# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6784a82-0c86-4ced-9011-bb4b06126466/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 K4BeAs2 / R-3m (166) / materials id 29584](https://mdr.nims.go.jp/datasets/df0fa4d2-2325-4e16-a976-d931713fa496)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Be K As   1.0     5.6363640600000000    0.0000000000000000    0.0000000000000000    -2.8181820300000000    4.8812344599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.7696809100000017 Be K As   3  12   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.0426252100000000   0.3333333300000000  0.6666666700000000  0.2907081200000000   0.6666666700000000  0.3333333300000000  0.1245403500000000   0.0000000000000000  0.0000000000000000  0.2087929800000000   0.0000000000000000  0.0000000000000000  0.3759585500000000   0.0000000000000000  0.0000000000000000  0.6240414500000000   0.3333333300000000  0.6666666700000000  0.4578736800000000   0.6666666700000000  0.3333333300000000  0.5421263200000002   0.6666666700000000  0.3333333300000000  0.7092918800000000   0.6666666700000000  0.3333333300000000  0.9573747900000000   0.0000000000000000  0.0000000000000000  0.7912070200000000   0.3333333300000000  0.6666666700000000  0.8754596500000000   0.0000000000000000  0.0000000000000000  0.0804708000000000   0.6666666700000000  0.3333333300000000  0.2528625300000000   0.6666666700000000  0.3333333300000000  0.4138041400000000   0.3333333300000000  0.6666666700000000  0.5861958600000000   0.3333333300000000  0.6666666700000000  0.7471374700000000   0.0000000000000000  0.0000000000000000  0.9195292000000000vasp-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     4     1 0.000 0.000 0.000