# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/deda519e-cd59-47d6-912b-e0a46b3e9b4e/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 GaBPbO4 / Pnma (62) / materials id 505743](https://mdr.nims.go.jp/datasets/62ca3b79-d583-41ce-839b-c07592e678a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Pb Ga O B   1.0     6.9521201799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9152373699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3147816199999998 Pb Ga O B   4   4  16   4Direct   0.9431468300000000  0.2500000000000000  0.3580869700000000   0.0568531700000000  0.7500000000000000  0.6419130300000000   0.4431468300000000  0.2500000000000000  0.1419130300000000   0.5568531700000000  0.7500000000000000  0.8580869700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1802587200000000  0.7500000000000000  0.0904416600000000   0.8197412800000000  0.2500000000000000  0.9095583400000000   0.6802587200000000  0.7500000000000000  0.4095583400000000   0.3197412800000000  0.2500000000000000  0.5904416600000000   0.8955285500000000  0.7500000000000000  0.8869707800000000   0.1044714500000000  0.2500000000000000  0.1130292200000000   0.3955285500000000  0.7500000000000000  0.6130292200000000   0.6044714500000000  0.2500000000000000  0.3869707800000000   0.8286429000000000  0.5465246000000000  0.1932087900000000   0.1713571000000000  0.0465246000000000  0.8067912100000000   0.3286429000000000  0.9534754000000000  0.3067912100000000   0.6713571000000000  0.4534754000000000  0.6932087900000000   0.1713571000000000  0.4534754000000000  0.8067912100000000   0.8286429000000000  0.9534754000000000  0.1932087900000000   0.6713571000000000  0.0465246000000000  0.6932087900000000   0.3286429000000000  0.5465246000000000  0.3067912100000000   0.2218102000000000  0.2500000000000000  0.7354255599999999   0.7781898000000000  0.7500000000000000  0.2645744400000000   0.7218102000000000  0.2500000000000000  0.7645744400000000   0.2781898000000000  0.7500000000000000  0.2354255600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000