# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d6421de-d81b-46b6-9156-dce57daae66d/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 SbHO3 / I4_1/amd (141) / materials id 626182](https://mdr.nims.go.jp/datasets/828d9ffe-70da-47a1-a831-cec5f8756926)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Sb H O   1.0     7.5499609699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5499609699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9849793499999997 Sb H O   8   8  24Direct   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.7500000000000000  0.0000000000000000  0.8750000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.0000000000000000  0.0000000000000000  0.6916675000000000   0.0000000000000000  0.0000000000000000  0.3083325000000000   0.0000000000000000  0.5000000000000000  0.5583325000000000   0.0000000000000000  0.5000000000000000  0.9416675000000000   0.5000000000000000  0.5000000000000000  0.1916675000000000   0.5000000000000000  0.5000000000000000  0.8083325000000000   0.5000000000000000  0.0000000000000000  0.0583325000000000   0.5000000000000000  0.0000000000000000  0.4416675000000000   0.6885225900000000  0.3114774100000000  0.5000000000000000   0.3114774100000000  0.6885225900000000  0.5000000000000000   0.6885225900000000  0.6885225900000000  0.5000000000000000   0.8114774100000000  0.8114774100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7897524100000000   0.0000000000000000  0.0000000000000000  0.2102475900000000   0.3114774100000000  0.1885225900000000  0.7500000000000000   0.6885225900000000  0.8114774100000000  0.7500000000000000   0.3114774100000000  0.8114774100000000  0.7500000000000000   0.1885225900000000  0.6885225900000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.4602475900000000   0.0000000000000000  0.5000000000000000  0.0397524100000000   0.1885225900000000  0.8114774100000000  0.0000000000000000   0.8114774100000000  0.1885225900000000  0.0000000000000000   0.1885225900000000  0.1885225900000000  0.0000000000000000   0.3114774100000000  0.3114774100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2897524100000000   0.5000000000000000  0.5000000000000000  0.7102475900000000   0.8114774100000000  0.6885225900000000  0.2500000000000000   0.1885225900000000  0.3114774100000000  0.2500000000000000   0.8114774100000000  0.3114774100000000  0.2500000000000000   0.6885225900000000  0.1885225900000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.9602475900000000   0.5000000000000000  0.0000000000000000  0.5397524100000000vasp-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     3     2 0.000 0.000 0.000