# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ac67e7b-210d-479b-af23-911a85da83da/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 LaGaSe2O / Pca2_1 (29) / materials id 559594](https://mdr.nims.go.jp/datasets/a4211c62-56ea-4c0e-8627-e895817875d4) ## 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: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.906999000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.195143059999999, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.249369900000000, 0.998396340000000, 0.501061880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.169290700743305, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.081999858064806, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169603708790785 ] # c*unit_cell: lattice: - [ 5.906999000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.195143059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.896097480000000 ] # c points: - symbol: La # 1 coordinates: [ 0.497214130000000, 0.096182650000000, 0.754191750000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.002785870000000, 0.096182650000000, 0.254191750000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.502785870000000, 0.903817350000000, 0.254191750000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.997214130000000, 0.903817350000000, 0.754191750000000 ] mass: 138.905470 reduced_to: 4 - 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symbol: O # 108 coordinates: [ 0.875315050000000, 0.001603660000000, 0.667020626666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.374684950000000, 0.001603660000000, 0.167020626666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.874684950000000, 0.001603660000000, 0.167020626666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.374684950000000, 0.001603660000000, 0.500353960000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.874684950000000, 0.001603660000000, 0.500353960000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.374684950000000, 0.001603660000000, 0.833687293333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.874684950000000, 0.001603660000000, 0.833687293333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.124684950000000, 0.998396340000000, 0.167020626666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.624684950000000, 0.998396340000000, 0.167020626666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.124684950000000, 0.998396340000000, 0.500353960000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.624684950000000, 0.998396340000000, 0.500353960000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 119 coordinates: [ 0.124684950000000, 0.998396340000000, 0.833687293333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 120 coordinates: [ 0.624684950000000, 0.998396340000000, 0.833687293333333 ] mass: 15.999400 reduced_to: 115born_effective_charge:- # 1 (La) - [ 4.546315320000000, -0.011540860000000, 0.018204510000000 ] - [ 0.059056500000000, 4.958334400000000, -0.051375890000000 ] - [ -0.006592670000000, 0.023912690000000, 4.524064620000000 ]- # 2 (La) - [ 4.546315320000000, 0.011540860000000, -0.018204510000000 ] - [ -0.059056500000000, 4.958334400000000, -0.051375890000000 ] - [ 0.006592670000000, 0.023912690000000, 4.524064620000000 ]- # 3 (La) - [ 4.546315320000000, -0.011540860000000, -0.018204510000000 ] - [ 0.059056500000000, 4.958334400000000, 0.051375890000000 ] - [ 0.006592670000000, -0.023912690000000, 4.524064620000000 ]- # 4 (La) - [ 4.546315320000000, 0.011540860000000, 0.018204510000000 ] - [ -0.059056500000000, 4.958334400000000, 0.051375890000000 ] - [ -0.006592670000000, -0.023912690000000, 4.524064620000000 ]- # 5 (Ga) - [ 2.449331470000000, -0.338060170000000, -0.070710510000000 ] - [ 0.276817530000000, 2.449556650000000, -0.312231430000000 ] - [ 0.414702320000000, 0.332306260000000, 2.699218590000000 ]- # 6 (Ga) - [ 2.449331470000000, -0.338060170000000, 0.070710510000000 ] - [ 0.276817530000000, 2.449556650000000, 0.312231430000000 ] - [ -0.414702320000000, -0.332306260000000, 2.699218590000000 ]- # 7 (Ga) - [ 2.449331470000000, 0.338060170000000, -0.070710510000000 ] - [ -0.276817530000000, 2.449556650000000, 0.312231430000000 ] - [ 0.414702320000000, -0.332306260000000, 2.699218590000000 ]- # 8 (Ga) - [ 2.449331470000000, 0.338060170000000, 0.070710510000000 ] - [ -0.276817530000000, 2.449556650000000, -0.312231430000000 ] - [ -0.414702320000000, 0.332306260000000, 2.699218590000000 ]- # 9 (Se) - [ -1.959648710000000, -0.271272560000000, 0.032982470000000 ] - [ -0.173142430000000, -2.144285140000000, 0.183522340000000 ] - [ -0.013974040000000, 0.105015030000000, -2.005497140000000 ]- # 10 (Se) - [ -1.826562900000000, 0.506676480000000, 0.193440450000000 ] - [ 0.164793970000000, -1.544142970000000, 0.208334980000000 ] - [ 0.122871320000000, 0.420472350000000, -2.072408890000000 ]- # 11 (Se) - [ -1.959648710000000, 0.271272560000000, -0.032982470000000 ] - [ 0.173142430000000, -2.144285140000000, 0.183522340000000 ] - [ 0.013974040000000, 0.105015030000000, -2.005497140000000 ]- # 12 (Se) - [ -1.826562900000000, -0.506676480000000, -0.193440450000000 ] - [ -0.164793970000000, -1.544142970000000, 0.208334980000000 ] - [ -0.122871320000000, 0.420472350000000, -2.072408890000000 ]- # 13 (Se) - [ -1.826562900000000, -0.506676480000000, 0.193440450000000 ] - [ -0.164793970000000, -1.544142970000000, -0.208334980000000 ] - [ 0.122871320000000, -0.420472350000000, -2.072408890000000 ]- # 14 (Se) - [ -1.826562900000000, 0.506676480000000, -0.193440450000000 ] - [ 0.164793970000000, -1.544142970000000, -0.208334980000000 ] - [ -0.122871320000000, -0.420472350000000, -2.072408890000000 ]- # 15 (Se) - [ -1.959648710000000, 0.271272560000000, 0.032982470000000 ] - [ 0.173142430000000, -2.144285140000000, -0.183522340000000 ] - [ -0.013974040000000, -0.105015030000000, -2.005497140000000 ]- # 16 (Se) - [ -1.959648710000000, -0.271272560000000, -0.032982470000000 ] - [ -0.173142430000000, -2.144285140000000, -0.183522340000000 ] - [ 0.013974040000000, -0.105015030000000, -2.005497140000000 ]- # 17 (O) - [ -3.209435170000000, -0.051461420000000, 0.080551070000000 ] - [ -0.042272430000000, -3.719462950000000, 0.002791490000000 ] - [ -0.006905270000000, 0.006699670000000, -3.145377200000000 ]- # 18 (O) - [ -3.209435170000000, 0.051461420000000, 0.080551070000000 ] - [ 0.042272430000000, -3.719462950000000, -0.002791490000000 ] - [ -0.006905270000000, -0.006699670000000, -3.145377200000000 ]- # 19 (O) - 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