# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/457871c4-dd34-49a2-9d94-2c4d596f1021/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 LuGaO3 / P6_3cm (185) / materials id 768505](https://mdr.nims.go.jp/datasets/68e11e0f-00bf-4912-bd45-56476ba39af9) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.904648020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.952324000000000, 5.113575180000000, 0.000000000000000 ] # b - 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symbol: Ga # 10 coordinates: [ 0.665927720000000, 0.000000000000000, 0.001324280000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.334072280000000, 0.334072280000000, 0.001324280000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.665927720000000, 0.665927720000000, 0.501324280000000 ] mass: 69.723000 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.304702540000000, 0.336322720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.361776860000000, 0.664807970000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.638223140000000, 0.164807970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.695297460000000, 0.836322720000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.979357870000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526525560000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026525560000000 ] mass: 15.999400 - 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symbol: O # 30 coordinates: [ 0.695297460000000, 0.695297460000000, 0.336322720000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.169358105108524, 0.097778947352138, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195557895366662, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086803674583222 ] # c*unit_cell: lattice: - [ 5.904648020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.952324000000000, 5.113575180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.520249630000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726771100000000 ] mass: 174.966800 reduced_to: 2 - symbol: Lu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226771100000000 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.268674240000000 ] mass: 174.966800 reduced_to: 4 - 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symbol: O # 23 coordinates: [ 0.304702540000000, 0.304702540000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.638223140000000, 0.000000000000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.695297460000000, 0.000000000000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.361776860000000, 0.361776860000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479357870000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.979357870000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.638223140000000, 0.638223140000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.695297460000000, 0.695297460000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 11.809296040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.904648000000000, 10.227150360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.520249630000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726771100000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.726771100000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726771100000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.726771100000000 ] mass: 174.966800 reduced_to: 5 - 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symbol: Lu # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.268674240000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.268674240000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.268674240000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.768674240000000 ] mass: 174.966800 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.167036140000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.167036140000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.667036140000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.667036140000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.332963860000000, 0.001324280000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.332963860000000, 0.001324280000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.832963860000000, 0.001324280000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.832963860000000, 0.001324280000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 33 coordinates: [ 0.167036140000000, 0.000000000000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.667036140000000, 0.000000000000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.167036140000000, 0.500000000000000, 0.501324280000000 ] mass: 69.723000 reduced_to: 33 - 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symbol: O # 81 coordinates: [ 0.152351270000000, 0.000000000000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.652351270000000, 0.000000000000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.152351270000000, 0.500000000000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.652351270000000, 0.500000000000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.180888430000000, 0.000000000000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.680888430000000, 0.000000000000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.180888430000000, 0.500000000000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.680888430000000, 0.500000000000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.152351270000000, 0.152351270000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.652351270000000, 0.152351270000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.152351270000000, 0.652351270000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.652351270000000, 0.652351270000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.319111570000000, 0.000000000000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.819111570000000, 0.000000000000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.319111570000000, 0.500000000000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.819111570000000, 0.500000000000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.347648730000000, 0.000000000000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.847648730000000, 0.000000000000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.347648730000000, 0.500000000000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.847648730000000, 0.500000000000000, 0.836322720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.180888430000000, 0.180888430000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.680888430000000, 0.180888430000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.180888430000000, 0.680888430000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.680888430000000, 0.680888430000000, 0.164807970000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.479357870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.479357870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.479357870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.479357870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.979357870000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.979357870000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.979357870000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.979357870000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.319111570000000, 0.319111570000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.819111570000000, 0.319111570000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.319111570000000, 0.819111570000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.819111570000000, 0.819111570000000, 0.664807970000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.347648730000000, 0.347648730000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.847648730000000, 0.347648730000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.347648730000000, 0.847648730000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.847648730000000, 0.847648730000000, 0.336322720000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Lu) - [ 3.820238230000000, -0.103509780000000, 0.000000000000000 ] - [ 0.103509780000000, 3.820238230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342457760000000 ]- # 2 (Lu) - [ 3.747648350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.747648350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.412585100000000 ]- # 3 (Lu) - [ 3.747648350000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.747648350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.412585100000000 ]- # 4 (Lu) - [ 3.820238230000842, 0.103509780001458, 0.000000000000000 ] - [ -0.103509779998542, 3.820238229999159, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342457760000000 ]- # 5 (Lu) - [ 3.820238229595999, -0.103509780001458, 0.000000000000000 ] - [ 0.103509779998542, 3.820238230404001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342457760000000 ]- # 6 (Lu) - [ 3.820238230201580, 0.103509779650853, 0.000000000000000 ] - [ -0.103509780349146, 3.820238229798421, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342457760000000 ]- # 7 (Ga) - [ 2.857900720000000, 0.003156700000000, 0.082256270000000 ] - [ 0.003156700000000, 2.854255680000000, -0.142472050000000 ] - [ 0.025334310000000, -0.043880320000000, 3.419407450000000 ]- # 8 (Ga) - [ 2.857900720000000, 0.003156700000000, -0.082256270000000 ] - [ 0.003156700000000, 2.854255680000000, 0.142472050000000 ] - [ -0.025334310000000, 0.043880320000000, 3.419407450000000 ]- # 9 (Ga) - [ 2.852433157607874, -0.000000001388253, -0.164512549351790 ] - [ -0.000000001373937, 2.859723242392126, 0.000000005720976 ] - [ -0.050668626931645, 0.000000003902901, 3.419407450000000 ]- # 10 (Ga) - [ 2.852433157607874, -0.000000001388253, 0.164512549351790 ] - [ -0.000000001373937, 2.859723242392126, -0.000000005720976 ] - [ 0.050668626931645, -0.000000003902901, 3.419407450000000 ]- # 11 (Ga) - [ 2.857900722392126, -0.003156698611836, -0.082256279351790 ] - [ -0.003156698625974, 2.854255677607874, -0.142472044279024 ] - [ -0.025334316931645, -0.043880316097099, 3.419407450000000 ]- # 12 (Ga) - [ 2.857900722392126, -0.003156698611836, 0.082256279351790 ] - [ -0.003156698625974, 2.854255677607874, 0.142472044279024 ] - [ 0.025334316931645, 0.043880316097099, 3.419407450000000 ]- # 13 (O) - [ -2.274962320000000, -0.021608520000000, 0.096316120000000 ] - [ -0.021608520000000, -2.250010940000000, -0.166824410000000 ] - [ 0.067069130000000, -0.116167150000000, -2.358444720000000 ]- # 14 (O) - [ -2.177113340000000, 0.002053140000000, 0.088335270000000 ] - [ 0.002053140000000, -2.179484100000000, -0.153001180000000 ] - [ 0.053982070000000, -0.093499690000000, -2.467325000000000 ]- # 15 (O) - [ -2.177113340000000, 0.002053140000000, -0.088335270000000 ] - [ 0.002053140000000, -2.179484100000000, 0.153001180000000 ] - [ -0.053982070000000, 0.093499690000000, -2.467325000000000 ]- # 16 (O) - [ -2.274962320000000, -0.021608520000000, -0.096316120000000 ] - [ -0.021608520000000, -2.250010940000000, 0.166824410000000 ] - [ -0.067069130000000, 0.116167150000000, -2.358444720000000 ]- # 17 (O) - [ -2.214575750000000, 0.005250400000000, 0.000000000000000 ] - [ -0.005250390000000, -2.214575750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937164270000000 ]- # 18 (O) - [ -2.204851870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.204851870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.004085260000000 ]- # 19 (O) - [ -2.204851870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.204851870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.004085260000000 ]- # 20 (O) - [ -2.214575745669916, -0.005250392500074, 0.000000000000000 ] - [ 0.005250397499926, -2.214575754330084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937164270000000 ]- # 21 (O) - [ -2.237535257741816, -0.000000004420742, -0.192632236706469 ] - [ -0.000000004518737, -2.287438002258184, -0.000000001524813 ] - [ -0.134138268211467, 0.000000004478575, -2.358444720000000 ]- # 22 (O) - [ -2.180669481397526, -0.000000000811518, -0.176670543391034 ] - [ -0.000000000802206, -2.175927958602474, 0.000000002303308 ] - [ -0.107964141968056, 0.000000000925125, -2.467325000000000 ]- # 23 (O) - [ -2.274962312258184, 0.021608524421351, -0.096316116706469 ] - [ 0.021608524518128, -2.250010947741816, -0.166824411524813 ] - [ -0.067069138211467, -0.116167145521425, -2.358444720000000 ]- # 24 (O) - [ -2.180669481397526, -0.000000000811518, 0.176670543391034 ] - [ -0.000000000802206, -2.175927958602474, -0.000000002303308 ] - [ 0.107964141968056, -0.000000000925125, -2.467325000000000 ]- # 25 (O) - [ -2.237535257741816, -0.000000004420742, 0.192632236706469 ] - [ -0.000000004518737, -2.287438002258184, 0.000000001524813 ] - [ 0.134138268211467, -0.000000004478575, -2.358444720000000 ]- # 26 (O) - [ -2.177113338602474, -0.002053139188540, -0.088335273391034 ] - [ -0.002053139197736, -2.179484101397526, -0.153001177696692 ] - [ -0.053982071968056, -0.093499689074875, -2.467325000000000 ]- # 27 (O) - [ -2.214575745649380, 0.005250392500074, 0.000000000000000 ] - [ -0.005250397499926, -2.214575754350619, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937164270000000 ]- # 28 (O) - [ -2.214575754340352, -0.005250392482290, 0.000000000000000 ] - [ 0.005250397517710, -2.214575745659648, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937164270000000 ]- # 29 (O) - 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