# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f077a729-001c-49ab-9575-15a65070ecb5/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 NaGeSbO5 / Pna2_1 (33) / materials id 8341](https://mdr.nims.go.jp/datasets/579ef3e0-4b2b-4e63-ade7-a4cfeac233f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 O Na Ge Sb   1.0    13.0440188700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4382343700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7641151199999996 O Na Ge Sb  40   8   8   8Direct   0.3055109400000000  0.9460874900000000  0.1543043200000000   0.6944890600000000  0.0539125100000000  0.6543043200000001   0.8055109400000000  0.5539125100000000  0.1543043200000000   0.1944890600000000  0.4460874900000000  0.6543043200000001   0.7567056700000000  0.4987177700000000  0.8999047800000000   0.2432943300000000  0.5012822300000002  0.3999047800000000   0.2567056700000000  0.0012822300000000  0.8999047800000000   0.7432943300000000  0.9987177699999999  0.3999047800000000   0.2464225100000000  0.4970289000000000  0.1512576100000000   0.7535774900000000  0.5029711000000000  0.6512576100000000   0.7464225099999999  0.0029711000000000  0.1512576100000000   0.2535774900000000  0.9970289000000000  0.6512576100000000   0.7080698200000000  0.0700032100000000  0.9073649300000000   0.2919301800000000  0.9299967900000000  0.4073649300000000   0.2080698200000000  0.4299967900000000  0.9073649300000000   0.0789995700000000  0.1350669200000000  0.7826930100000000   0.7919301800000000  0.5700032100000000  0.4073649300000000   0.5946985700000000  0.7357052600000000  0.5279233900000000   0.9053014300000000  0.2357052600000000  0.0279233900000000   0.0946985700000000  0.7642947400000000  0.5279233900000000   0.8839152700000000  0.8321127800000000  0.9539781500000000   0.1160847300000000  0.1678872200000000  0.4539781500000000   0.3839152700000000  0.6678872200000000  0.9539781500000000   0.6160847300000001  0.3321127800000000  0.4539781500000000   0.9712787800000000  0.5328726300000000  0.8421745800000000   0.0287212200000000  0.4671273700000000  0.3421745800000000   0.4712787800000000  0.9671273700000000  0.8421745800000000   0.5287212200000000  0.0328726300000000  0.3421745800000000   0.5157342000000000  0.9046941400000000  0.0892423500000000   0.4842658000000000  0.0953058600000000  0.5892423500000000   0.0157342000000000  0.5953058600000001  0.0892423500000000   0.9842658000000000  0.4046941400000000  0.5892423500000000   0.8683998400000000  0.1661677000000000  0.7573439000000000   0.1316001600000000  0.8338323000000000  0.2573439000000000   0.3683998400000000  0.3338323000000000  0.7573439000000000   0.6316001600000001  0.6661676999999999  0.2573439000000000   0.4210004300000000  0.6350669200000000  0.2826930100000000   0.5789995700000000  0.3649330800000000  0.7826930100000000   0.9210004300000000  0.8649330800000000  0.2826930100000000   0.4053014300000000  0.2642947400000000  0.0279233900000000   0.8418476400000000  0.7997493000000000  0.7321798900000001   0.3995035900000000  0.2722390300000000  0.4103176700000000   0.8995035900000000  0.2277609700000000  0.4103176700000000   0.6004964100000000  0.7277609700000001  0.9103176700000000   0.6581523600000000  0.2997493000000000  0.2321798900000000   0.3418476400000000  0.7002507000000000  0.7321798900000001   0.1581523600000000  0.2002507000000000  0.2321798900000000   0.1004964100000000  0.7722390299999999  0.9103176700000000   0.0189312600000000  0.6861480300000000  0.2440601400000000   0.4810687400000000  0.1861480300000000  0.7440601400000000   0.5189312600000000  0.8138519700000000  0.2440601400000000   0.6874046700000001  0.5411714900000000  0.5104503700000000   0.3125953300000000  0.4588285100000000  0.0104503700000000   0.1874046700000000  0.9588285100000000  0.5104503700000000   0.9810687400000000  0.3138519700000000  0.7440601400000000   0.8125953299999999  0.0411714900000000  0.0104503700000000   0.7255940599999999  0.2797365000000000  0.7738193700000000   0.2744059400000000  0.7202634999999999  0.2738193700000000   0.2255940600000000  0.2202635000000000  0.7738193700000000   0.8854151299999999  0.5341424299999999  0.9994054999999999   0.1145848700000000  0.4658575700000000  0.4994055000000000   0.3854151300000000  0.9658575700000001  0.9994054999999999   0.6145848700000001  0.0341424300000000  0.4994055000000000   0.7744059400000000  0.7797365000000001  0.2738193700000000vasp-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     2 0.000 0.000 0.000