# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5660d901-a670-4316-983b-125fa12f7aec/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 TlCdI3 / Pnma (62) / materials id 27252](https://mdr.nims.go.jp/datasets/248dc21f-4d1d-49f4-b153-98a7b0a21947)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 = 356.636800     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 Cd I Tl   1.0     9.8961736100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3673555400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0204942300000006 Cd I Tl   4  12   4Direct   0.6682046600000000  0.2500000000000000  0.0557387000000000   0.3317953400000000  0.7500000000000000  0.9442613000000000   0.1682046600000000  0.2500000000000000  0.4442613000000000   0.8317953400000000  0.7500000000000000  0.5557387000000000   0.9772248900000000  0.7500000000000000  0.3911789000000000   0.0227751100000000  0.2500000000000000  0.6088211000000000   0.4772248900000000  0.7500000000000000  0.1088211000000000   0.5227751100000000  0.2500000000000000  0.8911789000000000   0.8400018499999999  0.7500000000000000  0.9886032900000000   0.1599981500000000  0.2500000000000000  0.0113967100000000   0.3400018500000000  0.7500000000000000  0.5113967100000000   0.6599981500000001  0.2500000000000000  0.4886032900000000   0.7032929800000001  0.7500000000000000  0.7159434300000000   0.2967070200000000  0.2500000000000000  0.2840565700000000   0.2032929800000000  0.7500000000000000  0.7840565700000000   0.7967070199999999  0.2500000000000000  0.2159434300000000   0.9358985100000000  0.2500000000000000  0.8238902400000000   0.0641014900000000  0.7500000000000000  0.1761097600000000   0.4358985100000000  0.2500000000000000  0.6761097600000000   0.5641014900000000  0.7500000000000000  0.3238902400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     1 0.000 0.000 0.000