# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae14528b-d2fe-44fa-b831-6b1843de193b/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 CsErTa6Cl18 / P-31c (163) / materials id 568606](https://mdr.nims.go.jp/datasets/bb202a07-2460-422c-83fa-f2eb8cf268cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   2</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/POSCAR-unitcell Cs Er Ta Cl   1.0     9.1912705700000004    0.0000000000000000    0.0000000000000000    -4.5956352799999998    7.9598738000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1008287800000005 Cs Er Ta Cl   2   2  12  36Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.0412185500000000  0.1966139200000000  0.0680941500000000   0.1553953600000000  0.9587814500000000  0.0680941500000000   0.8033860800000000  0.9587814500000000  0.4319058500000000   0.8446046400000000  0.0412185500000000  0.9319058500000000   0.8446046400000000  0.8033860800000000  0.5680941500000001   0.1966139200000000  0.0412185500000000  0.5680941500000001   0.9587814500000000  0.1553953600000000  0.5680941500000001   0.0412185500000000  0.8446046400000000  0.4319058500000000   0.1553953600000000  0.1966139200000000  0.4319058500000000   0.1966139200000000  0.1553953600000000  0.9319058500000000   0.8033860800000000  0.8446046400000000  0.0680941500000000   0.9587814500000000  0.8033860800000000  0.9319058500000000   0.1880107600000000  0.9514559200000000  0.8382956000000000   0.8611124200000000  0.5798746100000001  0.4990746000000000   0.2365548300000000  0.1880107600000000  0.1617044000000000   0.7187621799999999  0.5798746100000001  0.0009254000000000   0.1880107600000000  0.2365548300000000  0.6617044000000001   0.2812378200000000  0.8611124200000000  0.5009254000000001   0.7187621799999999  0.1388875800000000  0.4990746000000000   0.3591753500000000  0.9108845300000000  0.1614363800000000   0.1388875800000000  0.4201253900000000  0.5009254000000001   0.6408246500000000  0.0891154700000000  0.8385636200000000   0.4482908200000000  0.3591753500000000  0.8385636200000000   0.8119892399999999  0.0485440800000000  0.1617044000000000   0.5798746100000001  0.8611124200000000  0.9990746000000000   0.0891154700000000  0.6408246500000000  0.3385636200000000   0.1388875800000000  0.7187621799999999  0.9990746000000000   0.4201253900000000  0.2812378200000000  0.4990746000000000   0.0485440800000000  0.2365548300000000  0.8382956000000000   0.2812378200000000  0.4201253900000000  0.9990746000000000   0.8119892399999999  0.7634451700000000  0.3382956000000000   0.9514559200000000  0.1880107600000000  0.3382956000000000   0.3591753500000000  0.4482908200000000  0.3385636200000000   0.7634451700000000  0.9514559200000000  0.6617044000000001   0.5517091800000000  0.9108845300000000  0.3385636200000000   0.9514559200000000  0.7634451700000000  0.1617044000000000   0.4201253900000000  0.1388875800000000  0.0009254000000000   0.0485440800000000  0.8119892399999999  0.6617044000000001   0.5517091800000000  0.6408246500000000  0.1614363800000000   0.9108845300000000  0.3591753500000000  0.6614363800000000   0.6408246500000000  0.5517091800000000  0.6614363800000000   0.4482908200000000  0.0891154700000000  0.6614363800000000   0.2365548300000000  0.0485440800000000  0.3382956000000000   0.9108845300000000  0.5517091800000000  0.8385636200000000   0.5798746100000001  0.7187621799999999  0.5009254000000001   0.8611124200000000  0.2812378200000000  0.0009254000000000   0.7634451700000000  0.8119892399999999  0.8382956000000000   0.0891154700000000  0.4482908200000000  0.1614363800000000vasp-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     2     2     1 0.000 0.000 0.000