# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f900e044-717e-4b66-bb9b-f304cd9f3615/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 Li6MoN4 / P4_2/nmc (137) / materials id 8804](https://mdr.nims.go.jp/datasets/909cc72a-99ab-41ce-80c8-542623b46696)

## 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>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </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 Mo   1.0     6.6050164799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6050164799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8671396199999997 Li N Mo  12   8   2Direct   0.2866071200000000  0.2866071200000000  0.0000000000000000   0.2133928800000000  0.7866071200000000  0.5000000000000000   0.7866071200000000  0.2133928800000000  0.5000000000000000   0.7133928800000000  0.7133928800000000  0.0000000000000000   0.2133928800000000  0.2133928800000000  0.5000000000000000   0.2866071200000000  0.7133928800000000  0.0000000000000000   0.7133928800000000  0.2866071200000000  0.0000000000000000   0.7866071200000000  0.7866071200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.4200430100000000   0.0000000000000000  0.5000000000000000  0.9200430100000000   0.5000000000000000  0.0000000000000000  0.5799569900000000   0.5000000000000000  0.0000000000000000  0.0799569900000000   0.2579980500000000  0.5000000000000000  0.6982920100000001   0.7420019500000000  0.5000000000000000  0.6982920100000001   0.0000000000000000  0.2420019500000000  0.1982920100000000   0.0000000000000000  0.7579980500000000  0.1982920100000000   0.5000000000000000  0.2579980500000000  0.3017079900000000   0.2420019500000000  0.0000000000000000  0.8017079900000000   0.7579980500000000  0.0000000000000000  0.8017079900000000   0.5000000000000000  0.7420019500000000  0.3017079900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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