# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/505b8ff8-b968-4f16-9279-b8280bba7fee/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 Ga(IO3)3 / P6_3 (173) / materials id 561104](https://mdr.nims.go.jp/datasets/6cabb909-e2bd-4f2b-af77-40640bd80be6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  36</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 Ga I O   1.0     9.0486668199999993    0.0000000600000000    0.0000000000000000    -4.5243334900000001    7.8363753100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1774708199999999 Ga I O   2   6  18Direct   0.6666666700000000  0.3333333300000000  0.6101479100000000   0.3333333300000000  0.6666666700000000  0.1101479100000000   0.6850461999999999  0.0230843800000000  0.2347907600000000   0.3149538000000000  0.9769156200000000  0.7347907600000000   0.0230843800000000  0.3380382000000000  0.7347907600000000   0.3380382000000000  0.3149538000000000  0.2347907600000000   0.6619618000000000  0.6850461999999999  0.7347907600000000   0.9769156200000000  0.6619618000000000  0.2347907600000000   0.8374555400000000  0.0604453800000000  0.4873429200000000   0.5694747600000001  0.1232433800000000  0.3975972600000000   0.8767566200000000  0.4462313700000000  0.3975972600000000   0.7770101600000000  0.8374555400000000  0.9873429200000000   0.2229898400000000  0.1625444600000000  0.4873429200000000   0.0604453800000000  0.2229898400000000  0.9873429200000000   0.7186354500000001  0.5252323700000000  0.8451430799999999   0.5537686300000000  0.4305252400000000  0.3975972600000000   0.4747676300000000  0.1934030700000000  0.8451430799999999   0.9395546200000000  0.7770101600000000  0.4873429200000000   0.4305252400000000  0.8767566200000000  0.8975972600000000   0.1232433800000000  0.5537686300000000  0.8975972600000000   0.2813645500000000  0.4747676300000000  0.3451430800000000   0.5252323700000000  0.8065969300000000  0.3451430800000000   0.4462313700000000  0.5694747600000001  0.8975972600000000   0.8065969300000000  0.2813645500000000  0.8451430799999999   0.1625444600000000  0.9395546200000000  0.9873429200000000   0.1934030700000000  0.7186354500000001  0.3451430800000000vasp-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     2     4 0.000 0.000 0.000