# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2d5b4ab-a29c-4f61-8c62-4440d204ecb6/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 Tl4CdI6 / P4/mnc (128) / materials id 570339](https://mdr.nims.go.jp/datasets/988b79c7-cace-4e68-94bb-ffd0f6ecc134)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Tl Cd I   1.0     8.9718221299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9718221299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5692528499999998 Tl Cd I   8   2  12Direct   0.1462768100000000  0.3537231900000000  0.2500000000000000   0.8537231900000000  0.6462768100000000  0.7500000000000000   0.1462768100000000  0.3537231900000000  0.7500000000000000   0.3537231900000000  0.8537231900000000  0.2500000000000000   0.3537231900000000  0.8537231900000000  0.7500000000000000   0.8537231900000000  0.6462768100000000  0.2500000000000000   0.6462768100000000  0.1462768100000000  0.2500000000000000   0.6462768100000000  0.1462768100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8130708799999999  0.3589332800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2966590100000000   0.0000000000000000  0.0000000000000000  0.7033409900000001   0.1410667200000000  0.6869291200000001  0.0000000000000000   0.6869291200000001  0.8589332800000000  0.0000000000000000   0.1869291200000000  0.6410667200000000  0.5000000000000000   0.3589332800000000  0.1869291200000000  0.5000000000000000   0.6410667200000000  0.8130708799999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2033409900000000   0.3130708800000000  0.1410667200000000  0.0000000000000000   0.8589332800000000  0.3130708800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7966590099999999vasp-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     2     2 0.000 0.000 0.000