# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b060fe5-7d79-4aaf-980f-b553e72df0aa/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 SmAsO4 / P2_1/c (14) / materials id 754876](https://mdr.nims.go.jp/datasets/587083a0-0aaf-46b5-8676-d25b7128bec5) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.622515820000000, 0.000000000000000, -0.005311820000000 ] # a - [ 0.000000000000000, 7.015894930000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.612522060000000, 0.711604520000000, 0.888092150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.894021500000000, 0.346415130000000, 0.894870430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.166115390000000, 0.493606320000000, 0.744369000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.387477940000000, 0.211604520000000, 0.611907850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.833884610000000, 0.993606320000000, 0.755631000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.105978500000000, 0.846415130000000, 0.605129570000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.353580950000000, 0.605887120000000, 0.518105970000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.646419050000000, 0.394112880000000, 0.481894030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.894021500000000, 0.153584870000000, 0.394870430000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.166115390000000, 0.006393680000000, 0.244369000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.612522060000000, 0.788395480000000, 0.388092150000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.833884610000000, 0.506393680000000, 0.255631000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.105978500000000, 0.653584870000000, 0.105129570000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.387477940000000, 0.288395480000000, 0.111907850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.353580950000000, 0.894112880000000, 0.018105970000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.151088878347429, 0.000000000000000, 0.110788219839089 ] # a* - [ 0.000000000000000, 0.142533491447256, 0.000000000000000 ] # b* - [ 0.000121936371427, 0.000000000000000, 0.152024268293605 ] # c*unit_cell: lattice: - [ 6.622515820000000, 0.000000000000000, -0.005311820000000 ] # a - [ 0.000000000000000, 7.015894930000000, 0.000000000000000 ] # b - [ -4.826181680000000, 0.000000000000000, 6.581768150000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.187482270000000, 0.149672630000000, 0.780507360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.812517730000000, 0.649672630000000, 0.719492640000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.187482270000000, 0.350327370000000, 0.280507360000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.812517730000000, 0.850327370000000, 0.219492640000000 ] mass: 150.360000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.689470530000000, 0.161429330000000, 0.801856990000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.310529470000000, 0.661429330000000, 0.698143010000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.689470530000000, 0.338570670000000, 0.301856990000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.310529470000000, 0.838570670000000, 0.198143010000000 ] mass: 74.921600 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.646419050000000, 0.105887120000000, 0.981894030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.612522060000000, 0.711604520000000, 0.888092150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.894021500000000, 0.346415130000000, 0.894870430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.166115390000000, 0.493606320000000, 0.744369000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.387477940000000, 0.211604520000000, 0.611907850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.833884610000000, 0.993606320000000, 0.755631000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.105978500000000, 0.846415130000000, 0.605129570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.353580950000000, 0.605887120000000, 0.518105970000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.646419050000000, 0.394112880000000, 0.481894030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.894021500000000, 0.153584870000000, 0.394870430000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.166115390000000, 0.006393680000000, 0.244369000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.612522060000000, 0.788395480000000, 0.388092150000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.833884610000000, 0.506393680000000, 0.255631000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.105978500000000, 0.653584870000000, 0.105129570000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.387477940000000, 0.288395480000000, 0.111907850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.353580950000000, 0.894112880000000, 0.018105970000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 13.245031640000001, 0.000000000000000, -0.010623640000000 ] # a - [ 0.000000000000000, 14.031789860000000, 0.000000000000000 ] # b - [ -4.826181680000000, 0.000000000000000, 6.581768150000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.093741135000000, 0.074836315000000, 0.780507360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.593741135000000, 0.074836315000000, 0.780507360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.093741135000000, 0.574836315000000, 0.780507360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.593741135000000, 0.574836315000000, 0.780507360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.406258865000000, 0.324836315000000, 0.719492640000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.906258865000000, 0.324836315000000, 0.719492640000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.406258865000000, 0.824836315000000, 0.719492640000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.906258865000000, 0.824836315000000, 0.719492640000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.093741135000000, 0.175163685000000, 0.280507360000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.593741135000000, 0.175163685000000, 0.280507360000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.093741135000000, 0.675163685000000, 0.280507360000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.593741135000000, 0.675163685000000, 0.280507360000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.406258865000000, 0.425163685000000, 0.219492640000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.906258865000000, 0.425163685000000, 0.219492640000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.406258865000000, 0.925163685000000, 0.219492640000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.906258865000000, 0.925163685000000, 0.219492640000000 ] mass: 150.360000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.344735265000000, 0.080714665000000, 0.801856990000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.844735265000000, 0.080714665000000, 0.801856990000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.344735265000000, 0.580714665000000, 0.801856990000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.844735265000000, 0.580714665000000, 0.801856990000000 ] mass: 74.921600 reduced_to: 17 - 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symbol: O # 39 coordinates: [ 0.306261030000000, 0.855802260000000, 0.888092150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.806261030000000, 0.855802260000000, 0.888092150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.447010750000000, 0.173207565000000, 0.894870430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.947010750000000, 0.173207565000000, 0.894870430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.447010750000000, 0.673207565000000, 0.894870430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.947010750000000, 0.673207565000000, 0.894870430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.083057695000000, 0.246803160000000, 0.744369000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.583057695000000, 0.246803160000000, 0.744369000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.083057695000000, 0.746803160000000, 0.744369000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.583057695000000, 0.746803160000000, 0.744369000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.193738970000000, 0.105802260000000, 0.611907850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.693738970000000, 0.105802260000000, 0.611907850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.193738970000000, 0.605802260000000, 0.611907850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.693738970000000, 0.605802260000000, 0.611907850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.416942305000000, 0.496803160000000, 0.755631000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.916942305000000, 0.496803160000000, 0.755631000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.416942305000000, 0.996803160000000, 0.755631000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.916942305000000, 0.996803160000000, 0.755631000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.052989250000000, 0.423207565000000, 0.605129570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.552989250000000, 0.423207565000000, 0.605129570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.052989250000000, 0.923207565000000, 0.605129570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.552989250000000, 0.923207565000000, 0.605129570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.176790475000000, 0.302943560000000, 0.518105970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.676790475000000, 0.302943560000000, 0.518105970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.176790475000000, 0.802943560000000, 0.518105970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.676790475000000, 0.802943560000000, 0.518105970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.323209525000000, 0.197056440000000, 0.481894030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.823209525000000, 0.197056440000000, 0.481894030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.323209525000000, 0.697056440000000, 0.481894030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.823209525000000, 0.697056440000000, 0.481894030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.447010750000000, 0.076792435000000, 0.394870430000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.947010750000000, 0.076792435000000, 0.394870430000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.447010750000000, 0.576792435000000, 0.394870430000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.947010750000000, 0.576792435000000, 0.394870430000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.083057695000000, 0.003196840000000, 0.244369000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.583057695000000, 0.003196840000000, 0.244369000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.083057695000000, 0.503196840000000, 0.244369000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.583057695000000, 0.503196840000000, 0.244369000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.306261030000000, 0.394197740000000, 0.388092150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.806261030000000, 0.394197740000000, 0.388092150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.306261030000000, 0.894197740000000, 0.388092150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.806261030000000, 0.894197740000000, 0.388092150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.416942305000000, 0.253196840000000, 0.255631000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.916942305000000, 0.253196840000000, 0.255631000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.416942305000000, 0.753196840000000, 0.255631000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.916942305000000, 0.753196840000000, 0.255631000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.052989250000000, 0.326792435000000, 0.105129570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.552989250000000, 0.326792435000000, 0.105129570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.052989250000000, 0.826792435000000, 0.105129570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.552989250000000, 0.826792435000000, 0.105129570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.193738970000000, 0.144197740000000, 0.111907850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.693738970000000, 0.144197740000000, 0.111907850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.193738970000000, 0.644197740000000, 0.111907850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.693738970000000, 0.644197740000000, 0.111907850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.176790475000000, 0.447056440000000, 0.018105970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.676790475000000, 0.447056440000000, 0.018105970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.176790475000000, 0.947056440000000, 0.018105970000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.676790475000000, 0.947056440000000, 0.018105970000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Sm) - [ 4.106923270000000, 0.359676910000000, -0.041127590000000 ] - [ -0.040582020000000, 4.154555680000000, -0.046032090000000 ] - [ -0.061109800000000, -0.138178530000000, 4.157809870000000 ]- # 2 (Sm) - [ 4.106923270000000, -0.359676910000000, -0.041127590000000 ] - [ 0.040582020000000, 4.154555680000000, 0.046032090000000 ] - [ -0.061109800000000, 0.138178530000000, 4.157809870000000 ]- # 3 (Sm) - [ 4.106923270000000, -0.359676910000000, -0.041127590000000 ] - [ 0.040582020000000, 4.154555680000000, 0.046032090000000 ] - [ -0.061109800000000, 0.138178530000000, 4.157809870000000 ]- # 4 (Sm) - [ 4.106923270000000, 0.359676910000000, -0.041127590000000 ] - [ -0.040582020000000, 4.154555680000000, -0.046032090000000 ] - [ -0.061109800000000, -0.138178530000000, 4.157809870000000 ]- # 5 (As) - [ 3.997465070000000, 0.112796710000000, -0.054845600000000 ] - [ 0.056708400000000, 3.385037600000000, -0.175458270000000 ] - [ -0.032506860000000, -0.110891240000000, 3.277988100000000 ]- # 6 (As) - [ 3.997465070000000, -0.112796710000000, -0.054845600000000 ] - [ -0.056708400000000, 3.385037600000001, 0.175458270000000 ] - [ -0.032506860000000, 0.110891240000000, 3.277988100000000 ]- # 7 (As) - [ 3.997465070000000, -0.112796710000000, -0.054845600000000 ] - [ -0.056708400000000, 3.385037600000001, 0.175458270000000 ] - [ -0.032506860000000, 0.110891240000000, 3.277988100000000 ]- # 8 (As) - [ 3.997465070000000, 0.112796710000000, -0.054845600000000 ] - [ 0.056708400000000, 3.385037600000001, -0.175458270000000 ] - [ -0.032506860000000, -0.110891240000000, 3.277988100000000 ]- # 9 (O) - [ -2.129726480000000, -0.220364770000000, 0.248274640000000 ] - [ -0.176855410000000, -1.567126750000000, 0.543933480000000 ] - [ 0.311812000000000, 0.413727730000000, -2.083697360000000 ]- # 10 (O) - [ -2.040149530000000, 0.002222700000000, -0.047565220000000 ] - [ -0.009595390000000, -1.296420900000000, -0.503071940000000 ] - [ -0.194830520000000, -0.527498290000000, -2.254418100000000 ]- # 11 (O) - [ -1.702254060000000, -0.401175790000000, -0.162024860000000 ] - [ -0.438157540000000, -2.253252790000000, -0.031549960000000 ] - [ -0.121070860000000, 0.040294010000000, -1.962380060000000 ]- # 12 (O) - [ -2.232258280000000, -0.252293010000000, 0.057288630000000 ] - [ -0.372455140000000, -2.422792840000000, 0.126546720000000 ] - [ 0.097706040000000, 0.264227540000000, -1.135302450000000 ]- # 13 (O) - [ -2.040149530000000, -0.002222700000000, -0.047565220000000 ] - [ 0.009595390000000, -1.296420900000000, 0.503071940000000 ] - 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