# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d41c0e6d-c801-48e9-b189-3b759e13545d/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 HN / Pmna (53) / materials id 23922](https://mdr.nims.go.jp/datasets/2b56bbb2-00b6-4084-b11b-0cb806a8fafe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell H N   1.0     8.8674657799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7650243600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4185716399999997 H N  16  16Direct   0.6624338400000001  0.3925318000000000  0.2058478600000000   0.8375661599999999  0.3925318000000000  0.2941521400000000   0.8375661599999999  0.6074682000000000  0.7058478600000000   0.6624338400000001  0.6074682000000000  0.7941521400000000   0.3375661600000000  0.6074682000000000  0.7941521400000000   0.1624338400000000  0.6074682000000000  0.7058478600000000   0.1624338400000000  0.3925318000000000  0.2941521400000000   0.3375661600000000  0.3925318000000000  0.2058478600000000   0.7087628000000000  0.7147319000000000  0.3420543700000000   0.7912372000000000  0.7147319000000000  0.1579456300000000   0.7912372000000000  0.2852681000000000  0.8420543700000001   0.7087628000000000  0.2852681000000000  0.6579456299999999   0.2912372000000000  0.2852681000000000  0.6579456299999999   0.2087628000000000  0.2852681000000000  0.8420543700000001   0.2087628000000000  0.7147319000000000  0.1579456300000000   0.2912372000000000  0.7147319000000000  0.3420543700000000   0.7500000000000000  0.5527749200000001  0.2500000000000000   0.7500000000000000  0.4472250800000000  0.7500000000000000   0.2500000000000000  0.4472250800000000  0.7500000000000000   0.2500000000000000  0.5527749200000001  0.2500000000000000   0.5000000000000000  0.8634717400000000  0.8734322200000000   0.0000000000000000  0.8634717400000000  0.6265677800000000   0.0000000000000000  0.1365282600000000  0.3734322200000000   0.5000000000000000  0.1365282600000000  0.1265677800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6334248700000000  0.0000000000000000  0.5000000000000000   0.8665751300000000  0.0000000000000000  0.0000000000000000   0.3665751300000000  0.0000000000000000  0.5000000000000000   0.1334248700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     5     2 0.000 0.000 0.000