# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e69f215-5f0d-40ac-97ca-5c76b780f4ee/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 Pd(PbBr3)2 / P2_1/c (14) / materials id 28983](https://mdr.nims.go.jp/datasets/65b5e513-8745-40fa-b116-d94a21c59a83)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 = 326.202500     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 Br Pd Pb   1.0     9.3811303400000003    0.0000000000000000   -0.0086293700000000     0.0000000000000000    6.5843977300000001    0.0000000000000000    -0.1070191500000000    0.0000000000000000    8.2564529499999999 Br Pd Pb  12   2   4Direct   0.4421271100000000  0.3488157400000000  0.8293907300000000   0.5578728900000001  0.8488157400000000  0.6706092699999999   0.5578728900000001  0.6511842600000000  0.1706092700000000   0.4421271100000000  0.1511842600000000  0.3293907300000000   0.0519988000000000  0.3054070600000000  0.8432024300000001   0.9480012000000000  0.8054070600000001  0.6567975699999999   0.2460278400000000  0.6135258500000000  0.4750634200000000   0.7539721600000000  0.1135258500000000  0.0249365800000000   0.7539721600000000  0.3864741500000000  0.5249365800000000   0.2460278400000000  0.8864741500000000  0.9750634200000000   0.0519988000000000  0.1945929400000000  0.3432024300000000   0.9480012000000000  0.6945929399999999  0.1567975700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2749771400000000  0.0450709100000000  0.6190485299999999   0.7250228599999999  0.5450709100000000  0.8809514700000000   0.7250228599999999  0.9549290900000000  0.3809514700000000   0.2749771400000000  0.4549290900000000  0.1190485300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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     3     2 0.000 0.000 0.000