# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b976b6e-ca0f-474c-94ef-39c9766deb93/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 / C2/c (15) / materials id 6526](https://mdr.nims.go.jp/datasets/48368dc4-3f47-4cbe-a0b7-5c15fc9fcaa6)

## 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     6.7576577799999997    0.0000000000000000    0.0067104500000000     0.0000000000000000    8.9437902200000003    0.0000000000000000    -3.0706091600000001    0.0000000000000000    6.5910469500000000 O Na Ge Sb  20   4   4   4Direct   0.5000000000000000  0.4188569700000000  0.2500000000000000   0.5000000000000000  0.5811430300000000  0.7500000000000000   0.3872051300000000  0.2981451900000000  0.8827358800000000   0.6127948700000000  0.2981451900000000  0.6172641200000000   0.6127948700000000  0.7018548099999999  0.1172641200000000   0.3872051300000000  0.7018548099999999  0.3827358800000000   0.3088405200000000  0.9358213399999999  0.0763532000000000   0.6911594800000000  0.9358213399999999  0.4236468000000000   0.6911594800000000  0.0641786600000000  0.9236468000000000   0.3088405200000000  0.0641786600000000  0.5763532000000000   0.0000000000000000  0.9188569700000000  0.2500000000000000   0.0000000000000000  0.0811430300000000  0.7500000000000000   0.8872051300000000  0.7981451900000001  0.8827358800000000   0.1127948700000000  0.7981451900000001  0.6172641200000000   0.1127948700000000  0.2018548100000000  0.1172641200000000   0.8872051300000000  0.2018548100000000  0.3827358800000000   0.8088405200000000  0.4358213400000000  0.0763532000000000   0.1911594800000000  0.4358213400000000  0.4236468000000000   0.1911594800000000  0.5641786600000001  0.9236468000000000   0.8088405200000000  0.5641786600000001  0.5763532000000000   0.5000000000000000  0.1652429100000000  0.2500000000000000   0.5000000000000000  0.8347570900000000  0.7500000000000000   0.0000000000000000  0.6652429100000000  0.2500000000000000   0.0000000000000000  0.3347570900000000  0.7500000000000000   0.5000000000000000  0.1875243400000000  0.7500000000000000   0.5000000000000000  0.8124756600000000  0.2500000000000000   0.0000000000000000  0.6875243400000000  0.7500000000000000   0.0000000000000000  0.3124756600000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000