# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8209064-5a35-4fd8-802a-47541777c6e7/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 BaLa2Cl8 / C2/m (12) / materials id 771973](https://mdr.nims.go.jp/datasets/dda75dbd-c41d-474b-8adc-ebce5d5c7331)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Ba La Cl   1.0     8.6415480099999993    0.0000000000000000   -0.0467521900000000     0.0000000000000000   12.6805588100000008    0.0000000000000000    -1.2409471999999999    0.0000000000000000    5.2618446199999998 Ba La Cl   2   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1804596200000000  0.5000000000000000   0.5000000000000000  0.8195403800000001  0.5000000000000000   0.0000000000000000  0.6804596199999999  0.5000000000000000   0.0000000000000000  0.3195403800000000  0.5000000000000000   0.1908736200000000  0.8693820999999999  0.5791620000000000   0.1908736200000000  0.1306179000000000  0.5791620000000000   0.3805747200000000  0.0000000000000000  0.1945494900000000   0.5000000000000000  0.7462207400000000  0.0000000000000000   0.5000000000000000  0.2537792600000000  0.0000000000000000   0.6194252800000000  0.0000000000000000  0.8054505100000000   0.8091263800000000  0.8693820999999999  0.4208380000000000   0.8091263800000000  0.1306179000000000  0.4208380000000000   0.6908736200000001  0.3693821000000000  0.5791620000000000   0.6908736200000001  0.6306179000000001  0.5791620000000000   0.8805747200000000  0.5000000000000000  0.1945494900000000   0.0000000000000000  0.2462207400000000  0.0000000000000000   0.0000000000000000  0.7537792600000000  0.0000000000000000   0.1194252800000000  0.5000000000000000  0.8054505100000000   0.3091263800000000  0.3693821000000000  0.4208380000000000   0.3091263800000000  0.6306179000000001  0.4208380000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     4 0.000 0.000 0.000