# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e561e85f-724f-4e39-999c-5a3edf2a5747/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 Nd4Ga2O9 / P2_1/c (14) / materials id 559770](https://mdr.nims.go.jp/datasets/c4dabb27-374e-4deb-94d2-56fd776b5a69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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>  72</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 Nd Ga O   1.0     7.7443345700000004    0.0000000000000000    0.0033176300000000     0.0000000000000000   10.9603875500000001    0.0000000000000000    -3.7527461000000000    0.0000000000000000   10.8523608100000004 Nd Ga O  16   8  36Direct   0.5207665500000001  0.3946157000000000  0.2813104800000000   0.5207665500000001  0.1053843000000000  0.7813104800000000   0.6664179299999999  0.8783732900000000  0.5720730300000000   0.9764632900000000  0.9110059200000000  0.1939945800000000   0.0235367100000000  0.4110059200000000  0.3060054200000000   0.3335820700000000  0.1216267100000000  0.4279269700000000   0.9764632900000000  0.5889940800000000  0.6939945800000000   0.6664179299999999  0.6216267100000000  0.0720730300000000   0.1661920000000000  0.6204138200000000  0.0902112600000000   0.1661920000000000  0.8795861800000000  0.5902112600000000   0.4792334500000000  0.6053843000000000  0.7186895200000001   0.3335820700000000  0.3783732900000000  0.9279269700000000   0.4792334500000000  0.8946157000000000  0.2186895200000000   0.0235367100000000  0.0889940800000000  0.8060054200000000   0.8338080000000000  0.3795861800000000  0.9097887400000000   0.8338080000000000  0.1204138200000000  0.4097887400000000   0.2156203100000000  0.1878113800000000  0.1266072400000000   0.3447306000000000  0.6845645499999999  0.3861805000000000   0.3447306000000000  0.8154354500000001  0.8861805000000000   0.6552694000000000  0.3154354500000000  0.6138195000000000   0.6552694000000000  0.1845645500000000  0.1138195000000000   0.2156203100000000  0.3121886200000000  0.6266072400000000   0.7843796900000000  0.6878113800000001  0.3733927600000000   0.7843796900000000  0.8121886200000000  0.8733927600000000   0.5690134300000000  0.7506258700000000  0.3890000200000000   0.6390417700000000  0.2284617200000000  0.9581649400000000   0.2155590100000000  0.7764036100000000  0.2514075000000000   0.9229719500000000  0.0059709900000000  0.6044783300000001   0.4311081600000000  0.5098796600000000  0.1015231600000000   0.7047324600000000  0.0303049400000000  0.1795832000000000   0.7650399100000000  0.7752948600000000  0.2314098000000000   0.7784042400000000  0.5283724800000000  0.3275422800000000   0.7047324600000000  0.4696950600000000  0.6795831999999999   0.0770280500000000  0.5059709900000000  0.8955216700000000   0.2155590100000000  0.7235963900000000  0.7514075000000000   0.2349600900000000  0.2752948600000000  0.2685902000000000   0.6390417700000000  0.2715382800000000  0.4581649400000000   0.7650399100000000  0.7247051400000000  0.7314098000000000   0.4311081600000000  0.9901203400000000  0.6015231599999999   0.9295046700000000  0.7330070600000000  0.5260155700000000   0.2215957600000000  0.4716275200000000  0.6724577199999999   0.9295046700000000  0.7669929400000000  0.0260155700000000   0.7784042400000000  0.9716275200000000  0.8275422800000000   0.3609582300000000  0.7715382800000000  0.0418350600000000   0.5690134300000000  0.7493741300000001  0.8890000200000000   0.0770280500000000  0.9940290100000000  0.3955216700000000   0.3609582300000000  0.7284617200000000  0.5418350599999999   0.5688918400000000  0.0098796600000000  0.3984768400000000   0.0704953300000000  0.2669929400000000  0.4739844300000000   0.0704953300000000  0.2330070600000000  0.9739844300000000   0.2952675400000000  0.9696950600000001  0.8204168000000001   0.7844409900000000  0.2764036100000000  0.2485925000000000   0.2349600900000000  0.2247051400000000  0.7685902000000000   0.2215957600000000  0.0283724800000000  0.1724577200000000   0.7844409900000000  0.2235963900000000  0.7485925000000000   0.2952675400000000  0.5303049399999999  0.3204168000000000   0.9229719500000000  0.4940290100000000  0.1044783300000000   0.4309865700000000  0.2493741300000000  0.6109999800000000   0.4309865700000000  0.2506258700000000  0.1109999800000000   0.5688918400000000  0.4901203400000000  0.8984768400000001vasp-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     3     2     2 0.000 0.000 0.000