# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b56c7d1-e361-4708-8cac-86a664b40001/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 TlZnSClO4 / P2_1/c (14) / materials id 23146](https://mdr.nims.go.jp/datasets/9ed62e2d-aae8-426e-9566-12ecba619a10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 S Cl Zn Tl   1.0     7.0986712000000001    0.0000000000000000    0.0049010900000000     0.0000000000000000    9.6264919300000003    0.0000000000000000    -0.6413008400000000    0.0000000000000000    8.1290049399999997 O S Cl Zn Tl  16   4   4   4   4Direct   0.9562017200000000  0.9213240600000000  0.2731930000000000   0.0437982800000000  0.4213240600000000  0.2268070000000000   0.0437982800000000  0.0786759400000000  0.7268070000000000   0.9562017200000000  0.5786759400000000  0.7731930000000000   0.7052372700000000  0.0660110800000000  0.1382413900000000   0.2947627300000000  0.5660110800000000  0.3617586100000000   0.2947627300000000  0.9339889200000000  0.8617586100000000   0.7052372700000000  0.4339889200000000  0.6382413900000000   0.0412895600000000  0.1202189200000000  0.1262202100000000   0.8826639900000000  0.3489461100000000  0.8808097200000000   0.9587104399999999  0.8797810800000000  0.8737797899999999   0.0412895600000000  0.3797810800000000  0.6262202100000001   0.8826639900000000  0.1510538900000000  0.3808097200000000   0.1173360100000000  0.6510538900000000  0.1191902800000000   0.1173360100000000  0.8489461100000000  0.6191902800000000   0.9587104399999999  0.6202189200000000  0.3737797900000000   0.8913599600000000  0.4348140400000000  0.7276369499999999   0.1086400400000000  0.5651859600000000  0.2723630500000000   0.1086400400000000  0.9348140400000000  0.7723630500000001   0.8913599600000000  0.0651859600000000  0.2276369500000000   0.3815033400000000  0.3228715100000000  0.9561382200000000   0.3815033400000000  0.1771284900000000  0.4561382200000000   0.6184966599999999  0.6771284900000001  0.0438617800000000   0.6184966599999999  0.8228715100000000  0.5438617800000001   0.0969895300000000  0.1974874900000000  0.5382783900000000   0.9030104700000000  0.8025125100000000  0.4617216100000000   0.0969895300000000  0.3025125100000000  0.0382783900000000   0.9030104700000000  0.6974874900000000  0.9617216100000000   0.6256109000000001  0.4120136500000000  0.2916756900000000   0.3743891000000000  0.9120136500000000  0.2083243100000000   0.3743891000000000  0.5879863500000000  0.7083243100000001   0.6256109000000001  0.0879863500000000  0.7916756899999999vasp-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