# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73e6d4cc-5fc8-4a15-ad3e-1693b778bf53/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 NaHCO3 / P2_1/c (14) / materials id 696396](https://mdr.nims.go.jp/datasets/35b470f8-40fd-40a0-b494-c0d6c7302557)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na H C O   1.0     3.4636302400000001    0.0000000000000000   -0.0086197500000000     0.0000000000000000    9.7453753100000000    0.0000000000000000    -3.0174435399999999    0.0000000000000000    7.3557727999999996 Na H C O   4   4   4  12Direct   0.0744633300000000  0.4956603100000000  0.7846741300000000   0.9255366700000001  0.9956603100000000  0.7153258700000000   0.9255366700000001  0.5043396900000000  0.2153258700000000   0.0744633300000000  0.0043396900000000  0.2846741300000000   0.7907617800000000  0.2548212100000000  0.3416241700000000   0.2092382200000000  0.7548212100000000  0.1583758300000000   0.2092382200000000  0.7451787900000000  0.6583758300000000   0.7907617800000000  0.2451787900000000  0.8416241700000000   0.2807000700000000  0.2588922000000000  0.5745812800000001   0.7192999300000000  0.7588922000000000  0.9254187200000000   0.7192999300000000  0.7411078000000000  0.4254187200000000   0.2807000700000000  0.2411078000000000  0.0745812800000000   0.3038001400000000  0.1294249400000000  0.5702346500000000   0.6961998600000000  0.6294249400000000  0.9297653500000000   0.6961998600000000  0.8705750600000000  0.4297653500000000   0.3038001400000000  0.3705750600000000  0.0702346500000000   0.5155591500000001  0.3336034200000000  0.7082323100000000   0.4844408500000000  0.8336034200000000  0.7917676900000000   0.4844408500000000  0.6663965800000000  0.2917676900000000   0.5155591500000001  0.1663965800000000  0.2082323100000000   0.9962957200000000  0.3264592100000000  0.4375238800000000   0.0037042800000000  0.8264592100000000  0.0624761200000000   0.0037042800000000  0.6735407900000000  0.5624761200000000   0.9962957200000000  0.1735407900000000  0.9375238800000000vasp-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     6     2     3 0.000 0.000 0.000