# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6109de8-f33c-460c-a980-4e38cd2dd46a/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 LiH2N / I-4 (82) / materials id 23702](https://mdr.nims.go.jp/datasets/a7bed593-c98d-4b50-87d7-7a8d4960c1d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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>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 H Li N   1.0     4.8876501000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8876501000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2138686100000005 H Li N  16   8   8Direct   0.0733517000000000  0.3305426200000000  0.6238934700000001   0.6694573800000000  0.0733517000000000  0.3761065300000000   0.3305426200000000  0.9266483000000000  0.3761065300000000   0.9266483000000000  0.6694573800000000  0.6238934700000001   0.2691194400000000  0.1046211600000000  0.5573584300000001   0.7308805600000000  0.8953788400000000  0.5573584300000001   0.1046211600000000  0.7308805600000000  0.4426415700000000   0.8953788400000000  0.2691194400000000  0.4426415700000000   0.5733517000000000  0.8305426200000000  0.1238934700000000   0.1694573800000000  0.5733517000000000  0.8761065299999999   0.8305426200000000  0.4266483000000000  0.8761065299999999   0.4266483000000000  0.1694573800000000  0.1238934700000000   0.7691194400000000  0.6046211600000000  0.0573584300000000   0.2308805600000000  0.3953788400000000  0.0573584300000000   0.6046211600000000  0.2308805600000000  0.9426415700000000   0.3953788400000000  0.7691194400000000  0.9426415700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7422143100000000   0.5000000000000000  0.5000000000000000  0.2577856900000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2422143100000000   0.0000000000000000  0.0000000000000000  0.7577856900000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7348716100000000  0.7551505800000000  0.6329880700000000   0.2448494200000000  0.7348716100000000  0.3670119300000000   0.7551505800000000  0.2651283900000000  0.3670119300000000   0.2651283900000000  0.2448494200000000  0.6329880700000000   0.2348716100000000  0.2551505800000000  0.1329880700000000   0.7448494200000000  0.2348716100000000  0.8670119300000000   0.2551505800000000  0.7651283900000000  0.8670119300000000   0.7651283900000000  0.7448494200000000  0.1329880700000000vasp-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     4     4     2 0.000 0.000 0.000