# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b87054da-b7f2-4c4a-bee9-316d0a017dc6/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 K7NbAs4 / Pmn2_1 (31) / materials id 18361](https://mdr.nims.go.jp/datasets/2834271d-0e67-4aa7-a1fc-995b9f115c55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 K As Nb   1.0    10.2069301899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1322285200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2700613999999995 K As Nb  14   8   2Direct   0.7167660900000000  0.8340482000000000  0.7066839899999999   0.7832339100000000  0.1659518000000000  0.2066839900000000   0.2167660900000000  0.1659518000000000  0.2066839900000000   0.2832339100000000  0.8340482000000000  0.7066839899999999   0.7110873799999999  0.4660722300000000  0.8732057799999999   0.7889126200000001  0.5339277700000000  0.3732057800000000   0.2110873800000000  0.5339277700000000  0.3732057800000000   0.2889126200000000  0.4660722300000000  0.8732057799999999   0.5000000000000000  0.6612184000000000  0.1607574000000000   0.0000000000000000  0.3387816000000000  0.6607574000000001   0.0000000000000000  0.0352908600000000  0.8743796500000001   0.5000000000000000  0.9647091400000000  0.3743796500000000   0.0000000000000000  0.8987550500000000  0.3919548800000000   0.5000000000000000  0.1012449500000000  0.8919548800000000   0.0000000000000000  0.6823516400000000  0.6996405000000000   0.5000000000000000  0.3176483600000000  0.1996405000000000   0.7961461800000000  0.8079810700000000  0.0942826300000000   0.7038538200000000  0.1920189300000000  0.5942826299999999   0.2961461800000000  0.1920189300000000  0.5942826299999999   0.2038538200000000  0.8079810700000000  0.0942826300000000   0.5000000000000000  0.5901518600000000  0.5778448000000000   0.0000000000000000  0.4098481400000000  0.0778448000000000   0.0000000000000000  0.6745761100000001  0.9996879400000001   0.5000000000000000  0.3254238900000000  0.4996879400000000vasp-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     2     2     2 0.000 0.000 0.000