# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9686742-4664-45cc-8ffc-dac91a902f9c/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 CsAsOF4 / P2_1/c (14) / materials id 562403](https://mdr.nims.go.jp/datasets/cbae5402-6f7f-4f18-b948-8626af17f14d) ## 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: - [ 5.206924050000000, 0.000000000000000, -0.049158590000000 ] # a - [ 0.000000000000000, 6.461778920000000, 0.000000000000000 ] # b - [ -1.587505410000000, 0.000000000000000, 14.082051220000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.099326790000000, 0.876845010000000, 0.154777540000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.099326790000000, 0.623154990000000, 0.654777540000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.900673210000000, 0.376845010000000, 0.345222460000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.900673210000000, 0.123154990000000, 0.845222460000000 ] mass: 132.905452 - symbol: As # 5 coordinates: [ 0.529452350000000, 0.891127170000000, 0.421318650000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.470547650000000, 0.391127170000000, 0.078681350000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.470547650000000, 0.108872830000000, 0.578681350000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.529452350000000, 0.608872830000000, 0.921318650000000 ] mass: 74.921600 - symbol: O # 9 coordinates: [ 0.298525010000000, 0.909569310000000, 0.506390840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.701474990000000, 0.409569310000000, 0.993609160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.298525010000000, 0.590430690000000, 0.006390840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.701474990000000, 0.090430690000000, 0.493609160000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.296576780000000, 0.316989490000000, 0.517602260000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.653280970000000, 0.301040090000000, 0.646749950000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.346719030000000, 0.698959910000000, 0.353250050000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.362555890000000, 0.422219800000000, 0.841861380000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.637444110000000, 0.922219800000000, 0.658138620000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.766603560000000, 0.886971230000000, 0.341179660000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.766603560000000, 0.613028770000000, 0.841179660000000 ] mass: 18.998403 - 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symbol: As # 7 coordinates: [ 0.470547650000000, 0.108872830000000, 0.578681350000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.529452350000000, 0.608872830000000, 0.921318650000000 ] mass: 74.921600 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.298525010000000, 0.909569310000000, 0.506390840000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.701474990000000, 0.409569310000000, 0.993609160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.298525010000000, 0.590430690000000, 0.006390840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.701474990000000, 0.090430690000000, 0.493609160000000 ] mass: 15.999400 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.296576780000000, 0.316989490000000, 0.517602260000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.653280970000000, 0.301040090000000, 0.646749950000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.346719030000000, 0.698959910000000, 0.353250050000000 ] mass: 18.998403 reduced_to: 15 - 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symbol: F # 25 coordinates: [ 0.362555890000000, 0.077780200000000, 0.341861380000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.296576780000000, 0.183010510000000, 0.017602260000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.233396440000000, 0.386971230000000, 0.158820340000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.653280970000000, 0.198959910000000, 0.146749950000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 10.413848099999999, 0.000000000000000, -0.098317180000000 ] # a - [ 0.000000000000000, 12.923557840000001, 0.000000000000000 ] # b - [ -1.587505410000000, 0.000000000000000, 14.082051220000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.049663395000000, 0.438422505000000, 0.154777540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.549663395000000, 0.438422505000000, 0.154777540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.049663395000000, 0.938422505000000, 0.154777540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.549663395000000, 0.938422505000000, 0.154777540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.049663395000000, 0.311577495000000, 0.654777540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.549663395000000, 0.311577495000000, 0.654777540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.049663395000000, 0.811577495000000, 0.654777540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.549663395000000, 0.811577495000000, 0.654777540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.450336605000000, 0.188422505000000, 0.345222460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.950336605000000, 0.188422505000000, 0.345222460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.450336605000000, 0.688422505000000, 0.345222460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.950336605000000, 0.688422505000000, 0.345222460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.450336605000000, 0.061577495000000, 0.845222460000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.950336605000000, 0.061577495000000, 0.845222460000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.450336605000000, 0.561577495000000, 0.845222460000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.950336605000000, 0.561577495000000, 0.845222460000000 ] mass: 132.905452 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.264726175000000, 0.445563585000000, 0.421318650000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.764726175000000, 0.445563585000000, 0.421318650000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.264726175000000, 0.945563585000000, 0.421318650000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.764726175000000, 0.945563585000000, 0.421318650000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.235273825000000, 0.195563585000000, 0.078681350000000 ] mass: 74.921600 reduced_to: 21 - 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symbol: F # 94 coordinates: [ 0.818722055000000, 0.288890100000000, 0.158138620000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.318722055000000, 0.788890100000000, 0.158138620000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.818722055000000, 0.788890100000000, 0.158138620000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.181277945000000, 0.038890100000000, 0.341861380000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.681277945000000, 0.038890100000000, 0.341861380000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.181277945000000, 0.538890100000000, 0.341861380000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.681277945000000, 0.538890100000000, 0.341861380000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.148288390000000, 0.091505255000000, 0.017602260000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.648288390000000, 0.091505255000000, 0.017602260000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.148288390000000, 0.591505255000000, 0.017602260000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.648288390000000, 0.591505255000000, 0.017602260000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.116698220000000, 0.193485615000000, 0.158820340000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.616698220000000, 0.193485615000000, 0.158820340000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.116698220000000, 0.693485615000000, 0.158820340000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.616698220000000, 0.693485615000000, 0.158820340000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.326640485000000, 0.099479955000000, 0.146749950000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.826640485000000, 0.099479955000000, 0.146749950000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.326640485000000, 0.599479955000000, 0.146749950000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.826640485000000, 0.599479955000000, 0.146749950000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.333442770000000, -0.004273040000000, 0.006581850000000 ] - [ 0.032100310000000, 1.405114300000000, 0.096734300000000 ] - [ 0.053763840000000, 0.067688140000000, 1.418605360000000 ]- # 2 (Cs) - [ 1.333442770000000, 0.004273040000000, 0.006581850000000 ] - [ -0.032100310000000, 1.405114300000000, -0.096734300000000 ] - [ 0.053763840000000, -0.067688140000000, 1.418605360000000 ]- # 3 (Cs) - [ 1.333442770000000, 0.004273040000000, 0.006581850000000 ] - [ -0.032100310000000, 1.405114300000000, -0.096734300000000 ] - [ 0.053763840000000, -0.067688140000000, 1.418605360000000 ]- # 4 (Cs) - [ 1.333442770000000, -0.004273040000000, 0.006581850000000 ] - [ 0.032100310000000, 1.405114300000000, 0.096734300000000 ] - [ 0.053763840000000, 0.067688140000000, 1.418605360000000 ]- # 5 (As) - [ 3.399521630000001, -0.330735460000000, 0.012523510000000 ] - [ -0.227653010000000, 3.708135820000000, 0.190868870000000 ] - [ -0.107601210000000, 0.285696410000000, 4.014185730000000 ]- # 6 (As) - [ 3.399521630000001, 0.330735460000000, 0.012523510000000 ] - [ 0.227653010000000, 3.708135820000000, -0.190868870000000 ] - [ -0.107601210000000, -0.285696410000000, 4.014185730000000 ]- # 7 (As) - [ 3.399521630000001, -0.330735460000000, 0.012523510000000 ] - [ -0.227653010000000, 3.708135820000000, 0.190868870000000 ] - [ -0.107601210000000, 0.285696410000000, 4.014185730000000 ]- # 8 (As) - [ 3.399521630000001, 0.330735460000000, 0.012523510000000 ] - [ 0.227653010000000, 3.708135820000000, -0.190868870000000 ] - [ -0.107601210000000, -0.285696410000000, 4.014185730000000 ]- # 9 (O) - [ -1.176393740000000, -0.120095900000000, 0.230174830000000 ] - [ -0.132341530000000, -1.150799590000000, -0.228312000000000 ] - [ 0.268653700000000, -0.256479850000000, -1.426946390000000 ]- # 10 (O) - [ -1.176393740000000, 0.120095900000000, 0.230174830000000 ] - [ 0.132341530000000, -1.150799590000000, 0.228312000000000 ] - [ 0.268653700000000, 0.256479850000000, -1.426946390000000 ]- # 11 (O) - [ -1.176393740000000, 0.120095900000000, 0.230174830000000 ] - [ 0.132341530000000, -1.150799590000000, 0.228312000000000 ] - [ 0.268653700000000, 0.256479850000000, -1.426946390000000 ]- # 12 (O) - [ -1.176393740000000, -0.120095900000000, 0.230174830000000 ] - [ -0.132341530000000, -1.150799590000000, -0.228312000000000 ] - [ 0.268653700000000, -0.256479850000000, -1.426946390000000 ]- # 13 (F) - [ -0.857584360000000, 0.424478200000000, -0.185254090000000 ] - [ 0.411359250000000, -1.223090390000000, 0.214054870000000 ] - [ -0.095929480000000, 0.069972730000000, -0.815336000000000 ]- # 14 (F) - [ -0.833503070000000, -0.233688810000000, -0.232955340000000 ] - [ -0.244412330000000, -1.038804930000000, -0.304416250000000 ] - [ -0.223709080000000, -0.332279010000000, -0.991338250000000 ]- # 15 (F) - [ -0.833503070000000, -0.233688810000000, -0.232955340000000 ] - [ -0.244412330000000, -1.038804930000000, -0.304416250000000 ] - 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[ -0.223709080000000, 0.332279010000000, -0.991338250000000 ]- # 21 (F) - [ -0.857584360000000, -0.424478200000000, -0.185254090000000 ] - [ -0.411359250000000, -1.223090390000000, -0.214054870000000 ] - [ -0.095929480000000, -0.069972730000000, -0.815336000000000 ]- # 22 (F) - [ -0.857584360000000, 0.424478200000000, -0.185254090000000 ] - [ 0.411359250000000, -1.223090390000000, 0.214054870000000 ] - [ -0.095929480000000, 0.069972730000000, -0.815336000000000 ]- # 23 (F) - [ -1.042323330000000, 0.041558820000000, 0.406043080000000 ] - [ 0.017809260000000, -0.769687720000000, -0.053058880000000 ] - [ 0.397683280000000, -0.064319980000000, -1.012521160000000 ]- # 24 (F) - [ -0.823159890000000, -0.197937720000000, -0.237113830000000 ] - [ -0.187474580000000, -0.930867480000000, -0.228617940000000 ] - [ -0.292861070000000, -0.334777590000000, -1.186649280000000 ]- # 25 (F) - [ -0.823159890000000, 0.197937720000000, -0.237113830000000 ] - [ 0.187474580000000, -0.930867480000000, 0.228617940000000 ] - 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