# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94de92fc-7a89-4a9f-932c-9749124a89db/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 Na2Li(H2N)3 / P4_2/m (84) / materials id 604147](https://mdr.nims.go.jp/datasets/574ce639-8fb9-4405-997f-2cdf59341c2f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Na Li H N   1.0     6.1751130600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1751130600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8172688600000004 Na Li H N   8   4  24  12Direct   0.0000000000000000  0.5000000000000000  0.6416036100000000   0.5000000000000000  0.0000000000000000  0.8583963900000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.1416036100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.3583963900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.6542478500000000  0.6414537499999999  0.0000000000000000   0.3457521500000000  0.3585462500000000  0.0000000000000000   0.3585462500000000  0.6542478500000000  0.5000000000000000   0.6414537499999999  0.3457521500000000  0.5000000000000000   0.1614971900000000  0.1647634500000000  0.7712612599999999   0.3449030000000000  0.9519531000000000  0.3580813800000000   0.1647634500000000  0.8385028100000000  0.2712612600000000   0.6550970000000000  0.0480469000000000  0.3580813800000000   0.8385028100000000  0.8352365500000000  0.7712612599999999   0.6550970000000000  0.0480469000000000  0.6419186200000000   0.2421884000000000  0.6893859700000000  0.9248149000000000   0.3106140300000000  0.2421884000000000  0.4248149000000000   0.9519531000000000  0.6550970000000000  0.8580813800000000   0.8352365500000000  0.1614971900000000  0.7287387400000001   0.7578116000000000  0.3106140300000000  0.9248149000000000   0.8385028100000000  0.8352365500000000  0.2287387400000000   0.0480469000000000  0.3449030000000000  0.8580813800000000   0.9519531000000000  0.6550970000000000  0.1419186200000000   0.7578116000000000  0.3106140300000000  0.0751851000000000   0.6893859700000000  0.7578116000000000  0.5751851000000000   0.3449030000000000  0.9519531000000000  0.6419186200000000   0.1614971900000000  0.1647634500000000  0.2287387400000000   0.6893859700000000  0.7578116000000000  0.4248149000000000   0.1647634500000000  0.8385028100000000  0.7287387400000001   0.8352365500000000  0.1614971900000000  0.2712612600000000   0.3106140300000000  0.2421884000000000  0.5751851000000000   0.2421884000000000  0.6893859700000000  0.0751851000000000   0.0480469000000000  0.3449030000000000  0.1419186200000000   0.1974964300000000  0.2783108200000000  0.1617546800000000   0.7216891800000000  0.1974964300000000  0.6617546800000000   0.1974964300000000  0.2783108200000000  0.8382453200000000   0.8025035700000001  0.7216891800000000  0.8382453200000000   0.7216891800000000  0.1974964300000000  0.3382453200000000   0.2783108200000000  0.8025035700000001  0.6617546800000000   0.8025035700000001  0.7216891800000000  0.1617546800000000   0.6608302300000000  0.2758135900000000  0.0000000000000000   0.2758135900000000  0.3391697700000000  0.5000000000000000   0.7241864099999999  0.6608302300000000  0.5000000000000000   0.3391697700000000  0.7241864099999999  0.0000000000000000   0.2783108200000000  0.8025035700000001  0.3382453200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3     2 0.000 0.000 0.000