# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e5caa2c-bff2-4fc4-863a-b0936af5467b/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 GeBr2 / P2_1/c (14) / materials id 541610](https://mdr.nims.go.jp/datasets/f94c878b-5246-4514-b5bf-6ddb7d4367d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 Ge Br   1.0    13.1586227099999995    0.0000000000000000    0.2029774400000000     0.0000000000000000    7.9365724899999996    0.0000000000000000    -1.3043196399999999    0.0000000000000000    6.7462908400000003 Ge Br   8  16Direct   0.9999787900000000  0.1250097800000000  0.7499046100000000   0.0000212100000000  0.6250097800000001  0.7500953900000000   0.0000212100000000  0.8749902200000000  0.2500953900000000   0.9999787900000000  0.3749902200000000  0.2499046100000000   0.5000119000000001  0.3749953500000000  0.7500912800000000   0.4999881000000000  0.8749953500000001  0.7499087200000000   0.4999881000000000  0.6250046499999999  0.2499087200000000   0.5000119000000001  0.1250046500000000  0.2500912800000000   0.6236751600000000  0.1248506400000000  0.6248304200000000   0.3763248400000000  0.6248506400000000  0.8751695800000000   0.3763248400000000  0.8751493600000000  0.3751695800000000   0.6236751600000000  0.3751493600000000  0.1248304200000000   0.1236221400000000  0.3748499600000000  0.6245875900000000   0.8763778600000000  0.8748499600000000  0.8754124100000000   0.8763778600000000  0.6251500400000001  0.3754124100000000   0.1236221400000000  0.1251500400000000  0.1245875900000000   0.8763214400000000  0.3751536000000000  0.8751807000000000   0.1236785600000000  0.8751536000000000  0.6248193000000000   0.1236785600000000  0.6248464000000000  0.1248193000000000   0.8763214400000000  0.1248464000000000  0.3751807000000000   0.3763745200000000  0.1251471200000000  0.8754211300000000   0.6236254800000001  0.6251471200000001  0.6245788700000000   0.6236254800000001  0.8748528799999999  0.1245788700000000   0.3763745200000000  0.3748528800000000  0.3754211300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3 0.000 0.000 0.000