# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10a036e7-3eb4-4c40-9e46-f8dad83ead7c/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 Sr6Mg7H26 / C2/m (12) / materials id 699151](https://mdr.nims.go.jp/datasets/2395b350-ca41-4a7f-b88d-cc42c465a57a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 4 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 14Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 52H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 525.107700 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 Mg H 1.0 17.9326252199999985 0.0000000000000000 -0.0556082000000000 0.0000000000000000 5.5836319699999999 0.0000000000000000 -7.0842783699999998 0.0000000000000000 8.9622542799999998 Sr Mg H 12 14 52Direct 0.3551918700000000 0.0000000000000000 0.0935018100000000 0.6448081299999999 0.0000000000000000 0.9064981900000000 0.6592080100000000 0.0000000000000000 0.4016223500000000 0.3407919900000000 0.0000000000000000 0.5983776500000000 0.3525182100000000 0.5000000000000000 0.3467449100000000 0.6474817900000001 0.5000000000000000 0.6532550900000000 0.8551918700000000 0.5000000000000000 0.0935018100000000 0.1448081300000000 0.5000000000000000 0.9064981900000000 0.1592080100000000 0.5000000000000000 0.4016223500000000 0.8407919900000000 0.5000000000000000 0.5983776500000000 0.8525182099999999 0.0000000000000000 0.3467449100000000 0.1474817900000000 0.0000000000000000 0.6532550900000000 0.2217129500000000 0.0000000000000000 0.2109351900000000 0.7782870500000000 0.0000000000000000 0.7890648099999999 0.4857529800000000 0.5000000000000000 0.7248068100000000 0.5142470200000000 0.5000000000000000 0.2751931900000000 0.5000000000000000 0.7574835900000000 0.0000000000000000 0.5000000000000000 0.2425164100000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.7217129500000000 0.5000000000000000 0.2109351900000000 0.2782870500000000 0.5000000000000000 0.7890648099999999 0.9857529800000000 0.0000000000000000 0.7248068100000000 0.0142470200000000 0.0000000000000000 0.2751931900000000 0.0000000000000000 0.2574835900000000 0.0000000000000000 0.0000000000000000 0.7425164100000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.2467249200000000 0.2435991900000000 0.1203248900000000 0.7532750800000000 0.2435991900000000 0.8796751100000000 0.7532750800000000 0.7564008100000000 0.8796751100000000 0.2467249200000000 0.7564008100000000 0.1203248900000000 0.7502478000000000 0.2363820700000000 0.6427487100000000 0.2497522000000000 0.2363820700000000 0.3572512900000000 0.2497522000000000 0.7636179300000000 0.3572512900000000 0.7502478000000000 0.7636179300000000 0.6427487100000000 0.4750216800000000 0.7438710900000001 0.5858625300000000 0.5249783200000000 0.7438710900000001 0.4141374700000000 0.5249783200000000 0.2561289100000000 0.4141374700000000 0.4750216800000000 0.2561289100000000 0.5858625300000000 0.4887182300000000 0.7821574200000000 0.8212349200000000 0.5112817700000001 0.7821574200000000 0.1787650800000000 0.5112817700000001 0.2178425800000000 0.1787650800000000 0.4887182300000000 0.2178425800000000 0.8212349200000000 0.6192785500000000 0.5000000000000000 0.8369600300000000 0.3807214500000000 0.5000000000000000 0.1630399700000000 0.3493719700000000 0.5000000000000000 0.5773663900000000 0.6506280300000000 0.5000000000000000 0.4226336100000000 0.0969751700000000 0.5000000000000000 0.0828373000000000 0.9030248300000000 0.5000000000000000 0.9171627000000000 0.0875841900000000 0.0000000000000000 0.0766751700000000 0.9124158099999999 0.0000000000000000 0.9233248300000000 0.3695702500000000 0.0000000000000000 0.3312375300000000 0.6304297500000000 0.0000000000000000 0.6687624700000000 0.7467249200000000 0.7435991900000001 0.1203248900000000 0.2532750800000000 0.7435991900000001 0.8796751100000000 0.2532750800000000 0.2564008100000000 0.8796751100000000 0.7467249200000000 0.2564008100000000 0.1203248900000000 0.2502478000000000 0.7363820700000000 0.6427487100000000 0.7497522000000000 0.7363820700000000 0.3572512900000000 0.7497522000000000 0.2636179300000000 0.3572512900000000 0.2502478000000000 0.2636179300000000 0.6427487100000000 0.9750216800000000 0.2438710900000000 0.5858625300000000 0.0249783200000000 0.2438710900000000 0.4141374700000000 0.0249783200000000 0.7561289099999999 0.4141374700000000 0.9750216800000000 0.7561289099999999 0.5858625300000000 0.9887182300000000 0.2821574200000000 0.8212349200000000 0.0112817700000000 0.2821574200000000 0.1787650800000000 0.0112817700000000 0.7178425800000000 0.1787650800000000 0.9887182300000000 0.7178425800000000 0.8212349200000000 0.1192785500000000 0.0000000000000000 0.8369600300000000 0.8807214500000000 0.0000000000000000 0.1630399700000000 0.8493719700000000 0.0000000000000000 0.5773663900000000 0.1506280300000000 0.0000000000000000 0.4226336100000000 0.5969751700000000 0.0000000000000000 0.0828373000000000 0.4030248300000000 0.0000000000000000 0.9171627000000000 0.5875841900000001 0.5000000000000000 0.0766751700000000 0.4124158100000000 0.5000000000000000 0.9233248300000000 0.8695702500000000 0.5000000000000000 0.3312375300000000 0.1304297500000000 0.5000000000000000 0.6687624700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 525.107700 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 1 4 2 0.000 0.000 0.000