# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32577950-bda9-4e8d-ab5a-5b22858ae936/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 BaAs2 / Pc (7) / materials id 31243](https://mdr.nims.go.jp/datasets/66479aeb-7800-4389-9aaa-693f9218b124)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 As Ba   1.0     6.5553124900000004    0.0000000000000000    0.0002311400000000     0.0000000000000000   12.4207189200000006    0.0000000000000000    -4.9410399299999996    0.0000000000000000    6.3490012900000004 As Ba  12   6Direct   0.3291857200000000  0.5796437000000000  0.1531683500000000   0.3291857200000000  0.4203563000000000  0.6531683500000001   0.4750536400000000  0.3905932200000000  0.2160862900000000   0.4750536400000000  0.6094067800000000  0.7160862900000000   0.6195294600000000  0.6577192700000001  0.5026567300000000   0.6195294600000000  0.3422807300000000  0.0026567300000000   0.9914779200000000  0.0054357500000000  0.9818043400000001   0.9914779200000000  0.9945642500000000  0.4818043400000000   0.7787924400000000  0.1601275700000000  0.4612755200000000   0.7787924400000000  0.8398724300000000  0.9612755200000000   0.7421014200000000  0.1592313000000000  0.7594172700000000   0.7421014200000000  0.8407687000000000  0.2594172700000000   0.1714710800000000  0.7766560700000000  0.8172759500000000   0.1714710800000000  0.2233439300000000  0.3172759500000000   0.4449991400000000  0.9189342100000000  0.4569814400000000   0.4449991400000000  0.0810657900000000  0.9569814400000000   0.9012891900000000  0.5768911600000000  0.2519341200000000   0.9012891900000000  0.4231088400000000  0.7519341200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     3 0.000 0.000 0.000