# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9b9c137-0ce6-424c-9516-44de34bf2f86/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 NaH2N / Fddd (70) / materials id 23850](https://mdr.nims.go.jp/datasets/c8841c45-79ed-4d86-a24e-d69bb5ff477a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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/POSCAR-unitcell H N Na   1.0     7.7619517099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0232463200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1348346599999992 H N Na  32  16  16Direct   0.9199983700000000  0.2855194700000000  0.1777216200000000   0.4199983700000000  0.7144805300000000  0.3222783800000000   0.5800016299999999  0.2855194700000000  0.3222783800000000   0.0800016300000000  0.7144805300000000  0.1777216200000000   0.8300016299999999  0.4644805300000000  0.0722783800000000   0.1699983700000000  0.5355194700000000  0.0722783800000000   0.6699983700000001  0.4644805300000000  0.4277216200000000   0.3300016300000000  0.5355194700000000  0.4277216200000000   0.9199983700000000  0.7855194700000000  0.6777216200000000   0.4199983700000000  0.2144805300000000  0.8222783800000000   0.5800016299999999  0.7855194700000000  0.8222783800000000   0.0800016300000000  0.2144805300000000  0.6777216200000000   0.8300016299999999  0.9644805300000000  0.5722783800000000   0.1699983700000000  0.0355194700000000  0.5722783800000000   0.6699983700000001  0.9644805300000000  0.9277216200000000   0.3300016300000000  0.0355194700000000  0.9277216200000000   0.4199983700000000  0.2855194700000000  0.6777216200000000   0.9199983700000000  0.7144805300000000  0.8222783800000000   0.0800016300000000  0.2855194700000000  0.8222783800000000   0.5800016299999999  0.7144805300000000  0.6777216200000000   0.3300016300000000  0.4644805300000000  0.5722783800000000   0.6699983700000001  0.5355194700000000  0.5722783800000000   0.1699983700000000  0.4644805300000000  0.9277216200000000   0.8300016299999999  0.5355194700000000  0.9277216200000000   0.4199983700000000  0.7855194700000000  0.1777216200000000   0.9199983700000000  0.2144805300000000  0.3222783800000000   0.0800016300000000  0.7855194700000000  0.3222783800000000   0.5800016299999999  0.2144805300000000  0.1777216200000000   0.3300016300000000  0.9644805300000000  0.0722783800000000   0.6699983700000001  0.0355194700000000  0.0722783800000000   0.1699983700000000  0.9644805300000000  0.4277216200000000   0.8300016299999999  0.0355194700000000  0.4277216200000000   0.2545718800000000  0.5000000000000000  0.0000000000000000   0.9954281200000000  0.7500000000000000  0.2500000000000000   0.7454281200000000  0.5000000000000000  0.0000000000000000   0.5045718800000000  0.7500000000000000  0.2500000000000000   0.2545718800000000  0.0000000000000000  0.5000000000000000   0.9954281200000000  0.2500000000000000  0.7500000000000000   0.7454281200000000  0.0000000000000000  0.5000000000000000   0.5045718800000000  0.2500000000000000  0.7500000000000000   0.7545718800000000  0.5000000000000000  0.5000000000000000   0.4954281200000000  0.7500000000000000  0.7500000000000000   0.2454281200000000  0.5000000000000000  0.5000000000000000   0.0045718800000000  0.7500000000000000  0.7500000000000000   0.7545718800000000  0.0000000000000000  0.0000000000000000   0.4954281200000000  0.2500000000000000  0.2500000000000000   0.2454281200000000  0.0000000000000000  0.0000000000000000   0.0045718800000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.1026527800000000   0.7500000000000000  0.7500000000000000  0.3973472200000000   0.5000000000000000  0.5000000000000000  0.1473472200000000   0.0000000000000000  0.5000000000000000  0.3526527800000000   0.7500000000000000  0.2500000000000000  0.6026527800000000   0.7500000000000000  0.2500000000000000  0.8973472200000000   0.5000000000000000  0.0000000000000000  0.6473472200000000   0.0000000000000000  0.0000000000000000  0.8526527800000000   0.2500000000000000  0.7500000000000000  0.6026527800000000   0.2500000000000000  0.7500000000000000  0.8973472200000000   0.0000000000000000  0.5000000000000000  0.6473472200000000   0.5000000000000000  0.5000000000000000  0.8526527800000000   0.2500000000000000  0.2500000000000000  0.1026527800000000   0.2500000000000000  0.2500000000000000  0.3973472200000000   0.0000000000000000  0.0000000000000000  0.1473472200000000   0.5000000000000000  0.0000000000000000  0.3526527800000000vasp-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     2     2     2 0.000 0.000 0.000