# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e70d1c77-5960-433d-b360-1d8c8c593ec5/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 Cs3Cr2Br9 / P6_3/mmc (194) / materials id 23451](https://mdr.nims.go.jp/datasets/fda5410e-8b98-4218-b8c5-c855b4eb7bc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 = 345.385300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cr Br Cs   1.0     7.5952204099999996    0.0000000000000000    0.0000000000000000    -3.7976102200000001    6.5776538400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.6306461299999988 Cr Br Cs   4  18   6Direct   0.3333333300000000  0.6666666700000000  0.3138417300000000   0.6666666700000000  0.3333333300000000  0.8138417300000000   0.6666666700000000  0.3333333300000000  0.6861582700000000   0.3333333300000000  0.6666666700000000  0.1861582700000000   0.8176786900000000  0.1823213100000000  0.6010509800000000   0.1823213100000000  0.8176786900000000  0.1010509800000000   0.1823213100000000  0.3646426100000000  0.1010509800000000   0.1823213100000000  0.8176786900000000  0.3989490200000000   0.6353573900000000  0.8176786900000000  0.1010509800000000   0.3646426100000000  0.1823213100000000  0.6010509800000000   0.0001004100000000  0.5000502200000000  0.2500000000000000   0.8176786900000000  0.6353573900000000  0.6010509800000000   0.5000502200000000  0.4999497800000000  0.7500000000000000   0.4999497800000000  0.9998995899999999  0.2500000000000000   0.5000502200000000  0.0001004100000000  0.7500000000000000   0.9998995899999999  0.4999497800000000  0.7500000000000000   0.3646426100000000  0.1823213100000000  0.8989490200000000   0.4999497800000000  0.5000502200000000  0.2500000000000000   0.8176786900000000  0.1823213100000000  0.8989490200000000   0.1823213100000000  0.3646426100000000  0.3989490200000000   0.6353573900000000  0.8176786900000000  0.3989490200000000   0.8176786900000000  0.6353573900000000  0.8989490200000000   0.6666666700000000  0.3333333300000000  0.0711378100000000   0.3333333300000000  0.6666666700000000  0.5711378100000000   0.6666666700000000  0.3333333300000000  0.4288621900000000   0.3333333300000000  0.6666666700000000  0.9288621900000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     3     3     1 0.000 0.000 0.000