# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dfd6700-4299-4b9b-be12-b7598d36d895/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 Li2HN / Imma (74) / materials id 699284](https://mdr.nims.go.jp/datasets/10009c72-2c12-4121-9029-b4b71bad767e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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 Li H N   1.0     7.0410253999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0004038800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9392164100000002 Li H N  32  16  16Direct   0.5000000000000000  0.2500000000000000  0.1338740700000000   0.0000000000000000  0.2500000000000000  0.3661259300000000   0.0000000000000000  0.7500000000000000  0.1252602700000000   0.5000000000000000  0.7500000000000000  0.3747397300000000   0.0000000000000000  0.7500000000000000  0.3553870900000000   0.5000000000000000  0.7500000000000000  0.1446129100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7576927800000000  0.0160585200000000  0.8657646600000000   0.7423072200000000  0.0160585200000000  0.6342353400000000   0.7423072200000000  0.5160585200000001  0.3657646600000000   0.7576927800000000  0.5160585200000001  0.1342353400000000   0.7576927800000000  0.9839414800000000  0.1342353400000000   0.7423072200000000  0.9839414800000000  0.3657646600000000   0.7423072200000000  0.4839414800000000  0.6342353400000000   0.7576927800000000  0.4839414800000000  0.8657646600000000   0.0000000000000000  0.7500000000000000  0.6338740700000001   0.5000000000000000  0.7500000000000000  0.8661259299999999   0.5000000000000000  0.2500000000000000  0.6252602700000001   0.0000000000000000  0.2500000000000000  0.8747397299999999   0.5000000000000000  0.2500000000000000  0.8553870900000000   0.0000000000000000  0.2500000000000000  0.6446129100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2576927800000000  0.5160585200000001  0.3657646600000000   0.2423072200000000  0.5160585200000001  0.1342353400000000   0.2423072200000000  0.0160585200000000  0.8657646600000000   0.2576927800000000  0.0160585200000000  0.6342353400000000   0.2576927800000000  0.4839414800000000  0.6342353400000000   0.2423072200000000  0.4839414800000000  0.8657646600000000   0.2423072200000000  0.9839414800000000  0.1342353400000000   0.2576927800000000  0.9839414800000000  0.3657646600000000   0.5000000000000000  0.1111251400000000  0.3025958900000000   0.0000000000000000  0.1111251400000000  0.1974041100000000   0.5000000000000000  0.3888748600000000  0.3025958900000000   0.0000000000000000  0.3888748600000000  0.1974041100000000   0.8335475900000000  0.7500000000000000  0.9426238800000000   0.6664524100000000  0.7500000000000000  0.5573761200000000   0.6664524100000000  0.2500000000000000  0.4426238800000000   0.8335475900000000  0.2500000000000000  0.0573761200000000   0.0000000000000000  0.6111251400000000  0.8025958900000000   0.5000000000000000  0.6111251400000000  0.6974041100000000   0.0000000000000000  0.8888748600000000  0.8025958900000000   0.5000000000000000  0.8888748600000000  0.6974041100000000   0.3335475900000000  0.2500000000000000  0.4426238800000000   0.1664524100000000  0.2500000000000000  0.0573761200000000   0.1664524100000000  0.7500000000000000  0.9426238800000000   0.3335475900000000  0.7500000000000000  0.5573761200000000   0.0000000000000000  0.9902502200000000  0.2583436500000000   0.5000000000000000  0.9902502200000000  0.2416563500000000   0.0000000000000000  0.5097497799999999  0.2583436500000000   0.5000000000000000  0.5097497799999999  0.2416563500000000   0.7189388800000001  0.2500000000000000  0.9912140000000000   0.7810611199999999  0.2500000000000000  0.5087860000000000   0.7810611199999999  0.7500000000000000  0.4912140000000000   0.7189388800000001  0.7500000000000000  0.0087860000000000   0.5000000000000000  0.4902502200000000  0.7583436500000000   0.0000000000000000  0.4902502200000000  0.7416563500000000   0.5000000000000000  0.0097497800000000  0.7583436500000000   0.0000000000000000  0.0097497800000000  0.7416563500000000   0.2189388800000000  0.7500000000000000  0.4912140000000000   0.2810611200000000  0.7500000000000000  0.0087860000000000   0.2810611200000000  0.2500000000000000  0.9912140000000000   0.2189388800000000  0.2500000000000000  0.5087860000000000vasp-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