# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ddd1c2d3-8da2-41ab-8af8-4771048aebf5/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 BaBiClO2 / Cmcm (63) / materials id 552806](https://mdr.nims.go.jp/datasets/519f93fa-78d3-41ad-9e52-610c8ebcd2b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 Ba Cl O Bi   1.0     5.8938001099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9016821999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7035618699999997 Ba Cl O Bi   4   4   8   4Direct   0.0000000000000000  0.3798740900000000  0.7500000000000000   0.5000000000000000  0.1201259100000000  0.2500000000000000   0.5000000000000000  0.8798740899999999  0.7500000000000000   0.0000000000000000  0.6201259100000001  0.2500000000000000   0.5000000000000000  0.2464063300000000  0.7500000000000000   0.0000000000000000  0.2535936700000000  0.2500000000000000   0.0000000000000000  0.7464063300000000  0.7500000000000000   0.5000000000000000  0.7535936700000000  0.2500000000000000   0.7716165200000000  0.0000000000000000  0.5000000000000000   0.7283834800000000  0.5000000000000000  0.5000000000000000   0.7716165200000000  0.0000000000000000  0.0000000000000000   0.7283834800000000  0.5000000000000000  0.0000000000000000   0.2716165200000000  0.5000000000000000  0.5000000000000000   0.2283834800000000  0.0000000000000000  0.5000000000000000   0.2716165200000000  0.5000000000000000  0.0000000000000000   0.2283834800000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0772070800000000  0.7500000000000000   0.5000000000000000  0.4227929200000000  0.2500000000000000   0.5000000000000000  0.5772070800000000  0.7500000000000000   0.0000000000000000  0.9227929200000000  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     3     1     3 0.000 0.000 0.000