# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bc663b8-9cf9-4e74-94b2-0a346b37d47b/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 Li4Be3As3ClO12 / P-43n (218) / materials id 560072](https://mdr.nims.go.jp/datasets/1ad3fb09-0248-4ff6-8c65-50b78743c845)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   6</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   2</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 = 648.744200     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 Li Be As Cl O   1.0     8.2278144500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2278144500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2278144500000003 Li Be As Cl O   8   6   6   2  24Direct   0.8299986900000000  0.8299986900000000  0.1700013100000000   0.3299986900000000  0.3299986900000000  0.6700013100000000   0.1700013100000000  0.1700013100000000  0.1700013100000000   0.6700013100000000  0.6700013100000000  0.6700013100000000   0.8299986900000000  0.1700013100000000  0.8299986900000000   0.3299986900000000  0.6700013100000000  0.3299986900000000   0.1700013100000000  0.8299986900000000  0.8299986900000000   0.6700013100000000  0.3299986900000000  0.3299986900000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0956739900000000  0.3646002900000000  0.6414662500000000   0.5956739900000000  0.8585337500000000  0.1353997100000000   0.1353997100000000  0.4043260100000000  0.1414662500000000   0.1414662500000000  0.1353997100000000  0.4043260100000000   0.3585337500000000  0.9043260100000000  0.3646002900000000   0.8646002900000000  0.5956739900000000  0.1414662500000000   0.8646002900000000  0.4043260100000000  0.8585337500000000   0.3585337500000000  0.0956739900000000  0.6353997100000000   0.8585337500000000  0.8646002900000000  0.4043260100000000   0.9043260100000000  0.3646002900000000  0.3585337500000000   0.1353997100000000  0.5956739900000000  0.8585337500000000   0.3646002900000000  0.3585337500000000  0.9043260100000000   0.4043260100000000  0.1414662500000000  0.1353997100000000   0.9043260100000000  0.6353997100000000  0.6414662500000000   0.4043260100000000  0.8585337500000000  0.8646002900000000   0.6414662500000000  0.0956739900000000  0.3646002900000000   0.6353997100000000  0.3585337500000000  0.0956739900000000   0.8585337500000000  0.1353997100000000  0.5956739900000000   0.6414662500000000  0.9043260100000000  0.6353997100000000   0.6353997100000000  0.6414662500000000  0.9043260100000000   0.5956739900000000  0.1414662500000000  0.8646002900000000   0.0956739900000000  0.6353997100000000  0.3585337500000000   0.3646002900000000  0.6414662500000000  0.0956739900000000   0.1414662500000000  0.8646002900000000  0.5956739900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2     2 0.000 0.000 0.000