# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c841219-f5fd-4d3c-9096-a7d28a180434/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 Sr(BS2)2 / P2_1/c (14) / materials id 8947](https://mdr.nims.go.jp/datasets/57a2c981-1487-430b-be59-a8af50620e91) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.440430220000000, 0.000000000000000, -0.030239690000000 ] # a - [ 0.000000000000000, 14.078993920000000, 0.000000000000000 ] # b - 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symbol: Sr # 103 coordinates: [ 0.093957190000000, 0.896703630000000, 0.650288865000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.593957190000000, 0.896703630000000, 0.650288865000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.093957190000000, 0.603296370000000, 0.400288865000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.593957190000000, 0.603296370000000, 0.400288865000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.093957190000000, 0.603296370000000, 0.900288865000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.593957190000000, 0.603296370000000, 0.900288865000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.406042810000000, 0.103296370000000, 0.349711135000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.906042810000000, 0.103296370000000, 0.349711135000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.406042810000000, 0.103296370000000, 0.849711135000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.906042810000000, 0.103296370000000, 0.849711135000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (B) - [ 1.202811090000000, 0.097203660000000, -0.330761050000000 ] - [ 0.073251190000000, 2.189067620000000, -0.451465590000000 ] - [ -0.418599300000000, -0.166330840000000, 1.318046890000000 ]- # 2 (B) - [ 1.202811090000000, -0.097203660000000, -0.330761050000000 ] - [ -0.073251190000000, 2.189067620000000, 0.451465590000000 ] - [ -0.418599300000000, 0.166330840000000, 1.318046890000000 ]- # 3 (B) - [ 1.202811090000000, 0.097203660000000, -0.330761050000000 ] - [ 0.073251190000000, 2.189067620000000, -0.451465590000000 ] - [ -0.418599300000000, -0.166330840000000, 1.318046890000000 ]- # 4 (B) - [ 1.202811090000000, -0.097203660000000, -0.330761050000000 ] - [ -0.073251190000000, 2.189067620000000, 0.451465590000000 ] - [ -0.418599300000000, 0.166330840000000, 1.318046890000000 ]- # 5 (B) - [ 1.056909600000000, 0.211719590000000, -0.082186100000000 ] - [ 0.000768810000000, 1.663988980000000, -0.129382070000000 ] - [ -0.024189860000000, -0.188418470000000, 1.706380870000000 ]- # 6 (B) - [ 1.056909600000000, -0.211719590000000, -0.082186100000000 ] - [ -0.000768810000000, 1.663988980000000, 0.129382070000000 ] - [ -0.024189860000000, 0.188418470000000, 1.706380870000000 ]- # 7 (B) - [ 1.056909600000000, 0.211719590000000, -0.082186100000000 ] - [ 0.000768810000000, 1.663988980000000, -0.129382070000000 ] - [ -0.024189860000000, -0.188418470000000, 1.706380870000000 ]- # 8 (B) - [ 1.056909600000000, -0.211719590000000, -0.082186100000000 ] - [ -0.000768810000000, 1.663988980000000, 0.129382070000000 ] - [ -0.024189860000000, 0.188418470000000, 1.706380870000000 ]- # 9 (S) - [ -1.662991830000000, -0.302255080000000, -0.213926460000000 ] - [ -0.344350270000000, -1.854979160000000, 0.357277830000000 ] - [ -0.143278050000000, 0.208844050000000, -1.326423170000000 ]- # 10 (S) - [ -1.290162970000000, 0.075437240000000, 0.217805950000000 ] - [ -0.015091530000000, -1.060472920000000, -0.008457560000000 ] - [ 0.278798700000000, -0.048087100000000, -1.817896220000000 ]- # 11 (S) - [ -1.290162970000000, -0.075437240000000, 0.217805950000000 ] - [ 0.015091530000000, -1.060472920000000, 0.008457560000000 ] - [ 0.278798700000000, 0.048087100000000, -1.817896220000000 ]- # 12 (S) - [ -1.290162970000000, -0.075437240000000, 0.217805950000000 ] - [ 0.015091530000000, -1.060472920000000, 0.008457560000000 ] - [ 0.278798700000000, 0.048087100000000, -1.817896220000000 ]- # 13 (S) - [ -1.043117820000000, 0.184761020000000, 0.183727790000000 ] - [ 0.177661900000000, -1.841718270000000, -0.309652730000000 ] - [ 0.170801760000000, -0.158473890000000, -1.349592970000000 ]- # 14 (S) - [ -1.043117820000000, -0.184761020000000, 0.183727790000000 ] - [ -0.177661900000000, -1.841718270000000, 0.309652730000000 ] - [ 0.170801760000000, 0.158473890000000, -1.349592970000000 ]- # 15 (S) - [ -1.043117820000000, 0.184761020000000, 0.183727790000000 ] - [ 0.177661900000000, -1.841718270000000, -0.309652730000000 ] - [ 0.170801760000000, -0.158473890000000, -1.349592970000000 ]- # 16 (S) - [ -1.043117820000000, -0.184761020000000, 0.183727790000000 ] - [ -0.177661900000000, -1.841718270000000, 0.309652730000000 ] - [ 0.170801760000000, 0.158473890000000, -1.349592970000000 ]- # 17 (S) - [ -1.222126470000000, 0.130293240000000, 0.147011900000000 ] - [ 0.054099680000000, -1.761503550000000, 0.182803860000000 ] - [ -0.004296630000000, 0.236354440000000, -1.021137460000000 ]- # 18 (S) - [ -1.222126470000000, -0.130293240000000, 0.147011900000000 ] - [ -0.054099680000000, -1.761503550000000, -0.182803860000000 ] - [ -0.004296630000000, -0.236354440000000, -1.021137460000000 ]- # 19 (S) - [ -1.222126470000000, 0.130293240000000, 0.147011900000000 ] - [ 0.054099680000000, -1.761503550000000, 0.182803860000000 ] - [ -0.004296630000000, 0.236354440000000, -1.021137460000000 ]- # 20 (S) - [ -1.222126470000000, -0.130293240000000, 0.147011900000000 ] - [ -0.054099680000000, -1.761503550000000, -0.182803860000000 ] - [ -0.004296630000000, -0.236354440000000, -1.021137460000000 ]- # 21 (S) - [ -1.662991830000000, -0.302255080000000, -0.213926460000000 ] - [ -0.344350270000000, -1.854979160000000, 0.357277830000000 ] - [ -0.143278050000000, 0.208844050000000, -1.326423170000000 ]- # 22 (S) - [ -1.662991830000000, 0.302255080000000, -0.213926460000000 ] - [ 0.344350270000000, -1.854979160000000, -0.357277830000000 ] - [ -0.143278050000000, -0.208844050000000, -1.326423170000000 ]- # 23 (S) - [ -1.290162970000000, 0.075437240000000, 0.217805950000000 ] - [ -0.015091530000000, -1.060472920000000, -0.008457560000000 ] - [ 0.278798700000000, -0.048087100000000, -1.817896220000000 ]- # 24 (S) - [ -1.662991830000000, 0.302255080000000, -0.213926460000000 ] - [ 0.344350270000000, -1.854979160000000, -0.357277830000000 ] - [ -0.143278050000000, -0.208844050000000, -1.326423170000000 ]- # 25 (Sr) - [ 2.958678390000000, -0.273783780000000, 0.078327980000000 ] - [ -0.080492910000000, 2.665617300000000, 0.017994850000000 ] - [ 0.140763400000000, 0.028512020000000, 2.490622070000000 ]- # 26 (Sr) - [ 2.958678390000000, 0.273783780000000, 0.078327980000000 ] - [ 0.080492910000000, 2.665617300000000, -0.017994850000000 ] - [ 0.140763400000000, -0.028512020000000, 2.490622070000000 ]- # 27 (Sr) - [ 2.958678390000000, -0.273783780000000, 0.078327980000000 ] - [ -0.080492910000000, 2.665617300000000, 0.017994850000000 ] - [ 0.140763400000000, 0.028512020000000, 2.490622070000000 ]- # 28 (Sr) - [ 2.958678390000000, 0.273783780000000, 0.078327980000000 ] - [ 0.080492910000000, 2.665617300000000, -0.017994850000000 ] - [ 0.140763400000000, -0.028512020000000, 2.490622070000000 ]dielectric_constant: - [ 5.146170290000000, 0.000000000000000, -0.209882740000000 ] - [ 0.000000000000000, 5.720988370000000, 0.000000000000000 ] - [ -0.209872220000000, 0.000000000000000, 5.387090930000000 ]displacements:- atom: 1 displacement: [ 0.0099998897730642, 0.0000000000000000, -0.0000469523861671 ] forces: - [ -0.1447553800000000, 0.0058622100000000, 0.0249086400000000 ] - 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