# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d61b586-50ed-42c0-a652-11803561c1b1/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 Na2TiO3 / C2/c (15) / materials id 752423](https://mdr.nims.go.jp/datasets/08b8b20a-9566-42ec-85db-fde8044a8e93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 Ti O   1.0     5.3096318800000004    0.0000000000000000    0.0016272300000000     0.0000000000000000    9.2002792499999995    0.0000000000000000    -1.8366078800000001    0.0000000000000000   10.7584996999999998 Na Ti O  16   8  24Direct   0.2373727700000000  0.9209346800000000  0.4997028300000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5853086100000000  0.2500000000000000   0.7626272300000000  0.9209346800000000  0.0002971700000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7373727700000000  0.5790653200000000  0.9997028300000000   0.0000000000000000  0.9146913900000000  0.7500000000000000   0.2626272300000000  0.5790653200000000  0.5002971700000001   0.7373727700000000  0.4209346800000000  0.4997028300000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.0853086100000000  0.2500000000000000   0.2626272300000000  0.4209346800000000  0.0002971700000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2373727700000000  0.0790653200000000  0.9997028300000000   0.5000000000000000  0.4146913900000000  0.7500000000000000   0.7626272300000000  0.0790653200000000  0.5002971700000001   0.5000000000000000  0.7495007700000000  0.7500000000000000   0.5000000000000000  0.9184605900000000  0.2500000000000000   0.0000000000000000  0.5815394100000000  0.7500000000000000   0.0000000000000000  0.7504992300000000  0.2500000000000000   0.0000000000000000  0.2495007700000000  0.7500000000000000   0.0000000000000000  0.4184605900000000  0.2500000000000000   0.5000000000000000  0.0815394100000000  0.7500000000000000   0.5000000000000000  0.2504992300000000  0.2500000000000000   0.1537661500000000  0.8973630700000000  0.1472052100000000   0.4125494000000000  0.9140654200000000  0.8514429700000000   0.3452468600000000  0.7749449500000000  0.3509233200000000   0.5874505999999999  0.9140654200000000  0.6485570300000000   0.6537661500000000  0.6026369300000001  0.6472052100000000   0.8452468600000000  0.7250550499999999  0.8509233200000000   0.6547531400000000  0.7749449500000000  0.1490766800000000   0.8462338500000000  0.8973630700000000  0.3527947900000000   0.9125494000000000  0.5859345800000000  0.3514429700000000   0.1547531400000000  0.7250550499999999  0.6490766800000001   0.0874506000000000  0.5859345800000000  0.1485570300000000   0.3462338500000000  0.6026369300000001  0.8527947900000000   0.6537661500000000  0.3973630700000000  0.1472052100000000   0.9125494000000000  0.4140654200000000  0.8514429700000000   0.8452468600000000  0.2749449500000000  0.3509233200000000   0.0874506000000000  0.4140654200000000  0.6485570300000000   0.1537661500000000  0.1026369300000000  0.6472052100000000   0.3452468600000000  0.2250550500000000  0.8509233200000000   0.1547531400000000  0.2749449500000000  0.1490766800000000   0.3462338500000000  0.3973630700000000  0.3527947900000000   0.4125494000000000  0.0859345800000000  0.3514429700000000   0.6547531400000000  0.2250550500000000  0.6490766800000001   0.5874505999999999  0.0859345800000000  0.1485570300000000   0.8462338500000000  0.1026369300000000  0.8527947900000000vasp-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     4     2     2 0.000 0.000 0.000