# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/123393b0-7fb1-4e67-ad35-915cfc536fe3/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 Na5LaO4 / Pbca (61) / materials id 780258](https://mdr.nims.go.jp/datasets/8755efcd-18a9-4c21-9dcc-5e96720747cf) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8La 138.90000000 11.00000000 PAW_PBE La 06Sep2000 32O 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 Na La O 1.0 11.0247052199999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.9002493499999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.9768696200000004 Na La O 40 8 32Direct 0.8351991700000000 0.1182399400000000 0.1141990700000000 0.6648008300000000 0.6182399400000000 0.1141990700000000 0.1406844800000000 0.3939719500000000 0.1008997100000000 0.3593155200000000 0.8939719500000000 0.1008997100000000 0.4022430000000000 0.1624935700000000 0.1138008300000000 0.0977570000000000 0.6624935700000000 0.1138008300000000 0.6132148500000000 0.3533212700000000 0.1356258700000000 0.8867851500000000 0.8533212700000000 0.1356258700000000 0.8802591500000000 0.3758180300000000 0.1475226500000000 0.6197408500000000 0.8758180300000000 0.1475226500000000 0.1197408500000000 0.8758180300000000 0.3524773500000000 0.3802591500000000 0.3758180300000000 0.3524773500000000 0.1132148500000000 0.3533212700000000 0.3643741300000000 0.3867851500000000 0.8533212700000000 0.3643741300000000 0.5977570000000000 0.6624935700000000 0.3861991700000000 0.9022430000000000 0.1624935700000000 0.3861991700000000 0.6406844800000000 0.3939719500000000 0.3991002900000000 0.8593155200000000 0.8939719500000000 0.3991002900000000 0.1648008300000000 0.6182399400000000 0.3858009300000000 0.3351991700000000 0.1182399400000000 0.3858009300000000 0.8351991700000000 0.3817600600000000 0.6141990700000000 0.6648008300000000 0.8817600600000000 0.6141990700000000 0.1406844800000000 0.1060280500000000 0.6008997100000000 0.3593155200000000 0.6060280499999999 0.6008997100000000 0.4022430000000000 0.3375064300000000 0.6138008300000000 0.0977570000000000 0.8375064300000000 0.6138008300000000 0.6132148500000000 0.1466787300000000 0.6356258699999999 0.8867851500000000 0.6466787300000000 0.6356258699999999 0.6197408500000000 0.6241819700000000 0.6475226500000000 0.8802591500000000 0.1241819700000000 0.6475226500000000 0.1197408500000000 0.6241819700000000 0.8524773500000000 0.3802591500000000 0.1241819700000000 0.8524773500000000 0.1132148500000000 0.1466787300000000 0.8643741300000000 0.3867851500000000 0.6466787300000000 0.8643741300000000 0.5977570000000000 0.8375064300000000 0.8861991700000000 0.9022430000000000 0.3375064300000000 0.8861991700000000 0.6406844800000000 0.1060280500000000 0.8991002900000000 0.8593155200000000 0.6060280499999999 0.8991002900000000 0.1648008300000000 0.8817600600000000 0.8858009300000000 0.3351991700000000 0.3817600600000000 0.8858009300000000 0.1229022100000000 0.1059894500000000 0.1471306800000000 0.3770977900000000 0.6059894500000000 0.1471306800000000 0.8770977900000000 0.6059894500000000 0.3528693200000000 0.6229022100000000 0.1059894500000000 0.3528693200000000 0.1229022100000000 0.3940105500000000 0.6471306800000001 0.3770977900000000 0.8940105500000000 0.6471306800000001 0.6229022100000000 0.3940105500000000 0.8528693199999999 0.8770977900000000 0.8940105500000000 0.8528693199999999 0.2492147800000000 0.0376661300000000 0.9971251700000000 0.2507852200000000 0.5376661300000001 0.9971251700000000 0.0057839600000000 0.2331948600000000 0.0370784400000000 0.4942160400000000 0.7331948600000000 0.0370784400000000 0.9759330700000000 0.0048783700000000 0.2556465200000000 0.5240669300000000 0.5048783700000000 0.2556465200000000 0.2439070700000000 0.2466012400000000 0.2402043800000000 0.2560929300000000 0.7466012399999999 0.2402043800000000 0.7439070700000000 0.2466012400000000 0.2597956200000000 0.7560929300000000 0.7466012399999999 0.2597956200000000 0.0240669300000000 0.5048783700000000 0.2443534800000000 0.4759330700000000 0.0048783700000000 0.2443534800000000 0.5057839600000000 0.2331948600000000 0.4629215600000000 0.9942160400000000 0.7331948600000000 0.4629215600000000 0.7507852200000000 0.5376661300000001 0.5028748300000000 0.7492147800000000 0.0376661300000000 0.5028748300000000 0.2507852200000000 0.9623338700000000 0.4971251700000000 0.2492147800000000 0.4623338700000000 0.4971251700000000 0.0057839600000000 0.2668051400000000 0.5370784399999999 0.4942160400000000 0.7668051400000000 0.5370784399999999 0.5240669300000000 0.9951216300000000 0.7556465200000000 0.9759330700000000 0.4951216300000000 0.7556465200000000 0.2439070700000000 0.2533987600000000 0.7402043800000000 0.2560929300000000 0.7533987600000001 0.7402043800000000 0.7439070700000000 0.2533987600000000 0.7597956200000000 0.7560929300000000 0.7533987600000001 0.7597956200000000 0.0240669300000000 0.9951216300000000 0.7443534800000000 0.4759330700000000 0.4951216300000000 0.7443534800000000 0.9942160400000000 0.7668051400000000 0.9629215600000000 0.5057839600000000 0.2668051400000000 0.9629215600000000 0.7507852200000000 0.9623338700000000 0.0028748300000000 0.7492147800000000 0.4623338700000000 0.0028748300000000vasp-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 2 0.000 0.000 0.000