# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19228e30-db31-41b3-b97a-ef5c0d0c0cb9/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 La5TlTe8 / I-4 (82) / materials id 35907](https://mdr.nims.go.jp/datasets/b1e0d70e-3be7-4803-8b15-39403afb43b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   4</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 = 308.168900     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 La Te Tl   1.0     9.5993769699999998    0.0000000300000000    0.0000000000000000    -0.0000000300000000    9.5993769699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5560418299999998 La Te Tl  10  16   2Direct   0.6296450000000000  0.2519446000000000  0.6203452400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7480553999999999  0.6296450000000000  0.3796547600000000   0.8703550000000000  0.2480554000000000  0.1203452400000000   0.2519446000000000  0.3703550000000000  0.3796547600000000   0.1296450000000000  0.7519446000000000  0.1203452400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2480554000000000  0.1296450000000000  0.8796547600000000   0.3703550000000000  0.7480553999999999  0.6203452400000000   0.7519446000000000  0.8703550000000000  0.8796547600000000   0.9221324900000000  0.3243201800000000  0.4433937800000000   0.3339817100000000  0.4208007500000000  0.7044363499999999   0.8243201800000000  0.5778675099999999  0.0566062200000000   0.5778675099999999  0.1756798200000000  0.9433937800000000   0.9208007499999999  0.1660182900000000  0.7955636500000001   0.1756798200000000  0.4221324900000000  0.0566062200000000   0.5791992500000001  0.3339817100000000  0.2955636500000000   0.1660182900000000  0.0791992500000000  0.2044363500000000   0.4221324900000000  0.8243201800000000  0.9433937800000000   0.8339817100000000  0.9208007499999999  0.2044363500000000   0.3243201800000000  0.0778675100000000  0.5566062199999999   0.0778675100000000  0.6756798200000000  0.4433937800000000   0.4208007500000000  0.6660182900000000  0.2955636500000000   0.6756798200000000  0.9221324900000000  0.5566062199999999   0.0791992500000000  0.8339817100000000  0.7955636500000001   0.6660182900000000  0.5791992500000001  0.7044363499999999   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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