# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0327d98-923b-48b0-b228-3d69780a3ae4/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 NaLiCO3 / P-62m (189) / materials id 561310](https://mdr.nims.go.jp/datasets/194b06f4-5afc-46f3-8d1b-34a61853b15e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   9</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   9</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  27</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 = 648.744200     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 = 648.744200     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 Li C O   1.0     8.3148281900000001    0.0000000000000000    0.0000000000000000    -4.1574140999999996    7.2008524400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.3248135599999999 Na Li C O   3   3   3   9Direct   0.6517206799999999  0.0000000000000000  0.0000000000000000   0.3482793200000000  0.3482793200000000  0.0000000000000000   0.0000000000000000  0.6517206799999999  0.0000000000000000   0.2871781800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2871781800000000  0.5000000000000000   0.7128218200000001  0.7128218200000001  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1556484800000000  0.0000000000000000  0.0000000000000000   0.2504933400000000  0.4870037000000000  0.5000000000000000   0.7495066600000000  0.2365103500000000  0.5000000000000000   0.0000000000000000  0.1556484800000000  0.0000000000000000   0.8443515200000000  0.8443515200000000  0.0000000000000000   0.7634896500000000  0.5129963000000000  0.5000000000000000   0.2365103500000000  0.7495066600000000  0.5000000000000000   0.5129963000000000  0.7634896500000000  0.5000000000000000   0.4870037000000000  0.2504933400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3     6 0.000 0.000 0.000