# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72946845-21c1-4b95-8b37-cf3b37b2e6a5/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 As2O5 / P4_12_12 (92) / materials id 555434](https://mdr.nims.go.jp/datasets/08460e0b-042a-4460-835b-a0459b9e48b2) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.637799149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.637799149999999, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.557252670000000, 0.557252670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.845172380000000, 0.734514100000000, 0.769895800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.765485900000000, 0.345172380000000, 0.019895800000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.745553890000000, 0.523430950000000, 0.426916090000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.265485900000000, 0.154827620000000, 0.730104200000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.234514100000000, 0.654827620000000, 0.519895800000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.754446110000000, 0.023430950000000, 0.823083910000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.023430950000000, 0.754446110000000, 0.176916090000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.254446110000000, 0.476569050000000, 0.926916090000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.115770230661129, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 25 coordinates: [ 0.234514100000000, 0.654827620000000, 0.519895800000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.754446110000000, 0.023430950000000, 0.823083910000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.023430950000000, 0.754446110000000, 0.176916090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.254446110000000, 0.476569050000000, 0.926916090000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.637799149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.637799149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.271646799999999 ] # c points: - symbol: As # 1 coordinates: [ 0.097677990000000, 0.097677990000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.097677990000000, 0.097677990000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.715745840000000, 0.715745840000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - 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symbol: O # 31 coordinates: [ 0.245553890000000, 0.976569050000000, 0.161541955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.245553890000000, 0.976569050000000, 0.661541955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.345172380000000, 0.765485900000000, 0.490052100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.345172380000000, 0.765485900000000, 0.990052100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.654827620000000, 0.234514100000000, 0.240052100000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.654827620000000, 0.234514100000000, 0.740052100000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.976569050000000, 0.245553890000000, 0.338458045000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.976569050000000, 0.245553890000000, 0.838458045000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.557252670000000, 0.557252670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.557252670000000, 0.557252670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.845172380000000, 0.734514100000000, 0.384947900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.845172380000000, 0.734514100000000, 0.884947900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.765485900000000, 0.345172380000000, 0.009947900000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.765485900000000, 0.345172380000000, 0.509947900000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.745553890000000, 0.523430950000000, 0.213458045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.745553890000000, 0.523430950000000, 0.713458045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.265485900000000, 0.154827620000000, 0.365052100000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.265485900000000, 0.154827620000000, 0.865052100000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.234514100000000, 0.654827620000000, 0.259947900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.234514100000000, 0.654827620000000, 0.759947900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.754446110000000, 0.023430950000000, 0.411541955000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.754446110000000, 0.023430950000000, 0.911541955000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.023430950000000, 0.754446110000000, 0.088458045000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.023430950000000, 0.754446110000000, 0.588458045000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.254446110000000, 0.476569050000000, 0.463458045000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.254446110000000, 0.476569050000000, 0.963458045000000 ] mass: 15.999400 reduced_to: 55born_effective_charge:- # 1 (As) - [ 4.676622750000000, 0.399988830000000, -0.857508650000000 ] - [ 0.399988830000000, 4.676622750000000, 0.857508650000000 ] - [ 0.487169320000000, -0.487169320000000, 5.440792630000000 ]- # 2 (As) - [ 3.953321250000000, 1.243463820000000, -0.244319880000000 ] - [ 1.243463820000000, 3.953321250000000, 0.244319880000000 ] - [ -0.092623090000000, 0.092623090000000, 3.964971200000000 ]- # 3 (As) - [ 3.953321250000000, 1.243463820000000, 0.244319880000000 ] - [ 1.243463820000000, 3.953321250000000, -0.244319880000000 ] - [ 0.092623090000000, -0.092623090000000, 3.964971200000000 ]- # 4 (As) - [ 3.953321250000000, -1.243463820000000, -0.244319880000000 ] - [ -1.243463820000000, 3.953321250000000, -0.244319880000000 ] - [ -0.092623090000000, -0.092623090000000, 3.964971200000000 ]- # 5 (As) - [ 4.676622750000000, -0.399988830000000, 0.857508650000000 ] - [ -0.399988830000000, 4.676622750000000, 0.857508650000000 ] - [ -0.487169320000000, -0.487169320000000, 5.440792630000000 ]- # 6 (As) - [ 4.676622750000000, 0.399988830000000, 0.857508650000000 ] - [ 0.399988830000000, 4.676622750000000, -0.857508650000000 ] - [ -0.487169320000000, 0.487169320000000, 5.440792630000000 ]- # 7 (As) - [ 3.953321250000000, -1.243463820000000, 0.244319880000000 ] - [ -1.243463820000000, 3.953321250000000, 0.244319880000000 ] - [ 0.092623090000000, 0.092623090000000, 3.964971200000000 ]- # 8 (As) - [ 4.676622750000000, -0.399988830000000, -0.857508650000000 ] - [ -0.399988830000000, 4.676622750000000, -0.857508650000000 ] - [ 0.487169320000000, 0.487169320000000, 5.440792630000000 ]- # 9 (O) - [ -2.568596340000000, -0.542514760000000, -0.589429120000000 ] - [ -0.475202020000000, -1.316211570000000, -0.282397230000000 ] - [ -0.610036140000000, -0.210295410000000, -1.387957630000000 ]- # 10 (O) - [ -2.568596340000000, -0.542514760000000, 0.589429120000000 ] - [ -0.475202020000000, -1.316211570000000, 0.282397230000000 ] - [ 0.610036140000000, 0.210295410000000, -1.387957630000000 ]- # 11 (O) - [ -1.641799350000000, -0.744921980000000, 0.750894690000000 ] - [ -0.699158540000000, -1.566838880000000, 0.774498130000000 ] - [ 0.751947460000000, 0.746320540000000, -2.208428480000000 ]- # 12 (O) - [ -1.536497860000000, -0.229047470000000, 0.530023140000000 ] - [ -0.229047470000000, -1.536497860000000, 0.530023140000000 ] - [ 0.545427130000000, 0.545427120000000, -2.212991610000000 ]- # 13 (O) - [ -1.536497860000000, 0.229047470000000, 0.530023140000000 ] - [ 0.229047470000000, -1.536497860000000, -0.530023140000000 ] - [ 0.545427120000000, -0.545427130000000, -2.212991610000000 ]- # 14 (O) - [ -1.566838880000000, -0.699158540000000, 0.774498130000000 ] - [ -0.744921980000000, -1.641799350000000, 0.750894690000000 ] - [ 0.746320540000000, 0.751947460000000, -2.208428480000000 ]- # 15 (O) - [ -1.536497860000000, -0.229047470000000, -0.530023140000000 ] - [ -0.229047470000000, -1.536497860000000, -0.530023140000000 ] - [ -0.545427130000000, -0.545427120000000, -2.212991610000000 ]- # 16 (O) - [ -1.316211570000000, 0.475202020000000, 0.282397230000000 ] - [ 0.542514760000000, -2.568596340000000, -0.589429120000000 ] - [ 0.210295410000000, -0.610036140000000, -1.387957630000000 ]- # 17 (O) - [ -1.566838880000000, 0.699158540000000, 0.774498130000000 ] - [ 0.744921980000000, -1.641799350000000, -0.750894690000000 ] - [ 0.746320540000000, -0.751947460000000, -2.208428480000000 ]- # 18 (O) - [ -1.566838880000000, 0.699158540000000, -0.774498130000000 ] - [ 0.744921980000000, -1.641799350000000, 0.750894690000000 ] - [ -0.746320540000000, 0.751947460000000, -2.208428480000000 ]- # 19 (O) - [ -2.568596340000000, 0.542514760000000, 0.589429120000000 ] - [ 0.475202020000000, -1.316211570000000, -0.282397230000000 ] - [ 0.610036140000000, -0.210295410000000, -1.387957630000000 ]- # 20 (O) - [ -1.536497860000000, 0.229047470000000, -0.530023140000000 ] - [ 0.229047470000000, -1.536497860000000, 0.530023140000000 ] - [ -0.545427120000000, 0.545427130000000, -2.212991610000000 ]- # 21 (O) - [ -1.566838880000000, -0.699158540000000, -0.774498130000000 ] - 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