# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7febaa96-d3e6-4473-b254-b9799b041276/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 TlCdCl3 / Pnma (62) / materials id 28218](https://mdr.nims.go.jp/datasets/2d13efd4-2d17-4631-957d-e13b76add92d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Cd Tl   1.0     8.8388425900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9290778199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6090306400000003 Cl Cd Tl  12   4   4Direct   0.5225016499999999  0.2500000000000000  0.3971560900000000   0.4774983500000000  0.7500000000000000  0.6028439100000000   0.0225016500000000  0.2500000000000000  0.1028439100000000   0.9774983500000000  0.7500000000000000  0.8971560900000000   0.6646314600000001  0.2500000000000000  0.9937321099999999   0.3353685400000000  0.7500000000000000  0.0062678900000000   0.1646314600000000  0.2500000000000000  0.5062678900000002   0.8353685399999999  0.7500000000000000  0.4937321100000000   0.7099905200000001  0.7500000000000000  0.2129183900000000   0.2900094800000000  0.2500000000000000  0.7870816100000000   0.2099905200000000  0.7500000000000000  0.2870816100000000   0.7900094799999999  0.2500000000000000  0.7129183900000000   0.6691943899999999  0.2500000000000000  0.5559090700000000   0.3308056100000000  0.7500000000000000  0.4440909300000000   0.1691943900000000  0.2500000000000000  0.9440909300000000   0.8308056100000000  0.7500000000000000  0.0559090700000000   0.9339240400000000  0.2500000000000000  0.3228339200000000   0.0660759600000000  0.7500000000000000  0.6771660800000000   0.4339240400000000  0.2500000000000000  0.1771660800000000   0.5660759600000000  0.7500000000000000  0.8228339200000000vasp-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     5     1 0.000 0.000 0.000