# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ef3077e-f89f-4541-9ded-c16a7c341c65/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 BiPO4 / P2_1/m (11) / materials id 558798](https://mdr.nims.go.jp/datasets/c6fe283c-9ea3-4453-a43a-f472448a8e52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Bi P O   1.0     4.7171588199999999    0.0000000000000000   -0.0297088600000000     0.0000000000000000    7.1797645699999997    0.0000000000000000    -0.4351641700000000    0.0000000000000000    4.6947583499999999 Bi P O   2   2   8Direct   0.8649617300000000  0.2500000000000000  0.8638982200000000   0.1350382700000000  0.7500000000000000  0.1361017800000000   0.3458210200000000  0.2500000000000000  0.3439379900000000   0.6541789800000000  0.7500000000000000  0.6560620100000000   0.1906410700000000  0.4187952300000000  0.1894480600000000   0.6839220800000000  0.7500000000000000  0.3330742800000000   0.8093589300000000  0.9187952300000000  0.8105519400000000   0.8093589300000000  0.5812047700000000  0.8105519400000000   0.1906410700000000  0.0812047700000000  0.1894480600000000   0.3160779200000000  0.2500000000000000  0.6669257200000001   0.6683649899999999  0.2500000000000000  0.3121685600000000   0.3316350100000000  0.7500000000000000  0.6878314400000001vasp-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     4     3     4 0.000 0.000 0.000