# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99fbd8cb-fb11-4cd9-92cb-5d17f2ed65a4/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 Li6WN4 / P4_2/nmc (137) / materials id 3503](https://mdr.nims.go.jp/datasets/771859fd-84c4-4b30-bd5d-0dfa7e667d06)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   4</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li N W   1.0     6.6301872800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6301872800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8782653800000002 Li N W  12   8   2Direct   0.2872855000000000  0.7127144999999999  0.5000000000000000   0.7872855000000000  0.7872855000000000  0.0000000000000000   0.2127145000000000  0.2127145000000000  0.0000000000000000   0.7127144999999999  0.2872855000000000  0.5000000000000000   0.2127145000000000  0.7872855000000000  0.0000000000000000   0.7127144999999999  0.7127144999999999  0.5000000000000000   0.2872855000000000  0.2872855000000000  0.5000000000000000   0.7872855000000000  0.2127145000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.9213325300000000   0.0000000000000000  0.5000000000000000  0.4213325300000000   0.5000000000000000  0.0000000000000000  0.0786674700000000   0.5000000000000000  0.0000000000000000  0.5786674700000001   0.2573261400000000  0.5000000000000000  0.2002069200000000   0.7426738600000000  0.5000000000000000  0.2002069200000000   0.0000000000000000  0.2426738600000000  0.7002069200000001   0.0000000000000000  0.7573261400000000  0.7002069200000001   0.5000000000000000  0.2573261400000000  0.7997930799999999   0.2426738600000000  0.0000000000000000  0.2997930800000000   0.7573261400000000  0.0000000000000000  0.2997930800000000   0.5000000000000000  0.7426738600000000  0.7997930799999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000