# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d926bb1-e5ee-4b98-b328-42e1139fe3f9/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 CaBiClO2 / P2_1/m (11) / materials id 553025](https://mdr.nims.go.jp/datasets/69be6b8b-2e14-4667-99ce-c8f3eb072c9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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/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 Ca Cl Bi O   1.0     6.3371474499999998    0.0000000000000000   -0.0022057300000000     0.0000000000000000    4.1020755700000002    0.0000000000000000    -1.9452994800000001    0.0000000000000000    7.4524825799999999 Ca Cl Bi O   2   2   2   4Direct   0.3287681300000000  0.7500000000000000  0.0801891800000000   0.6712318700000000  0.2500000000000000  0.9198108200000000   0.9411313400000000  0.7500000000000000  0.1871863300000000   0.0588686600000000  0.2500000000000000  0.8128136699999999   0.3181939300000000  0.7500000000000000  0.5927677900000000   0.6818060699999999  0.2500000000000000  0.4072322100000000   0.4719627300000000  0.2500000000000000  0.5996300900000000   0.5280372700000000  0.7500000000000000  0.4003699100000000   0.4882515900000000  0.2500000000000000  0.1418638000000000   0.5117484100000000  0.7500000000000000  0.8581362000000000vasp-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     5     3 0.000 0.000 0.000