# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cae01347-351b-41cf-bc98-0f61df215915/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 Bi3ClO4 / C2/c (15) / materials id 29558](https://mdr.nims.go.jp/datasets/a8cc3529-7d88-4475-9dd3-bbc6a8cbda45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell O Cl Bi   1.0    18.7490853800000004    0.0000000000000000   -0.0640282400000000     0.0000000000000000    5.5314688099999998    0.0000000000000000    -1.6148559600000001    0.0000000000000000    5.2904960299999999 O Cl Bi  16   4  12Direct   0.5826574500000000  0.9999967900000000  0.0826991700000000   0.9173425500000000  0.4999967900000000  0.4173008300000000   0.9173425500000000  0.5000032100000000  0.9173008300000000   0.5826574500000000  0.0000032100000000  0.5826991699999999   0.5826590200000000  0.4999966500000000  0.5826965600000000   0.9173409800000000  0.0000033500000000  0.4173034400000000   0.9173409800000000  0.9999966500000000  0.9173034400000000   0.5826590200000000  0.5000033500000001  0.0826965600000000   0.0826574500000000  0.4999967900000000  0.0826991700000000   0.4173425500000000  0.9999967900000000  0.4173008300000000   0.4173425500000000  0.0000032100000000  0.9173008300000000   0.0826574500000000  0.5000032100000000  0.5826991699999999   0.0826590200000000  0.9999966500000000  0.5826965600000000   0.4173409800000000  0.5000033500000001  0.4173034400000000   0.4173409800000000  0.4999966500000000  0.9173034400000000   0.0826590200000000  0.0000033500000000  0.0826965600000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.8560799500000000  0.2500005300000000  0.6059820000000000   0.8560799500000000  0.7499994700000000  0.1059820000000000   0.6439200500000000  0.2499994700000000  0.3940180000000000   0.6439200500000000  0.7500005300000000  0.8940180000000000   0.0000000000000000  0.2499992700000000  0.2500000000000000   0.0000000000000000  0.7500007300000000  0.7500000000000000   0.3560799500000000  0.7500005300000000  0.6059820000000000   0.3560799500000000  0.2499994700000000  0.1059820000000000   0.1439200500000000  0.7499994700000000  0.3940180000000000   0.1439200500000000  0.2500005300000000  0.8940180000000000   0.5000000000000000  0.7499992700000000  0.2500000000000000   0.5000000000000000  0.2500007300000000  0.7500000000000000vasp-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     1     3     4 0.000 0.000 0.000