# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8676b66b-0284-4d6c-adb8-dd9e06308042/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 Ga3NO3 / R-3m (166) / materials id 754781](https://mdr.nims.go.jp/datasets/baceb400-f24e-4c06-928e-acca640714b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   6</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  18</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/POSCAR-unitcell Ga N O   1.0     5.8526993000000003    0.0000000000000000    0.0000000000000000    -2.9263496500000001    5.0685862799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5923735899999993 Ga N O  18   6  18Direct   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5289013900000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.4710986100000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.8622347200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.8044319400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.1955680600000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.1377652800000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.6010311800000000   0.3333333300000000  0.6666666700000000  0.3989688200000000   0.3333333300000000  0.6666666700000000  0.9343645200000000   0.0000000000000000  0.0000000000000000  0.7323021500000000   0.0000000000000000  0.0000000000000000  0.2676978500000000   0.6666666700000000  0.3333333300000000  0.0656354800000000   0.8399984200000000  0.1600015800000000  0.4196751900000000   0.3200031700000000  0.1600015800000000  0.4196751900000000   0.8399984200000000  0.6799968300000000  0.4196751900000000   0.1600015800000000  0.3200031700000000  0.5803248100000000   0.1600015800000000  0.8399984200000000  0.5803248100000000   0.6799968300000000  0.8399984200000000  0.5803248100000000   0.5066650900000000  0.4933349100000000  0.7530085300000000   0.9866698300000000  0.4933349100000000  0.7530085300000000   0.5066650900000000  0.0133301700000000  0.7530085300000000   0.8266682400000001  0.6533365000000000  0.9136581400000000   0.8266682400000001  0.1733317600000000  0.9136581400000000   0.3466635000000000  0.1733317600000000  0.9136581400000000   0.1733317600000000  0.8266682400000001  0.0863418600000000   0.6533365000000000  0.8266682400000001  0.0863418600000000   0.1733317600000000  0.3466635000000000  0.0863418600000000   0.4933349100000000  0.9866698300000000  0.2469914700000000   0.4933349100000000  0.5066650900000000  0.2469914700000000   0.0133301700000000  0.5066650900000000  0.2469914700000000vasp-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     4     1 0.000 0.000 0.000