# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d03426bf-faae-472b-af10-25dbd3b7fc65/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 CsTa(CuTe2)2 / Pna2_1 (33) / materials id 505322](https://mdr.nims.go.jp/datasets/c280bb83-305c-453f-b02e-91449084b4fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</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/POSCAR-unitcell Cs Ta Cu Te   1.0     8.1537814700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.4645767099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9180567000000002 Cs Ta Cu Te   4   4   8  16Direct   0.2044490500000000  0.4382373000000000  0.0168996200000000   0.7955509500000000  0.5617627000000001  0.5168996200000000   0.2955509500000000  0.9382373000000001  0.5168996200000000   0.7044490500000000  0.0617627000000000  0.0168996200000000   0.2048370700000000  0.1474918600000000  0.2593952900000000   0.7951629300000000  0.8525081400000000  0.7593952900000001   0.2951629300000000  0.6474918599999999  0.7593952900000001   0.7048370700000000  0.3525081400000000  0.2593952900000000   0.4608486200000000  0.2475941300000000  0.2653946000000000   0.5391513800000001  0.7524058700000000  0.7653946000000000   0.0391513800000000  0.7475941300000000  0.7653946000000000   0.9608486200000000  0.2524058700000000  0.2653946000000000   0.2946513300000000  0.6468381100000000  0.2591772800000000   0.7053486700000000  0.3531618900000000  0.7591772800000001   0.2053486700000000  0.1468381100000000  0.7591772800000001   0.7946513300000000  0.8531618900000000  0.2591772800000000   0.4680929500000000  0.1437393900000000  0.5148489300000000   0.5319070500000000  0.8562606100000000  0.0148489300000000   0.0319070500000000  0.6437393900000000  0.0148489300000000   0.9680929500000000  0.3562606100000000  0.5148489300000000   0.4433346900000000  0.3505972700000000  0.5152795400000000   0.5566653100000001  0.6494027300000000  0.0152795400000000   0.0566653100000000  0.8505972700000000  0.0152795400000000   0.9433346900000000  0.1494027300000000  0.5152795400000000   0.2107785200000000  0.2522810900000000  0.9969934400000000   0.7892214800000000  0.7477189100000000  0.4969934400000000   0.2892214800000000  0.7522810900000000  0.4969934400000000   0.7107785200000001  0.2477189100000000  0.9969934400000000   0.1916532500000000  0.0431616200000000  0.0074113100000000   0.8083467500000000  0.9568383800000000  0.5074113099999999   0.3083467500000000  0.5431616200000000  0.5074113099999999   0.6916532500000000  0.4568383800000000  0.0074113100000000vasp-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     2     1     3 0.000 0.000 0.000