# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c22ed472-8fc5-441f-b0f9-a9a0267611b6/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 BaMgO2 / P3_121 (152) / materials id 756018](https://mdr.nims.go.jp/datasets/434a5a22-f151-4279-a8e6-89f7c741b07b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</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 = 525.107700     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 = 525.107700     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 Mg O   1.0     5.9000351000000002    0.0000000000000000    0.0000000000000000    -2.9500175500000001    5.1095802800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7515700799999996 Ba Mg O   3   3   6Direct   0.3461167500000000  0.3461167500000000  0.5000000000000000   0.0000000000000000  0.6538832500000000  0.1666666700000000   0.6538832500000000  0.0000000000000000  0.8333333300000000   0.4230459000000000  0.4230459000000000  0.0000000000000000   0.0000000000000000  0.5769541000000000  0.6666666700000000   0.5769541000000000  0.0000000000000000  0.3333333300000000   0.4277955500000000  0.1281876400000000  0.1258341700000000   0.7003921000000000  0.5722044500000000  0.7925008300000000   0.8718123600000001  0.2996079000000000  0.4591675000000000   0.2996079000000000  0.8718123600000001  0.5408325000000000   0.1281876400000000  0.4277955500000000  0.8741658300000000   0.5722044500000000  0.7003921000000000  0.2074991700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     3 0.000 0.000 0.000