# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcf9ea50-09c4-43d7-973b-f3e4351be1a7/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 Rb3Sm(PS4)2 / P2_1 (4) / materials id 17894](https://mdr.nims.go.jp/datasets/eff0bac6-a12c-4bae-b073-b7a18662850b) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.684886320000000, 0.000000000000000, 0.040060320000000 ] # a - [ 0.000000000000000, 6.753609870000000, 0.000000000000000 ] # b - 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[ -0.402816050000000, -2.159364080000000, -0.426241290000000 ] - [ 0.075979410000000, -0.442787480000000, -1.216483890000000 ]- # 6 (S) - [ -1.011811070000000, 0.218277220000000, 0.139195460000000 ] - [ 0.402816050000000, -2.159364080000000, 0.426241290000000 ] - [ 0.075979410000000, 0.442787480000000, -1.216483890000000 ]- # 7 (S) - [ -1.642561610000000, -0.037651810000000, -0.458145930000000 ] - [ -0.117737270000000, -0.983603090000000, -0.202954220000000 ] - [ -0.252726530000000, -0.120399240000000, -1.467034940000000 ]- # 8 (S) - [ -1.642561610000000, 0.037651810000000, -0.458145930000000 ] - [ 0.117737270000000, -0.983603090000000, 0.202954220000000 ] - [ -0.252726530000000, 0.120399240000000, -1.467034940000000 ]- # 9 (S) - [ -0.881793480000000, -0.435392290000000, 0.009654530000000 ] - [ -0.576526110000000, -2.624221340000000, -0.499168580000000 ] - [ -0.143060150000000, -0.485464270000000, -1.177532500000000 ]- # 10 (S) - [ -1.236479700000000, -0.344542480000000, 0.010884000000000 ] - [ -0.520012920000000, -1.458216980000000, -0.230480440000000 ] - [ -0.001500290000000, -0.241182740000000, -1.450549800000000 ]- # 11 (S) - [ -0.881793480000000, 0.435392290000000, 0.009654530000000 ] - [ 0.576526110000000, -2.624221340000000, 0.499168580000000 ] - [ -0.143060150000000, 0.485464270000000, -1.177532500000000 ]- # 12 (S) - [ -1.236479700000000, 0.344542480000000, 0.010884000000000 ] - [ 0.520012920000000, -1.458216980000000, 0.230480440000000 ] - [ -0.001500290000000, 0.241182740000000, -1.450549800000000 ]- # 13 (S) - [ -1.770131960000000, -0.000123160000000, 0.126265530000000 ] - [ 0.032875090000000, -0.925856630000000, 0.024658470000000 ] - [ 0.172117890000000, 0.013727160000000, -1.645989540000000 ]- # 14 (S) - [ -1.770131960000000, 0.000123160000000, 0.126265530000000 ] - [ -0.032875090000000, -0.925856630000000, -0.024658470000000 ] - [ 0.172117890000000, -0.013727160000000, -1.645989540000000 ]- # 15 (S) - [ -1.357194760000000, -0.156356180000000, -0.367890300000000 ] - [ -0.089286990000000, -1.864034100000000, 0.576632090000000 ] - [ -0.350688400000000, 0.407779400000000, -1.317513270000000 ]- # 16 (S) - [ -1.357194760000000, 0.156356180000000, -0.367890300000000 ] - [ 0.089286990000000, -1.864034100000000, -0.576632090000000 ] - [ -0.350688400000000, -0.407779400000000, -1.317513270000000 ]- # 17 (S) - [ -2.303270190000000, -0.060725980000000, -0.889646990000000 ] - [ -0.033534360000000, -0.848551130000000, -0.027715750000000 ] - [ -0.886186160000000, -0.019835560000000, -1.468277660000000 ]- # 18 (S) - [ -2.303270190000000, 0.060725980000000, -0.889646990000000 ] - [ 0.033534360000000, -0.848551130000000, 0.027715750000000 ] - [ -0.886186160000000, 0.019835560000000, -1.468277660000000 ]- # 19 (S) - [ -1.431789920000000, 0.116047860000000, -0.373360120000000 ] - [ 0.142323990000000, -1.831603200000000, -0.501236620000000 ] - [ -0.387764080000000, -0.376590630000000, -1.321882740000000 ]- # 20 (S) - [ -1.431789920000000, -0.116047860000000, -0.373360120000000 ] - [ -0.142323990000000, -1.831603200000000, 0.501236620000000 ] - [ -0.387764080000000, 0.376590630000000, -1.321882740000000 ]- # 21 (Rb) - [ 1.601556450000000, -0.001249070000000, -0.265852390000000 ] - [ 0.017193820000000, 1.255572780000000, 0.007817140000000 ] - [ -0.238440690000000, 0.002919510000000, 1.085441390000000 ]- # 22 (Rb) - [ 1.601556450000000, 0.001249070000000, -0.265852390000000 ] - [ -0.017193820000000, 1.255572780000000, -0.007817140000000 ] - [ -0.238440690000000, -0.002919510000000, 1.085441390000000 ]- # 23 (Rb) - [ 1.199071740000000, -0.024371490000000, 0.126520870000000 ] - [ -0.003062300000000, 1.395714620000000, 0.000029910000000 ] - [ 0.144749520000000, -0.006389040000000, 1.520201200000000 ]- # 24 (Rb) - [ 1.199071740000000, 0.024371490000000, 0.126520870000000 ] - [ 0.003062300000000, 1.395714620000000, -0.000029910000000 ] - [ 0.144749520000000, 0.006389040000000, 1.520201200000000 ]- # 25 (Rb) - [ 1.290012140000000, 0.030359570000000, -0.009125680000000 ] - [ 0.014589800000000, 1.273570340000000, -0.009213320000000 ] - [ -0.074807870000000, -0.025797030000000, 1.436253050000000 ]- # 26 (Rb) - [ 1.290012140000000, -0.030359570000000, -0.009125680000000 ] - [ -0.014589800000000, 1.273570340000000, 0.009213320000000 ] - [ -0.074807870000000, 0.025797030000000, 1.436253050000000 ]- # 27 (Sm) - [ 2.919262320000000, -0.179298630000000, 0.686449300000000 ] - [ -0.066691730000000, 3.370113200000000, 0.056701680000000 ] - [ 0.890967780000000, 0.143896700000000, 2.772640120000000 ]- # 28 (Sm) - [ 2.919262320000000, 0.179298630000000, 0.686449300000000 ] - [ 0.066691730000000, 3.370113200000000, -0.056701680000000 ] - [ 0.890967780000000, -0.143896700000000, 2.772640120000000 ]dielectric_constant: - [ 4.167192720000000, 0.000000000000000, 0.349508940000000 ] - [ 0.000000000000000, 4.628388750000000, 0.000000000000000 ] - [ 0.349503220000000, 0.000000000000000, 4.126014720000000 ]displacements:- atom: 1 displacement: [ 0.0099999144531141, 0.0000000000000000, 0.0000413633944404 ] forces: - 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