# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3382694-5e94-4445-826b-7f78e1071837/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 Ca2GeS4 / Pnma (62) / materials id 540773](https://mdr.nims.go.jp/datasets/ced6e9c9-8a4e-4ceb-9d3e-b2c0ad78e7e8) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.565219180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.157520190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.264272280000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.726592970000000, 0.750000000000000, 0.482684500000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.773407030000000, 0.250000000000000, 0.982684500000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.273407030000000, 0.250000000000000, 0.517315500000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.226592970000000, 0.750000000000000, 0.017315500000000 ] mass: 40.078000 - symbol: Ge # 9 coordinates: [ 0.906448990000000, 0.750000000000000, 0.907923580000000 ] mass: 72.640000 - 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[ 0.000000000000000, 0.122586273365999, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159635462077967 ] # c*unit_cell: lattice: - [ 13.565219180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.157520190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.264272280000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.726592970000000, 0.750000000000000, 0.482684500000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.773407030000000, 0.250000000000000, 0.982684500000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.273407030000000, 0.250000000000000, 0.517315500000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.226592970000000, 0.750000000000000, 0.017315500000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.906448990000000, 0.750000000000000, 0.907923580000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.593551010000000, 0.250000000000000, 0.407923580000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.093551010000000, 0.250000000000000, 0.092076420000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.406448990000000, 0.750000000000000, 0.592076420000000 ] mass: 72.640000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.058132410000000, 0.750000000000000, 0.769595260000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.441867590000000, 0.250000000000000, 0.269595260000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.941867590000000, 0.250000000000000, 0.230404740000000 ] mass: 32.065000 reduced_to: 15 - 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symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.726592970000000, 0.375000000000000, 0.241342250000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.726592970000000, 0.875000000000000, 0.241342250000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.726592970000000, 0.375000000000000, 0.741342250000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.726592970000000, 0.875000000000000, 0.741342250000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.773407030000000, 0.125000000000000, 0.491342250000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.773407030000000, 0.625000000000000, 0.491342250000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.773407030000000, 0.125000000000000, 0.991342250000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.773407030000000, 0.625000000000000, 0.991342250000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.273407030000000, 0.125000000000000, 0.258657750000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.273407030000000, 0.625000000000000, 0.258657750000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.273407030000000, 0.125000000000000, 0.758657750000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.273407030000000, 0.625000000000000, 0.758657750000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.226592970000000, 0.375000000000000, 0.008657750000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.226592970000000, 0.875000000000000, 0.008657750000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.226592970000000, 0.375000000000000, 0.508657750000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.226592970000000, 0.875000000000000, 0.508657750000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.906448990000000, 0.375000000000000, 0.453961790000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.906448990000000, 0.875000000000000, 0.453961790000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.906448990000000, 0.375000000000000, 0.953961790000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.906448990000000, 0.875000000000000, 0.953961790000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.593551010000000, 0.125000000000000, 0.203961790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.593551010000000, 0.625000000000000, 0.203961790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.593551010000000, 0.125000000000000, 0.703961790000000 ] mass: 72.640000 reduced_to: 37 - 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symbol: S # 85 coordinates: [ 0.669645620000000, 0.018265160000000, 0.129234930000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.669645620000000, 0.518265160000000, 0.129234930000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.669645620000000, 0.018265160000000, 0.629234930000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.669645620000000, 0.518265160000000, 0.629234930000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.169645620000000, 0.231734840000000, 0.120765070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.169645620000000, 0.731734840000000, 0.120765070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.169645620000000, 0.231734840000000, 0.620765070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.169645620000000, 0.731734840000000, 0.620765070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.330354380000000, 0.268265160000000, 0.370765070000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.330354380000000, 0.768265160000000, 0.370765070000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.330354380000000, 0.268265160000000, 0.870765070000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.330354380000000, 0.768265160000000, 0.870765070000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.169645620000000, 0.018265160000000, 0.120765070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.169645620000000, 0.518265160000000, 0.120765070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.169645620000000, 0.018265160000000, 0.620765070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.169645620000000, 0.518265160000000, 0.620765070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.330354380000000, 0.481734840000000, 0.370765070000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.330354380000000, 0.981734840000000, 0.370765070000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.330354380000000, 0.481734840000000, 0.870765070000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.330354380000000, 0.981734840000000, 0.870765070000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.830354380000000, 0.268265160000000, 0.379234930000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.830354380000000, 0.768265160000000, 0.379234930000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.830354380000000, 0.268265160000000, 0.879234930000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.830354380000000, 0.768265160000000, 0.879234930000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.669645620000000, 0.231734840000000, 0.129234930000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.669645620000000, 0.731734840000000, 0.129234930000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.669645620000000, 0.231734840000000, 0.629234930000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.669645620000000, 0.731734840000000, 0.629234930000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 1.847510550000000, 0.752456580000000, 0.239845040000000 ] - [ 0.567834440000000, 2.412236990000000, 0.446396320000000 ] - [ -0.075749520000000, -0.053666550000000, 2.638441770000000 ]- # 2 (Ca) - [ 1.847510550000000, 0.752456580000000, -0.239845040000000 ] - [ 0.567834440000000, 2.412236990000000, -0.446396320000000 ] - [ 0.075749520000000, 0.053666550000000, 2.638441770000000 ]- # 3 (Ca) - [ 1.847510550000000, -0.752456580000000, 0.239845040000000 ] - [ -0.567834440000000, 2.412236990000000, -0.446396320000000 ] - [ -0.075749520000000, 0.053666550000000, 2.638441770000000 ]- # 4 (Ca) - [ 1.847510550000000, -0.752456580000000, -0.239845040000000 ] - [ -0.567834440000000, 2.412236990000000, 0.446396320000000 ] - [ 0.075749520000000, -0.053666550000000, 2.638441770000000 ]- # 5 (Ca) - [ 2.877790310000000, 0.000000000000000, 0.104642020000000 ] - [ 0.000000000000000, 2.524833560000000, 0.000000000000000 ] - [ -0.178508210000000, 0.000000000000000, 2.174495630000000 ]- # 6 (Ca) - [ 2.877790310000000, 0.000000000000000, -0.104642020000000 ] - [ 0.000000000000000, 2.524833560000000, 0.000000000000000 ] - [ 0.178508210000000, 0.000000000000000, 2.174495630000000 ]- # 7 (Ca) - [ 2.877790310000000, 0.000000000000000, 0.104642020000000 ] - [ 0.000000000000000, 2.524833560000000, 0.000000000000000 ] - [ -0.178508210000000, 0.000000000000000, 2.174495630000000 ]- # 8 (Ca) - [ 2.877790310000000, 0.000000000000000, -0.104642020000000 ] - [ 0.000000000000000, 2.524833560000000, 0.000000000000000 ] - [ 0.178508210000000, 0.000000000000000, 2.174495630000000 ]- # 9 (Ge) - [ 2.364584920000000, 0.000000000000000, -0.002000480000000 ] - [ 0.000000000000000, 2.476589820000000, 0.000000000000000 ] - [ -0.007890510000000, 0.000000000000000, 3.246989010000000 ]- # 10 (Ge) - [ 2.364584920000000, 0.000000000000000, 0.002000480000000 ] - [ 0.000000000000000, 2.476589820000000, 0.000000000000000 ] - [ 0.007890510000000, 0.000000000000000, 3.246989010000000 ]- # 11 (Ge) - [ 2.364584920000000, 0.000000000000000, -0.002000480000000 ] - [ 0.000000000000000, 2.476589820000000, 0.000000000000000 ] - [ -0.007890510000000, 0.000000000000000, 3.246989010000000 ]- # 12 (Ge) - [ 2.364584920000000, 0.000000000000000, 0.002000480000000 ] - [ 0.000000000000000, 2.476589820000000, 0.000000000000000 ] - [ 0.007890510000000, 0.000000000000000, 3.246989010000000 ]- # 13 (S) - [ -2.390850190000000, 0.000000000000000, 0.109037010000000 ] - [ 0.000000000000000, -1.463975200000000, 0.000000000000000 ] - [ -0.040853460000000, 0.000000000000000, -1.810327690000000 ]- # 14 (S) - [ -2.390850190000000, 0.000000000000000, -0.109037010000000 ] - [ 0.000000000000000, -1.463975200000000, 0.000000000000000 ] - [ 0.040853460000000, 0.000000000000000, -1.810327690000000 ]- # 15 (S) - [ -2.390850190000000, 0.000000000000000, 0.109037010000000 ] - [ 0.000000000000000, -1.463975200000000, 0.000000000000000 ] - [ -0.040853460000000, 0.000000000000000, -1.810327690000000 ]- # 16 (S) - [ -2.390850190000000, 0.000000000000000, -0.109037010000000 ] - [ 0.000000000000000, -1.463975200000000, 0.000000000000000 ] - [ 0.040853460000000, 0.000000000000000, -1.810327690000000 ]- # 17 (S) - [ -1.447883840000000, 0.000000000000000, -0.068214870000000 ] - [ 0.000000000000000, -1.390168590000000, 0.000000000000000 ] - [ -0.062555040000000, 0.000000000000000, -2.827555430000000 ]- # 18 (S) - [ -1.447883840000000, 0.000000000000000, 0.068214870000000 ] - [ 0.000000000000000, -1.390168590000000, 0.000000000000000 ] - [ 0.062555040000000, 0.000000000000000, -2.827555430000000 ]- # 19 (S) - [ -1.447883840000000, 0.000000000000000, -0.068214870000000 ] - [ 0.000000000000000, -1.390168590000000, 0.000000000000000 ] - [ -0.062555040000000, 0.000000000000000, -2.827555430000000 ]- # 20 (S) - [ -1.447883840000000, 0.000000000000000, 0.068214870000000 ] - [ 0.000000000000000, -1.390168590000000, 0.000000000000000 ] - [ 0.062555040000000, 0.000000000000000, -2.827555430000000 ]- # 21 (S) - [ -1.625575870000000, 0.284813710000000, -0.036155680000000 ] - [ 0.295744640000000, -2.279758290000000, 0.008209220000000 ] - [ 0.023607810000000, -0.030452300000000, -1.711021650000000 ]- # 22 (S) - [ -1.625575870000000, 0.284813710000000, 0.036155680000000 ] - [ 0.295744640000000, -2.279758290000000, -0.008209220000000 ] - [ -0.023607810000000, 0.030452300000000, -1.711021650000000 ]- # 23 (S) - [ -1.625575870000000, -0.284813710000000, -0.036155680000000 ] - [ -0.295744640000000, -2.279758290000000, -0.008209220000000 ] - [ 0.023607810000000, 0.030452300000000, -1.711021650000000 ]- # 24 (S) - [ -1.625575870000000, -0.284813710000000, 0.036155680000000 ] - [ -0.295744640000000, -2.279758290000000, 0.008209220000000 ] - [ -0.023607810000000, -0.030452300000000, -1.711021650000000 ]- # 25 (S) - [ -1.625575870000000, 0.284813710000000, -0.036155680000000 ] - [ 0.295744640000000, -2.279758290000000, 0.008209220000000 ] - [ 0.023607810000000, -0.030452300000000, -1.711021650000000 ]- # 26 (S) - 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