666666666667, 0.980397000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.376199600000000, 0.750000000000000, 0.980397000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.623800400000000, 0.250000000000000, 0.019603000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.623800400000000, 0.583333333333333, 0.019603000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.623800400000000, 0.916666666666667, 0.019603000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.876199600000000, 0.083333333333333, 0.519603000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.876199600000000, 0.416666666666667, 0.519603000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.876199600000000, 0.750000000000000, 0.519603000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.123800400000000, 0.250000000000000, 0.480397000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.123800400000000, 0.583333333333333, 0.480397000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.123800400000000, 0.916666666666667, 0.480397000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.210869400000000, 0.250000000000000, 0.171624180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.210869400000000, 0.583333333333333, 0.171624180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.210869400000000, 0.916666666666667, 0.171624180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.789130600000000, 0.083333333333333, 0.828375820000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.789130600000000, 0.416666666666667, 0.828375820000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.789130600000000, 0.750000000000000, 0.828375820000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.710869400000000, 0.250000000000000, 0.328375820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.710869400000000, 0.583333333333333, 0.328375820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.710869400000000, 0.916666666666667, 0.328375820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.289130600000000, 0.083333333333333, 0.671624180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.289130600000000, 0.416666666666667, 0.671624180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.289130600000000, 0.750000000000000, 0.671624180000000 ] mass: 15.999400 reduced_to: 46 - symbol: Sr # 49 coordinates: [ 0.752775060000000, 0.250000000000000, 0.650436860000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.752775060000000, 0.583333333333333, 0.650436860000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.752775060000000, 0.916666666666667, 0.650436860000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.247224940000000, 0.083333333333333, 0.349563140000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.247224940000000, 0.416666666666667, 0.349563140000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 54 coordinates: [ 0.247224940000000, 0.750000000000000, 0.349563140000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 55 coordinates: [ 0.252775060000000, 0.250000000000000, 0.849563140000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.252775060000000, 0.583333333333333, 0.849563140000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.252775060000000, 0.916666666666667, 0.849563140000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.747224940000000, 0.083333333333333, 0.150436860000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.747224940000000, 0.416666666666667, 0.150436860000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 60 coordinates: [ 0.747224940000000, 0.750000000000000, 0.150436860000000 ] mass: 87.620000 reduced_to: 58 - symbol: Tm # 61 coordinates: [ 0.077390600000000, 0.083333333333333, 0.609680960000000 ] mass: 168.934210 reduced_to: 61 - symbol: Tm # 62 coordinates: [ 0.077390600000000, 0.416666666666667, 0.609680960000000 ] mass: 168.934210 reduced_to: 61 - symbol: Tm # 63 coordinates: [ 0.077390600000000, 0.750000000000000, 0.609680960000000 ] mass: 168.934210 reduced_to: 61 - symbol: Tm # 64 coordinates: [ 0.922609400000000, 0.250000000000000, 0.390319040000000 ] mass: 168.934210 reduced_to: 64 - symbol: Tm # 65 coordinates: [ 0.922609400000000, 0.583333333333333, 0.390319040000000 ] mass: 168.934210 reduced_to: 64 - symbol: Tm # 66 coordinates: [ 0.922609400000000, 0.916666666666667, 0.390319040000000 ] mass: 168.934210 reduced_to: 64 - symbol: Tm # 67 coordinates: [ 0.577390600000000, 0.083333333333333, 0.890319040000000 ] mass: 168.934210 reduced_to: 67 - symbol: Tm # 68 coordinates: [ 0.577390600000000, 0.416666666666667, 0.890319040000000 ] mass: 168.934210 reduced_to: 67 - symbol: Tm # 69 coordinates: [ 0.577390600000000, 0.750000000000000, 0.890319040000000 ] mass: 168.934210 reduced_to: 67 - symbol: Tm # 70 coordinates: [ 0.422609400000000, 0.250000000000000, 0.109680960000000 ] mass: 168.934210 reduced_to: 70 - symbol: Tm # 71 coordinates: [ 0.422609400000000, 0.583333333333333, 0.109680960000000 ] mass: 168.934210 reduced_to: 70 - symbol: Tm # 72 coordinates: [ 0.422609400000000, 0.916666666666667, 0.109680960000000 ] mass: 168.934210 reduced_to: 70 - symbol: Tm # 73 coordinates: [ 0.423916130000000, 0.250000000000000, 0.611581320000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 74 coordinates: [ 0.423916130000000, 0.583333333333333, 0.611581320000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 75 coordinates: [ 0.423916130000000, 0.916666666666667, 0.611581320000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 76 coordinates: [ 0.576083870000000, 0.083333333333333, 0.388418680000000 ] mass: 168.934210 reduced_to: 76 - symbol: Tm # 77 coordinates: [ 0.576083870000000, 0.416666666666667, 0.388418680000000 ] mass: 168.934210 reduced_to: 76 - symbol: Tm # 78 coordinates: [ 0.576083870000000, 0.750000000000000, 0.388418680000000 ] mass: 168.934210 reduced_to: 76 - symbol: Tm # 79 coordinates: [ 0.923916130000000, 0.250000000000000, 0.888418680000000 ] mass: 168.934210 reduced_to: 79 - symbol: Tm # 80 coordinates: [ 0.923916130000000, 0.583333333333333, 0.888418680000000 ] mass: 168.934210 reduced_to: 79 - symbol: Tm # 81 coordinates: [ 0.923916130000000, 0.916666666666667, 0.888418680000000 ] mass: 168.934210 reduced_to: 79 - symbol: Tm # 82 coordinates: [ 0.076083870000000, 0.083333333333333, 0.111581320000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 83 coordinates: [ 0.076083870000000, 0.416666666666667, 0.111581320000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 84 coordinates: [ 0.076083870000000, 0.750000000000000, 0.111581320000000 ] mass: 168.934210 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.342481880000000, 0.000000000000000, 0.021859370000000 ] - [ 0.000000000000000, -2.663770720000000, 0.000000000000000 ] - [ -0.095058970000000, 0.000000000000000, -2.440576510000000 ]- # 2 (O) - [ -2.342481880000000, 0.000000000000000, 0.021859370000000 ] - [ 0.000000000000000, -2.663770720000000, 0.000000000000000 ] - [ -0.095058970000000, 0.000000000000000, -2.440576510000000 ]- # 3 (O) - [ -2.342481880000000, 0.000000000000000, -0.021859370000000 ] - [ 0.000000000000000, -2.663770720000000, 0.000000000000000 ] - [ 0.095058970000000, 0.000000000000000, -2.440576510000000 ]- # 4 (O) - [ -2.342481880000000, 0.000000000000000, -0.021859370000000 ] - [ 0.000000000000000, -2.663770720000000, 0.000000000000000 ] - [ 0.095058970000000, 0.000000000000000, -2.440576510000000 ]- # 5 (O) - [ -1.978046450000000, 0.000000000000000, 0.375662810000000 ] - [ 0.000000000000000, -2.551897890000000, 0.000000000000000 ] - [ 0.529426850000000, 0.000000000000000, -2.985879230000000 ]- # 6 (O) - [ -1.978046450000000, 0.000000000000000, 0.375662810000000 ] - [ 0.000000000000000, -2.551897890000000, 0.000000000000000 ] - [ 0.529426850000000, 0.000000000000000, -2.985879230000000 ]- # 7 (O) - [ -1.978046450000000, 0.000000000000000, -0.375662810000000 ] - [ 0.000000000000000, -2.551897890000000, 0.000000000000000 ] - [ -0.529426850000000, 0.000000000000000, -2.985879230000000 ]- # 8 (O) - [ -1.978046450000000, 0.000000000000000, -0.375662810000000 ] - [ 0.000000000000000, -2.551897890000000, 0.000000000000000 ] - [ -0.529426850000000, 0.000000000000000, -2.985879230000000 ]- # 9 (O) - [ -2.336030910000000, 0.000000000000000, -0.026972930000000 ] - [ 0.000000000000000, -2.617836310000000, 0.000000000000000 ] - [ 0.010813510000000, 0.000000000000000, -2.471013130000000 ]- # 10 (O) - [ -2.336030910000000, 0.000000000000000, -0.026972930000000 ] - [ 0.000000000000000, -2.617836310000000, 0.000000000000000 ] - 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