# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17345026-f3d4-491e-b8c5-9afa9bebd849/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 CuTe2Cl / P2_1/c (14) / materials id 30971](https://mdr.nims.go.jp/datasets/1e3f6fc5-a5ea-46f2-ab73-65bd5fc9b75c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 = 479.242400     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 = 479.242400     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 Cu Te   1.0     8.1036883300000007    0.0000000000000000   -0.0301766700000000     0.0000000000000000    4.9082033400000000    0.0000000000000000    -5.5267210200000001    0.0000000000000000   10.5785703499999997 Cl Cu Te   4   4   8Direct   0.9101366200000000  0.8901417900000000  0.6220162100000000   0.0898633800000000  0.3901417900000000  0.8779837900000000   0.0898633800000000  0.1098582100000000  0.3779837900000000   0.9101366200000000  0.6098582100000001  0.1220162100000000   0.1723878400000000  0.1395598000000000  0.7484797100000000   0.8276121600000000  0.6395598000000000  0.7515202900000000   0.8276121600000000  0.8604402000000000  0.2515202900000000   0.1723878400000000  0.3604402000000000  0.2484797100000000   0.4199576400000000  0.7871637300000001  0.8629262500000000   0.5800423600000000  0.2871637300000000  0.6370737500000000   0.5800423600000000  0.2128362700000000  0.1370737500000000   0.4199576400000000  0.7128362699999999  0.3629262500000000   0.7391338700000001  0.9888023500000001  0.8677262100000001   0.2608661300000000  0.4888023500000000  0.6322737899999999   0.2608661300000000  0.0111976500000000  0.1322737900000000   0.7391338700000001  0.5111976499999999  0.3677262100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4     2 0.000 0.000 0.000