# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/036036f6-4020-4a2d-b9f2-0dbf89d72de7/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 Cs2LaTa6(Br5O)3 / P-31c (163) / materials id 572512](https://mdr.nims.go.jp/datasets/865075e3-31a0-49ab-bf3a-1ae339da8752)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>  30</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La Ta Br O   1.0     9.4677200100000007    0.0000000000000000    0.0000000000000000    -4.7338600099999999    8.1992860400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0558534799999997 Cs La Ta Br O   4   2  12  30   6Direct   0.6666666700000000  0.3333333300000000  0.0446552200000000   0.3333333300000000  0.6666666700000000  0.9553447800000000   0.6666666700000000  0.3333333300000000  0.4553447800000000   0.3333333300000000  0.6666666700000000  0.5446552200000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.1895000700000000  0.0159753600000000  0.8137078000000000   0.9840246400000000  0.1735247000000000  0.8137078000000000   0.8104999300000000  0.8264753000000000  0.3137078000000000   0.9840246400000000  0.8104999300000000  0.6862922000000000   0.0159753600000000  0.1895000700000000  0.3137078000000000   0.1735247000000000  0.9840246400000000  0.3137078000000000   0.1895000700000000  0.1735247000000000  0.6862922000000000   0.8264753000000000  0.8104999300000000  0.8137078000000000   0.0159753600000000  0.8264753000000000  0.1862922000000000   0.8264753000000000  0.0159753600000000  0.6862922000000000   0.8104999300000000  0.9840246400000000  0.1862922000000000   0.1735247000000000  0.1895000700000000  0.1862922000000000   0.5288458600000000  0.9263057900000000  0.1179335000000000   0.3974599300000000  0.9263057900000000  0.3820665000000000   0.2047644700000000  0.2225790800000000  0.9132544200000000   0.4711541400000000  0.3974599300000000  0.6179335000000000   0.7853299000000000  0.2146701000000000  0.2500000000000000   0.0736942100000000  0.4711541400000000  0.3820665000000000   0.5288458600000000  0.6025400700000000  0.3820665000000000   0.2047644700000000  0.9821854000000000  0.5867455800000000   0.0178146000000000  0.2225790800000000  0.5867455800000000   0.9821854000000000  0.2047644700000000  0.0867455800000000   0.2225790800000000  0.2047644700000000  0.4132544200000000   0.4711541400000000  0.0736942100000000  0.8820665000000000   0.7952355300000000  0.7774209200000000  0.0867455800000000   0.4293401900000000  0.2146701000000000  0.2500000000000000   0.5706598100000000  0.7853299000000000  0.7500000000000000   0.6025400700000000  0.0736942100000000  0.6179335000000000   0.7853299000000000  0.5706598100000000  0.2500000000000000   0.7774209200000000  0.7952355300000000  0.5867455800000000   0.0736942100000000  0.6025400700000000  0.1179335000000000   0.2146701000000000  0.4293401900000000  0.7500000000000000   0.9263057900000000  0.5288458600000000  0.6179335000000000   0.0178146000000000  0.7952355300000000  0.9132544200000000   0.2225790800000000  0.0178146000000000  0.0867455800000000   0.6025400700000000  0.5288458600000000  0.8820665000000000   0.3974599300000000  0.4711541400000000  0.1179335000000000   0.9821854000000000  0.7774209200000000  0.4132544200000000   0.7952355300000000  0.0178146000000000  0.4132544200000000   0.2146701000000000  0.7853299000000000  0.7500000000000000   0.9263057900000000  0.3974599300000000  0.8820665000000000   0.7774209200000000  0.9821854000000000  0.9132544200000000   0.1816128300000000  0.3632256700000000  0.2500000000000000   0.6367743299999999  0.8183871700000001  0.2500000000000000   0.1816128300000000  0.8183871700000001  0.2500000000000000   0.8183871700000001  0.1816128300000000  0.7500000000000000   0.8183871700000001  0.6367743299999999  0.7500000000000000   0.3632256700000000  0.1816128300000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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