# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/67c5038c-37ee-438b-9760-4d0a5f71d3d7/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(ClO3)2 / Fdd2 (43) / materials id 28477](https://mdr.nims.go.jp/datasets/d3c19209-f795-47fe-a5b5-87da8417409a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 32Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Sr Cl O 1.0 11.5025202100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5294938299999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.4633647099999996 Sr Cl O 8 16 48Direct 0.2500000000000000 0.7500000000000000 0.0010056100000000 0.5000000000000000 0.0000000000000000 0.7510056100000000 0.2500000000000000 0.2500000000000000 0.5010056100000000 0.5000000000000000 0.5000000000000000 0.2510056100000000 0.7500000000000000 0.7500000000000000 0.5010056100000000 0.0000000000000000 0.0000000000000000 0.2510056100000000 0.7500000000000000 0.2500000000000000 0.0010056100000000 0.0000000000000000 0.5000000000000000 0.7510056100000000 0.4466041100000000 0.7697925700000000 0.4356427900000000 0.0533958900000000 0.2302074300000000 0.9356427899999999 0.3033958900000000 0.0197925700000000 0.1856427900000000 0.1966041100000000 0.9802074300000000 0.6856427899999999 0.4466041100000000 0.2697925700000000 0.9356427899999999 0.0533958900000000 0.7302074300000000 0.4356427900000000 0.3033958900000000 0.5197925700000000 0.6856427899999999 0.1966041100000000 0.4802074300000000 0.1856427900000000 0.9466041100000000 0.7697925700000000 0.9356427899999999 0.5533958900000000 0.2302074300000000 0.4356427900000000 0.8033958900000000 0.0197925700000000 0.6856427899999999 0.6966041100000000 0.9802074300000000 0.1856427900000000 0.9466041100000000 0.2697925700000000 0.4356427900000000 0.5533958900000000 0.7302074300000000 0.9356427899999999 0.8033958900000000 0.5197925700000000 0.1856427900000000 0.6966041100000000 0.4802074300000000 0.6856427899999999 0.5417620399999998 0.1929994000000000 0.8784555900000000 0.9582379600000001 0.8070006000000001 0.3784555900000000 0.2082379600000000 0.9429994000000000 0.1284555900000000 0.2917620400000000 0.0570006000000000 0.6284555900000000 0.2383329500000000 0.1196197500000000 0.2317780100000000 0.2616670500000000 0.8803802500000000 0.7317780100000000 0.5116670500000000 0.8696197500000000 0.4817780100000000 0.9883329500000000 0.1303802500000000 0.9817780100000000 0.3774471600000000 0.7928058099999999 0.2729208000000000 0.1225528400000000 0.2071941900000000 0.7729208000000000 0.3725528400000000 0.0428058100000000 0.0229208000000000 0.1274471600000000 0.9571941899999999 0.5229208000000001 0.5417620399999998 0.6929993999999999 0.3784555900000000 0.9582379600000001 0.3070006000000000 0.8784555900000000 0.2082379600000000 0.4429994000000000 0.6284555900000000 0.2917620400000000 0.5570006000000001 0.1284555900000000 0.2383329500000000 0.6196197500000000 0.7317780100000000 0.2616670500000000 0.3803802500000000 0.2317780100000000 0.5116670500000000 0.3696197500000000 0.9817780100000000 0.9883329500000000 0.6303802500000000 0.4817780100000000 0.3774471600000000 0.2928058100000000 0.7729208000000000 0.1225528400000000 0.7071941900000001 0.2729208000000000 0.3725528400000000 0.5428058100000002 0.5229208000000001 0.1274471600000000 0.4571941900000000 0.0229208000000000 0.0417620400000000 0.1929994000000000 0.3784555900000000 0.4582379600000000 0.8070006000000001 0.8784555900000000 0.7082379599999999 0.9429994000000000 0.6284555900000000 0.7917620400000001 0.0570006000000000 0.1284555900000000 0.7383329500000000 0.1196197500000000 0.7317780100000000 0.7616670500000000 0.8803802500000000 0.2317780100000000 0.0116670500000000 0.8696197500000000 0.9817780100000000 0.4883329500000000 0.1303802500000000 0.4817780100000000 0.8774471600000000 0.7928058099999999 0.7729208000000000 0.6225528400000000 0.2071941900000000 0.2729208000000000 0.8725528400000000 0.0428058100000000 0.5229208000000001 0.6274471600000000 0.9571941899999999 0.0229208000000000 0.0417620400000000 0.6929993999999999 0.8784555900000000 0.4582379600000000 0.3070006000000000 0.3784555900000000 0.7082379599999999 0.4429994000000000 0.1284555900000000 0.7917620400000001 0.5570006000000001 0.6284555900000000 0.7383329500000000 0.6196197500000000 0.2317780100000000 0.7616670500000000 0.3803802500000000 0.7317780100000000 0.0116670500000000 0.3696197500000000 0.4817780100000000 0.4883329500000000 0.6303802500000000 0.9817780100000000 0.8774471600000000 0.2928058100000000 0.2729208000000000 0.6225528400000000 0.7071941900000001 0.7729208000000000 0.8725528400000000 0.5428058100000002 0.0229208000000000 0.6274471600000000 0.4571941900000000 0.5229208000000001vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000