# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8aad650-435e-4e5d-9c52-4ea68c4c4c0e/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 TlGaBr4 / P2_1/c (14) / materials id 569348](https://mdr.nims.go.jp/datasets/be81532b-db46-482a-9ebe-75a5b23cce25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 Tl Ga Br   1.0    12.3323688400000009    0.0000000000000000   -0.0401066600000000     0.0000000000000000   10.7802874299999996    0.0000000000000000    -4.2056348699999999    0.0000000000000000   11.8963014800000000 Tl Ga Br   8   8  32Direct   0.8073372200000000  0.8663386000000000  0.3746597600000000   0.8073372200000000  0.6336614000000000  0.8746597600000000   0.7032509300000001  0.1484021900000000  0.0203718200000000   0.2967490700000000  0.8515978100000000  0.9796281800000000   0.2967490700000000  0.6484021900000000  0.4796281800000000   0.1926627800000000  0.3663386000000000  0.1253402400000000   0.7032509300000001  0.3515978100000000  0.5203718200000000   0.1926627800000000  0.1336614000000000  0.6253402400000000   0.0188346700000000  0.3625010600000000  0.7887074900000000   0.9811653299999999  0.6374989400000000  0.2112925100000000   0.4953133700000000  0.5833437800000000  0.2771099000000000   0.5046866300000000  0.4166562200000000  0.7228901000000000   0.0188346700000000  0.1374989400000000  0.2887074900000000   0.9811653299999999  0.8625010600000000  0.7112925100000000   0.4953133700000000  0.9166562200000000  0.7771099000000000   0.5046866300000000  0.0833437800000000  0.2228901000000000   0.4680269900000000  0.7691333499999999  0.3587085600000000   0.5319730100000000  0.2691333500000000  0.1412914400000000   0.6074379700000000  0.0752336600000000  0.4160885600000000   0.9992330600000000  0.8788084400000000  0.9008326799999999   0.8476047000000000  0.7917196900000000  0.1227293700000000   0.3071104500000000  0.0585012300000000  0.1846558300000000   0.8476047000000000  0.7082803100000000  0.6227293700000001   0.1639866300000000  0.6772899100000001  0.1998492300000000   0.9176069300000000  0.0471006500000000  0.6112451500000000   0.6074379700000000  0.4247663400000000  0.9160885599999999   0.8360133700000000  0.3227100900000000  0.8001507700000000   0.8360133700000000  0.1772899100000000  0.3001507700000000   0.3071104500000000  0.4414987700000000  0.6846558300000001   0.9176069300000000  0.4528993500000000  0.1112451500000000   0.3925620300000000  0.5752336600000000  0.0839114400000000   0.1523953000000000  0.2917196900000000  0.3772706300000000   0.4225919600000000  0.0784188000000000  0.8615912300000000   0.3925620300000000  0.9247663400000000  0.5839114400000001   0.4225919600000000  0.4215812000000000  0.3615912300000000   0.4680269900000000  0.7308666500000001  0.8587085600000000   0.6928895500000001  0.9414987700000000  0.8153441700000000   0.5319730100000000  0.2308666500000000  0.6412914400000000   0.0823930700000000  0.9528993500000000  0.3887548500000000   0.0823930700000000  0.5471006500000000  0.8887548500000000   0.1523953000000000  0.2082803100000000  0.8772706299999999   0.0007669400000000  0.3788084400000000  0.5991673200000001   0.9992330600000000  0.6211915600000000  0.4008326800000000   0.1639866300000000  0.8227100899999999  0.6998492300000000   0.0007669400000000  0.1211915600000000  0.0991673200000000   0.6928895500000001  0.5585012300000001  0.3153441700000000   0.5774080400000000  0.5784188000000000  0.6384087700000001   0.5774080400000000  0.9215812000000000  0.1384087700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2 0.000 0.000 0.000