# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fb4b04d-86c5-4396-9fb2-ff41c654e695/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 CaLaGaO4 / Pnma (62) / materials id 559969](https://mdr.nims.go.jp/datasets/b2962616-0b02-449b-ba50-0a036bd15332)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Ca La Ga O   1.0    11.7415929299999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8183911300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3190444000000001 Ca La Ga O   4   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7794479900000000  0.7500000000000000  0.5114471800000000   0.2794479900000000  0.7500000000000000  0.9885528200000000   0.7205520100000000  0.2500000000000000  0.0114471800000000   0.2205520100000000  0.2500000000000000  0.4885528200000000   0.0895491600000000  0.7500000000000000  0.4324083900000000   0.9104508400000000  0.2500000000000000  0.5675916100000000   0.4104508400000000  0.2500000000000000  0.9324083900000000   0.5895491600000000  0.7500000000000000  0.0675916100000000   0.1617884500000000  0.9617621200000001  0.2687821400000000   0.1617884500000000  0.5382378799999998  0.2687821400000000   0.0529059600000000  0.2500000000000000  0.7269452000000001   0.5909589000000000  0.7500000000000000  0.7260555000000000   0.6617884500000000  0.5382378799999998  0.2312178600000000   0.4470940400000000  0.7500000000000000  0.2269452000000000   0.3382115500000000  0.0382378800000000  0.7687821400000000   0.4090411000000000  0.2500000000000000  0.2739445000000000   0.6617884500000000  0.9617621200000001  0.2312178600000000   0.0909589000000000  0.7500000000000000  0.7739445000000000   0.9090411000000000  0.2500000000000000  0.2260555000000000   0.8382115500000000  0.0382378800000000  0.7312178600000000   0.3382115500000000  0.4617621200000000  0.7687821400000000   0.8382115500000000  0.4617621200000000  0.7312178600000000   0.9470940400000000  0.7500000000000000  0.2730548000000000   0.5529059599999999  0.2500000000000000  0.7730547999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3     4 0.000 0.000 0.000