# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7288d307-bc2f-4542-b233-1a6e4ff6f17d/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 LiCaGaN2 / P2_1/c (14) / materials id 570948](https://mdr.nims.go.jp/datasets/32a8bd30-ec99-436f-91cc-ebeceb0ac022)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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/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 Ca Ga N   1.0     5.7410026299999997    0.0000000000000000    0.0023407900000000     0.0000000000000000    6.8786158500000001    0.0000000000000000    -0.0049774700000000    0.0000000000000000    5.8571254699999997 Li Ca Ga N   4   4   4   8Direct   0.3669387500000000  0.8941991200000000  0.4111012700000000   0.6330612500000000  0.1058008800000000  0.5888987299999999   0.3669387500000000  0.6058008800000000  0.9111012700000000   0.6330612500000000  0.3941991200000000  0.0888987300000000   0.9783430700000000  0.3733834200000000  0.7571263600000000   0.0216569300000000  0.6266165800000000  0.2428736400000000   0.9783430700000000  0.1266165800000000  0.2571263600000000   0.0216569300000000  0.8733834200000000  0.7428736400000000   0.6247459300000000  0.6401848700000000  0.5794200199999999   0.6247459300000000  0.8598151300000000  0.0794200200000000   0.3752540700000000  0.3598151300000000  0.4205799800000000   0.3752540700000000  0.1401848700000000  0.9205799800000000   0.7412840500000000  0.8627661500000000  0.4028863300000000   0.2587159500000000  0.3627661500000000  0.0971136700000000   0.2775494400000000  0.8879414100000000  0.0700494100000000   0.2587159500000000  0.1372338500000000  0.5971136699999999   0.2775494400000000  0.6120585900000000  0.5700494100000000   0.7224505600000000  0.1120585900000000  0.9299505900000000   0.7224505600000000  0.3879414100000000  0.4299505900000000   0.7412840500000000  0.6372338500000000  0.9028863300000000vasp-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     3 0.000 0.000 0.000