# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8fb24d1-7465-4e73-b328-bce5aae62475/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 Ba3Bi(ClO)3 / Pnma (62) / materials id 556855](https://mdr.nims.go.jp/datasets/dd81c213-25b8-4e67-9e1d-976e4729d951)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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>  24</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/POSCAR-unitcell Ba Bi Cl O   1.0     7.0171852000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0162634500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1632319399999993 Ba Bi Cl O  12   4  12  12Direct   0.1743792500000000  0.0673881800000000  0.8873454199999999   0.6562280200000000  0.2500000000000000  0.9668884400000000   0.6743792500000000  0.0673881800000000  0.6126545800000001   0.1743792500000000  0.4326118200000000  0.8873454199999999   0.3256207500000000  0.9326118200000000  0.3873454200000000   0.3437719800000000  0.7500000000000000  0.0331115600000000   0.8256207500000000  0.5673881800000000  0.1126545800000000   0.3256207500000000  0.5673881800000000  0.3873454200000000   0.8256207500000000  0.9326118200000000  0.1126545800000000   0.1562280200000000  0.2500000000000000  0.5331115600000000   0.6743792500000000  0.4326118200000000  0.6126545800000001   0.8437719800000000  0.7500000000000000  0.4668884400000000   0.1019947600000000  0.2500000000000000  0.1240280200000000   0.6019947600000000  0.2500000000000000  0.3759719800000000   0.8980052400000000  0.7500000000000000  0.8759719800000000   0.3980052400000000  0.7500000000000000  0.6240280200000000   0.8854316500000000  0.0039373500000000  0.3642262900000000   0.0765703800000000  0.7500000000000000  0.2346158100000000   0.1145683500000000  0.5039373500000000  0.6357737100000000   0.5765703799999999  0.7500000000000000  0.2653841900000000   0.6145683500000000  0.9960626500000000  0.8642262900000000   0.9234296200000001  0.2500000000000000  0.7653841900000000   0.3854316500000000  0.0039373500000000  0.1357737100000000   0.3854316500000000  0.4960626500000000  0.1357737100000000   0.6145683500000000  0.5039373500000000  0.8642262900000000   0.8854316500000000  0.4960626500000000  0.3642262900000000   0.4234296200000000  0.2500000000000000  0.7346158100000000   0.1145683500000000  0.9960626500000000  0.6357737100000000   0.0681254700000000  0.8734341400000000  0.9496137900000000   0.4318745300000000  0.3734341400000000  0.4496137900000000   0.9318745300000000  0.1265658600000000  0.0503862100000000   0.5681254700000000  0.6265658599999999  0.5503862100000000   0.7080195100000000  0.7500000000000000  0.0073093100000000   0.2919804900000000  0.2500000000000000  0.9926906900000000   0.7919804900000000  0.2500000000000000  0.5073093100000000   0.9318745300000000  0.3734341400000000  0.0503862100000000   0.5681254700000000  0.8734341400000000  0.5503862100000000   0.4318745300000000  0.1265658600000000  0.4496137900000000   0.2080195100000000  0.7500000000000000  0.4926906900000000   0.0681254700000000  0.6265658599999999  0.9496137900000000vasp-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     2     2 0.000 0.000 0.000