# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d813f97-e565-45cd-9819-2ebd99b733b4/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 TlAuCl4 / C2/c (15) / materials id 28368](https://mdr.nims.go.jp/datasets/cafff2d2-2b9c-4342-b232-cc13795688e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  24</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 = 341.213600     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 Cl Au Tl   1.0    11.8838453699999995    0.0000000000000000    0.0658069500000000     0.0000000000000000    5.7084090200000004    0.0000000000000000    -1.8553097800000000    0.0000000000000000    9.5612527200000006 Cl Au Tl  16   4   4Direct   0.2675119400000000  0.5469697200000000  0.8470653800000000   0.2324880600000000  0.0469697200000000  0.6529346200000000   0.2324880600000000  0.9530302800000000  0.1529346200000000   0.2675119400000000  0.4530302800000000  0.3470653800000000   0.0560768700000000  0.7461562100000000  0.4285166800000000   0.4439231300000000  0.2461562100000000  0.0714833200000000   0.4439231300000000  0.7538437900000000  0.5714833200000000   0.0560768700000000  0.2538437900000000  0.9285166800000000   0.7675119400000000  0.0469697200000000  0.8470653800000000   0.7324880600000000  0.5469697200000000  0.6529346200000000   0.7324880600000000  0.4530302800000000  0.1529346200000000   0.7675119400000000  0.9530302800000000  0.3470653800000000   0.5560768700000001  0.2461562100000000  0.4285166800000000   0.9439231300000001  0.7461562100000000  0.0714833200000000   0.9439231300000001  0.2538437900000000  0.5714833200000000   0.5560768700000001  0.7538437900000000  0.9285166800000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7640589300000000  0.7500000000000000   0.0000000000000000  0.2359410700000000  0.2500000000000000   0.5000000000000000  0.2640589300000000  0.7500000000000000   0.5000000000000000  0.7359410700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2 0.000 0.000 0.000