# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3efcf36d-a697-4596-95a7-0498acb24510/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 Rb7NbAs4 / Pmn2_1 (31) / materials id 18440](https://mdr.nims.go.jp/datasets/de262ddd-607f-4e92-95af-32826e14c157)

## 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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  56</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 As Rb Nb   1.0    10.5911639199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4736182899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5760522399999992 As Rb Nb   8  14   2Direct   0.0000000000000000  0.1825608500000000  0.7092445900000000   0.5000000000000000  0.8174391500000000  0.2092445900000000   0.0000000000000000  0.9180277100000001  0.0749725000000000   0.5000000000000000  0.0819722900000000  0.5749725000000000   0.1968197300000000  0.3026606000000000  0.0910977800000000   0.3031802700000000  0.6973393999999999  0.5910977800000000   0.6968197300000001  0.6973393999999999  0.5910977800000000   0.8031802700000000  0.3026606000000000  0.0910977800000000   0.0000000000000000  0.5319933600000000  0.8760011800000000   0.7145912600000000  0.3335610700000000  0.7057762200000000   0.0000000000000000  0.3962502500000000  0.3938484200000000   0.5000000000000000  0.4680066400000000  0.3760011800000000   0.2896543000000000  0.9678556300000000  0.8754119600000000   0.5000000000000000  0.6037497500000000  0.8938484200000000   0.0000000000000000  0.8384645400000000  0.6629044900000001   0.5000000000000000  0.1615354600000000  0.1629044900000000   0.2145912600000000  0.6664389300000000  0.2057762200000000   0.2103457000000000  0.0321443700000000  0.3754119600000000   0.7896543000000000  0.0321443700000000  0.3754119600000000   0.7103457000000000  0.9678556300000000  0.8754119600000000   0.2854087400000000  0.3335610700000000  0.7057762200000000   0.7854087400000000  0.6664389300000000  0.2057762200000000   0.0000000000000000  0.1737857400000000  0.9995569200000000   0.5000000000000000  0.8262142600000000  0.4995569200000000vasp-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