# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bfd627f-bd24-41e9-8285-570f0a536af6/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 Ca3(GeAs2)2 / P2_1/c (14) / materials id 18504](https://mdr.nims.go.jp/datasets/a4510ec2-c79b-46d5-9568-69a8ff8a9200) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.228575420000000, 0.000000000000000, 0.010109880000000 ] # a - [ 0.000000000000000, 17.733619120000000, 0.000000000000000 ] # b - [ -2.656966880000000, 0.000000000000000, 6.701203160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.744615760000000, 0.941501790000000, 0.987655410000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.255384240000000, 0.441501790000000, 0.512344590000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.255384240000000, 0.058498210000000, 0.012344590000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.744615760000000, 0.558498210000000, 0.487655410000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.263335740000000, 0.937399600000000, 0.501279210000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.736664260000000, 0.437399600000000, 0.998720790000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.736664260000000, 0.062600400000000, 0.498720790000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.263335740000000, 0.562600400000000, 0.001279210000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.782390290000000, 0.816807230000000, 0.487334210000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.217609710000000, 0.316807230000000, 0.012665790000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.217609710000000, 0.183192770000000, 0.512665790000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.782390290000000, 0.683192770000000, 0.987334210000000 ] mass: 40.078000 - symbol: Ge # 13 coordinates: [ 0.319022190000000, 0.741262490000000, 0.419968110000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.680977810000000, 0.241262490000000, 0.080031890000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.680977810000000, 0.258737510000000, 0.580031890000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.319022190000000, 0.758737510000000, 0.919968110000000 ] mass: 72.640000 - symbol: Ge # 17 coordinates: [ 0.791455500000000, 0.373892380000000, 0.468881140000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.208544500000000, 0.873892380000000, 0.031118860000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.208544500000000, 0.626107620000000, 0.531118860000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.791455500000000, 0.126107620000000, 0.968881140000000 ] mass: 72.640000 - symbol: As # 21 coordinates: [ 0.518800380000000, 0.805622120000000, 0.732447970000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.481199620000000, 0.305622120000000, 0.767552030000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.481199620000000, 0.194377880000000, 0.267552030000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.518800380000000, 0.694377880000000, 0.232447970000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.024891100000000, 0.686301860000000, 0.722582180000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.975108900000000, 0.186301860000000, 0.777417820000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.975108900000000, 0.313698140000000, 0.277417820000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.024891100000000, 0.813698140000000, 0.222582180000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.000898330000000, 0.942036700000000, 0.741661730000000 ] mass: 74.921600 - 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[ 7.228575420000000, 0.000000000000000, 0.010109880000000 ] # a - [ 0.000000000000000, 17.733619120000000, 0.000000000000000 ] # b - [ -2.656966880000000, 0.000000000000000, 6.701203160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.744615760000000, 0.941501790000000, 0.987655410000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.255384240000000, 0.441501790000000, 0.512344590000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.255384240000000, 0.058498210000000, 0.012344590000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.744615760000000, 0.558498210000000, 0.487655410000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.263335740000000, 0.937399600000000, 0.501279210000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.736664260000000, 0.437399600000000, 0.998720790000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.736664260000000, 0.062600400000000, 0.498720790000000 ] mass: 40.078000 reduced_to: 7 - 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symbol: As # 35 coordinates: [ 0.491239950000000, 0.065339780000000, 0.751023060000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.508760050000000, 0.565339780000000, 0.748976940000000 ] mass: 74.921600 reduced_to: 36supercell: lattice: - [ 14.457150840000001, 0.000000000000000, 0.020219760000000 ] # a - [ 0.000000000000000, 17.733619120000000, 0.000000000000000 ] # b - [ -5.313933760000000, 0.000000000000000, 13.402406320000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.372307880000000, 0.941501790000000, 0.493827705000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.872307880000000, 0.941501790000000, 0.493827705000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.372307880000000, 0.941501790000000, 0.993827705000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.872307880000000, 0.941501790000000, 0.993827705000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.127692120000000, 0.441501790000000, 0.256172295000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.627692120000000, 0.441501790000000, 0.256172295000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.127692120000000, 0.441501790000000, 0.756172295000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.627692120000000, 0.441501790000000, 0.756172295000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.127692120000000, 0.058498210000000, 0.006172295000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.627692120000000, 0.058498210000000, 0.006172295000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.127692120000000, 0.058498210000000, 0.506172295000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.627692120000000, 0.058498210000000, 0.506172295000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.372307880000000, 0.558498210000000, 0.243827705000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.872307880000000, 0.558498210000000, 0.243827705000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.372307880000000, 0.558498210000000, 0.743827705000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.872307880000000, 0.558498210000000, 0.743827705000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.131667870000000, 0.937399600000000, 0.250639605000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.631667870000000, 0.937399600000000, 0.250639605000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.131667870000000, 0.937399600000000, 0.750639605000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.631667870000000, 0.937399600000000, 0.750639605000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.368332130000000, 0.437399600000000, 0.499360395000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.868332130000000, 0.437399600000000, 0.499360395000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.368332130000000, 0.437399600000000, 0.999360395000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.868332130000000, 0.437399600000000, 0.999360395000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.368332130000000, 0.062600400000000, 0.249360395000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.868332130000000, 0.062600400000000, 0.249360395000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.368332130000000, 0.062600400000000, 0.749360395000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.868332130000000, 0.062600400000000, 0.749360395000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.131667870000000, 0.562600400000000, 0.000639605000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.631667870000000, 0.562600400000000, 0.000639605000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.131667870000000, 0.562600400000000, 0.500639605000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.631667870000000, 0.562600400000000, 0.500639605000000 ] mass: 40.078000 reduced_to: 29 - 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