# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4605cc2d-9932-4fa0-8245-d4ec95a819b1/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 Ca3C3Cl2 / Cmcm (63) / materials id 28160](https://mdr.nims.go.jp/datasets/f73e38b4-7e85-4af9-8b89-f747f889fda1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 C Cl Ca   1.0     3.7945645400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2642057199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4382220700000001 C Cl Ca  12   8  12Direct   0.0000000000000000  0.2331152600000000  0.1342517100000000   0.5000000000000000  0.2668847400000000  0.8657482900000000   0.5000000000000000  0.2668847400000000  0.6342517100000000   0.0000000000000000  0.2331152600000000  0.3657482900000000   0.5000000000000000  0.2562879400000000  0.7500000000000000   0.0000000000000000  0.2437120600000000  0.2500000000000000   0.5000000000000000  0.7331152599999999  0.1342517100000000   0.0000000000000000  0.7668847400000001  0.8657482900000000   0.0000000000000000  0.7668847400000001  0.6342517100000000   0.5000000000000000  0.7331152599999999  0.3657482900000000   0.0000000000000000  0.7562879400000000  0.7500000000000000   0.5000000000000000  0.7437120600000000  0.2500000000000000   0.5000000000000000  0.4713896900000000  0.2500000000000000   0.0000000000000000  0.0286103100000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.9713896900000000  0.2500000000000000   0.5000000000000000  0.5286103100000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3443220100000000  0.0608040700000000   0.0000000000000000  0.1556779900000000  0.9391959300000000   0.0000000000000000  0.1556779900000000  0.5608040700000000   0.5000000000000000  0.3443220100000000  0.4391959300000000   0.0000000000000000  0.3782202900000000  0.7500000000000000   0.5000000000000000  0.1217797100000000  0.2500000000000000   0.0000000000000000  0.8443220100000000  0.0608040700000000   0.5000000000000000  0.6556779900000000  0.9391959300000000   0.5000000000000000  0.6556779900000000  0.5608040700000000   0.0000000000000000  0.8443220100000000  0.4391959300000000   0.5000000000000000  0.8782202900000000  0.7500000000000000   0.0000000000000000  0.6217797100000000  0.2500000000000000vasp-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     5     1     2 0.000 0.000 0.000