# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e4750ce-2127-42fb-b149-e98a22a340cd/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 CsSn2Br5 / I4/mcm (140) / materials id 23467](https://mdr.nims.go.jp/datasets/387e6613-2e70-4dea-9fbc-aad18d55d429)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Br Sn Cs   1.0     8.2482914399999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2482914399999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4599823199999999 Br Sn Cs  20   8   4Direct   0.6566484500000001  0.8433515499999999  0.1257887500000000   0.1566484500000000  0.3433515500000000  0.3742112500000000   0.8433515499999999  0.6566484500000001  0.3742112500000000   0.3433515500000000  0.8433515499999999  0.3742112500000000   0.6566484500000001  0.1566484500000000  0.3742112500000000   0.1566484500000000  0.6566484500000001  0.1257887500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3433515500000000  0.1566484500000000  0.1257887500000000   0.8433515499999999  0.3433515500000000  0.1257887500000000   0.1566484500000000  0.3433515500000000  0.6257887500000000   0.6566484500000001  0.8433515499999999  0.8742112500000000   0.3433515500000000  0.1566484500000000  0.8742112500000000   0.8433515499999999  0.3433515500000000  0.8742112500000000   0.1566484500000000  0.6566484500000001  0.8742112500000000   0.6566484500000001  0.1566484500000000  0.6257887500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8433515499999999  0.6566484500000001  0.6257887500000000   0.3433515500000000  0.8433515499999999  0.6257887500000000   0.3302155000000000  0.1697845000000000  0.5000000000000000   0.8302155000000000  0.3302155000000000  0.5000000000000000   0.6697845000000000  0.1697845000000000  0.0000000000000000   0.1697845000000000  0.3302155000000000  0.0000000000000000   0.8302155000000000  0.6697845000000000  0.0000000000000000   0.3302155000000000  0.8302155000000000  0.0000000000000000   0.1697845000000000  0.6697845000000000  0.5000000000000000   0.6697845000000000  0.8302155000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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