# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53a623d1-4250-448d-a024-14cfce19cacd/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 Te3Cl2 / P2_1/c (14) / materials id 27628](https://mdr.nims.go.jp/datasets/3bbd7803-47ad-4934-b717-e721c776190a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Te   1.0     7.0520492199999998    0.0000000000000000    0.1957820600000000     0.0000000000000000    8.5382934800000001    0.0000000000000000    -5.5196499399999999    0.0000000000000000    9.7817682599999998 Cl Te   8  12Direct   0.2176576400000000  0.4904058800000000  0.6673241200000000   0.7823423600000000  0.9904058800000000  0.8326758800000000   0.7823423600000000  0.5095941200000000  0.3326758800000000   0.2176576400000000  0.0095941200000000  0.1673241200000000   0.7580881300000000  0.0021919000000000  0.5121133700000000   0.2419118700000000  0.5021919000000000  0.9878866300000000   0.2419118700000000  0.9978081000000000  0.4878866300000000   0.7580881300000000  0.4978081000000000  0.0121133700000000   0.3057249400000000  0.3348265500000000  0.3621126100000000   0.6942750600000001  0.8348265500000001  0.1378873900000000   0.6942750600000001  0.6651734499999999  0.6378873899999999   0.3057249400000000  0.1651734500000000  0.8621126100000001   0.6880401600000000  0.3517058100000000  0.6667159300000001   0.3119598400000000  0.8517058100000000  0.8332840699999999   0.3119598400000000  0.6482941900000000  0.3332840700000000   0.6880401600000000  0.1482941900000000  0.1667159300000000   0.9939753500000000  0.2441869400000000  0.5847967400000000   0.0060246500000000  0.7441869400000001  0.9152032600000000   0.0060246500000000  0.7558130600000000  0.4152032600000000   0.9939753500000000  0.2558130600000000  0.0847967400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2     2 0.000 0.000 0.000