# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/808aec54-ac71-4e63-b44e-b2243c298d3b/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 LiGaCl3 / Pnma (62) / materials id 29344](https://mdr.nims.go.jp/datasets/a6326976-6b3a-4aad-858c-122a96c1fb3e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>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 Cl Ga   1.0    15.0462234400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5602992800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0936441300000004 Li Cl Ga   8  24   8Direct   0.3700701600000000  0.4917441500000000  0.3815495300000000   0.1299298400000000  0.5082558500000001  0.8815495300000000   0.6299298400000000  0.9917441500000000  0.6184504700000000   0.8700701600000000  0.0082558500000000  0.1184504700000000   0.6299298400000000  0.5082558500000001  0.6184504700000000   0.8700701600000000  0.4917441500000000  0.1184504700000000   0.3700701600000000  0.0082558500000000  0.3815495300000000   0.1299298400000000  0.9917441500000000  0.8815495300000000   0.1568707100000000  0.2500000000000000  0.0440190200000000   0.3431292900000000  0.7500000000000000  0.5440190200000000   0.8431292900000000  0.7500000000000000  0.9559809800000000   0.6568707100000000  0.2500000000000000  0.4559809800000000   0.3859384400000000  0.2500000000000000  0.2093389800000000   0.1140615600000000  0.7500000000000000  0.7093389800000001   0.6140615600000000  0.7500000000000000  0.7906610199999999   0.8859384400000000  0.2500000000000000  0.2906610200000000   0.7206386400000000  0.0693544800000000  0.9558778200000000   0.7793613600000000  0.9306455200000000  0.4558778200000000   0.2793613600000000  0.5693544800000000  0.0441221800000000   0.2206386400000000  0.4306455200000000  0.5441221800000000   0.2793613600000000  0.9306455200000000  0.0441221800000000   0.2206386400000000  0.0693544800000000  0.5441221800000000   0.7206386400000000  0.4306455200000000  0.9558778200000000   0.7793613600000000  0.5693544800000000  0.4558778200000000   0.4683536400000000  0.4361275400000000  0.7348936800000000   0.0316463600000000  0.5638724600000000  0.2348936800000000   0.5316463600000000  0.9361275400000000  0.2651063200000000   0.9683536400000000  0.0638724600000000  0.7651063200000000   0.5316463600000000  0.5638724600000000  0.2651063200000000   0.9683536400000000  0.4361275400000000  0.7651063200000000   0.4683536400000000  0.0638724600000000  0.7348936800000000   0.0316463600000000  0.9361275400000000  0.2348936800000000   0.9936011600000000  0.2500000000000000  0.5452162800000000   0.5063988400000000  0.7500000000000000  0.0452162800000000   0.0063988400000000  0.7500000000000000  0.4547837200000000   0.4936011600000000  0.2500000000000000  0.9547837200000000   0.1421188600000000  0.2500000000000000  0.4094868300000000   0.3578811400000000  0.7500000000000000  0.9094868300000000   0.8578811399999999  0.7500000000000000  0.5905131699999999   0.6421188600000001  0.2500000000000000  0.0905131700000000vasp-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     1     2     3 0.000 0.000 0.000