# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bc8921f-d5f9-4da6-a373-d777369c55ad/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 CsTaI6 / C2/c (15) / materials id 606510](https://mdr.nims.go.jp/datasets/ec7b2698-e10f-45f5-8188-59f5161410aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  96</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 = 290.767100     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 I   1.0    13.3453356500000009    0.0000000000000000    0.0068262900000000     0.0000000000000000    7.0440579400000001    0.0000000000000000    -2.7053098300000000    0.0000000000000000   13.3971900300000009 Cs Ta I   4   4  24Direct   0.5000000000000000  0.5814212900000000  0.7500000000000000   0.5000000000000000  0.4185787100000000  0.2500000000000000   0.0000000000000000  0.0814212900000000  0.7500000000000000   0.0000000000000000  0.9185787100000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5711171600000000  0.9024836600000000  0.3954902400000000   0.5711171600000000  0.0975163400000000  0.8954902400000000   0.4288828400000000  0.9024836600000000  0.1045097600000000   0.7114194300000001  0.9095239900000001  0.6719764800000000   0.2885805700000000  0.0904760100000000  0.3280235200000000   0.3529686300000000  0.5711190800000000  0.4658915900000000   0.6470313700000000  0.4288809200000000  0.5341084100000000   0.4288828400000000  0.0975163400000000  0.6045097600000000   0.3529686300000000  0.4288809200000000  0.9658915900000000   0.2885805700000000  0.9095239900000001  0.8280235200000000   0.7114194300000001  0.0904760100000000  0.1719764800000000   0.6470313700000000  0.5711190800000000  0.0341084100000000   0.0711171600000000  0.4024836600000000  0.3954902400000000   0.0711171600000000  0.5975163400000000  0.8954902400000000   0.9288828400000000  0.4024836600000000  0.1045097600000000   0.2114194300000000  0.4095239900000000  0.6719764800000000   0.7885805700000000  0.5904760099999999  0.3280235200000000   0.8529686300000000  0.0711190800000000  0.4658915900000000   0.1470313700000000  0.9288809200000000  0.5341084100000000   0.9288828400000000  0.5975163400000000  0.6045097600000000   0.8529686300000000  0.9288809200000000  0.9658915900000000   0.7885805700000000  0.4095239900000000  0.8280235200000000   0.2114194300000000  0.5904760099999999  0.1719764800000000   0.1470313700000000  0.0711190800000000  0.0341084100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 290.767100     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     1     3     1 0.000 0.000 0.000