# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f0c92ea-5ed1-4bb4-9876-1bd5fa11a0fe/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 H5NF2 / Pmna (53) / materials id 31043](https://mdr.nims.go.jp/datasets/49dbf932-2072-4309-8e03-f81bea99681e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 F   1.0     8.3492642700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6156735300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0201150400000003 H N F  20   4   8Direct   0.3420508300000000  0.3849437600000000  0.2970651200000000   0.1579491700000000  0.3849437600000000  0.2029348800000000   0.1579491700000000  0.6150562399999999  0.7970651200000000   0.3420508300000000  0.6150562399999999  0.7029348799999999   0.6579491700000000  0.6150562399999999  0.7029348799999999   0.8420508300000000  0.6150562399999999  0.7970651200000000   0.8420508300000000  0.3849437600000000  0.2029348800000000   0.6579491700000000  0.3849437600000000  0.2970651200000000   0.2053151500000000  0.7190167100000000  0.3456054700000000   0.2946848500000000  0.7190167100000000  0.1543945300000000   0.2946848500000000  0.2809832900000000  0.8456054700000000   0.2053151500000000  0.2809832900000000  0.6543945300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7946848500000000  0.7190167100000000  0.3456054700000000   0.7053151500000000  0.7190167100000000  0.1543945300000000   0.7053151500000000  0.2809832900000000  0.8456054700000000   0.7946848500000000  0.2809832900000000  0.6543945300000000   0.7500000000000000  0.5513166100000000  0.2500000000000000   0.7500000000000000  0.4486833900000000  0.7500000000000000   0.2500000000000000  0.4486833900000000  0.7500000000000000   0.2500000000000000  0.5513166100000000  0.2500000000000000   0.3628445700000000  0.0000000000000000  0.0000000000000000   0.1371554300000000  0.0000000000000000  0.5000000000000000   0.6371554300000000  0.0000000000000000  0.0000000000000000   0.8628445700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1275133100000000  0.1310414300000000   0.5000000000000000  0.1275133100000000  0.3689585700000000   0.5000000000000000  0.8724866900000000  0.6310414300000000   0.0000000000000000  0.8724866900000000  0.8689585700000000vasp-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