# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2862846a-068d-4b46-9901-ae21e527632f/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 TlCdBr3 / Pnma (62) / materials id 28219](https://mdr.nims.go.jp/datasets/064675db-9a41-4036-8fcd-d14a0f3d66e7)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Br Cd Tl   1.0     9.2546922699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0983283699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1733758499999993 Br Cd Tl  12   4   4Direct   0.5242578200000000  0.2500000000000000  0.3941149900000000   0.4757421800000000  0.7500000000000000  0.6058850099999999   0.0242578200000000  0.2500000000000000  0.1058850100000000   0.9757421800000000  0.7500000000000000  0.8941149900000001   0.6620378600000000  0.2500000000000000  0.9923350900000000   0.3379621400000000  0.7500000000000000  0.0076649100000000   0.1620378600000000  0.2500000000000000  0.5076649100000000   0.8379621400000000  0.7500000000000000  0.4923350900000000   0.7073696600000000  0.7500000000000000  0.2153186600000000   0.2926303400000000  0.2500000000000000  0.7846813400000000   0.2073696600000000  0.7500000000000000  0.2846813400000000   0.7926303400000000  0.2500000000000000  0.7153186600000000   0.6680146400000000  0.2500000000000000  0.5565999699999999   0.3319853600000000  0.7500000000000000  0.4434000300000000   0.1680146400000000  0.2500000000000000  0.9434000300000001   0.8319853600000000  0.7500000000000000  0.0565999700000000   0.9347388400000000  0.2500000000000000  0.3236979500000000   0.0652611600000000  0.7500000000000000  0.6763020500000000   0.4347388400000000  0.2500000000000000  0.1763020500000000   0.5652611599999999  0.7500000000000000  0.8236979500000000vasp-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