# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bbae231-72ef-4596-b70c-971db1411fc4/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 RbH2N / P2_1/m (11) / materials id 697144](https://mdr.nims.go.jp/datasets/611e402a-7996-41a5-9bd7-f9a0df3ccaee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Rb H N   1.0     4.8185997699999996    0.0000000000000000   -0.0412317300000000     0.0000000000000000    3.9331051299999999    0.0000000000000000    -0.9992770000000000    0.0000000000000000    6.3075403899999998 Rb H N   2   4   2Direct   0.7958282100000000  0.2500000000000000  0.6964580700000000   0.2041717900000000  0.7500000000000000  0.3035419300000000   0.6624689699999999  0.4528994100000000  0.1272871600000000   0.3375310300000000  0.9528994100000000  0.8727128399999999   0.3375310300000000  0.5471005900000000  0.8727128399999999   0.6624689699999999  0.0471005900000000  0.1272871600000000   0.7066826800000000  0.2500000000000000  0.2308415600000000   0.2933173200000000  0.7500000000000000  0.7691584400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     3 0.000 0.000 0.000