# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/159fe557-41e2-49a3-82e3-172ed4eb5b19/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 Na2GaPCO7 / P2_1/m (11) / materials id 768120](https://mdr.nims.go.jp/datasets/31409c43-dff6-41ef-8785-0fae280501d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</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 Na Ga P C O   1.0     5.1536547900000000    0.0000000000000000   -0.0673600500000000     0.0000000000000000    6.4609946300000001    0.0000000000000000    -0.1886270200000000    0.0000000000000000    8.9428874000000000 Na Ga P C O   4   2   2   2  14Direct   0.2339860100000000  0.4941856700000000  0.7786652000000001   0.2339860100000000  0.0058143300000000  0.7786652000000001   0.7660139900000000  0.5058143300000000  0.2213348000000000   0.7660139900000000  0.9941856700000000  0.2213348000000000   0.7845937500000000  0.7500000000000000  0.6421120000000000   0.2154062500000000  0.2500000000000000  0.3578880000000000   0.7231315500000000  0.2500000000000000  0.5708597300000000   0.2768684500000000  0.7500000000000000  0.4291402700000000   0.7236172000000001  0.7500000000000000  0.9138491500000000   0.2763828000000000  0.2500000000000000  0.0861508500000000   0.3253029800000000  0.2500000000000000  0.9499501800000000   0.9550946300000001  0.7500000000000000  0.8598368900000000   0.5371664500000000  0.7500000000000000  0.8072863000000000   0.8036427700000000  0.0575443900000000  0.6624189400000000   0.8036427700000000  0.4424556100000000  0.6624189400000000   0.1444708300000000  0.7500000000000000  0.5824176900000000   0.4210477000000000  0.2500000000000000  0.5419880400000000   0.5789523000000000  0.7500000000000000  0.4580119600000000   0.8555291700000001  0.2500000000000000  0.4175823100000000   0.1963572300000000  0.5575443900000000  0.3375810600000000   0.1963572300000000  0.9424556100000000  0.3375810600000000   0.4628335500000000  0.2500000000000000  0.1927137000000000   0.0449053700000000  0.2500000000000000  0.1401631100000000   0.6746970200000000  0.7500000000000000  0.0500498200000000vasp-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     4     3     2 0.000 0.000 0.000