# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3750247-f65c-48ec-84f9-98b20736fe0a/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 Na10CaSn12 / I-43m (217) / materials id 30252](https://mdr.nims.go.jp/datasets/b1de11f6-f7f9-4c2b-955b-5309f59004fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   2</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na Ca Sn   1.0    11.1011396799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1011396799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1011396799999993 Na Ca Sn  20   2  24Direct   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.1931164300000000  0.1931164300000000  0.1931164300000000   0.6931164300000000  0.3068835700000000  0.3068835700000000   0.3068835700000000  0.3068835700000000  0.6931164300000000   0.3068835700000000  0.6931164300000000  0.3068835700000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.6931164300000000  0.6931164300000000  0.6931164300000000   0.1931164300000000  0.8068835700000000  0.8068835700000000   0.8068835700000000  0.8068835700000000  0.1931164300000000   0.8068835700000000  0.1931164300000000  0.8068835700000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4086367300000000  0.2200760600000000  0.4086367300000000   0.5913632700000000  0.4086367300000000  0.7799239400000000   0.7799239400000000  0.4086367300000000  0.5913632700000000   0.7200760600000000  0.0913632700000000  0.0913632700000000   0.0913632700000000  0.0913632700000000  0.7200760600000000   0.4086367300000000  0.4086367300000000  0.2200760600000000   0.9086367300000000  0.0913632700000000  0.2799239400000000   0.2799239400000000  0.0913632700000000  0.9086367300000000   0.2200760600000000  0.4086367300000000  0.4086367300000000   0.9086367300000000  0.2799239400000000  0.0913632700000000   0.0913632700000000  0.2799239400000000  0.9086367300000000   0.0913632700000000  0.7200760600000000  0.0913632700000000   0.9086367300000000  0.7200760600000000  0.9086367300000000   0.0913632700000000  0.9086367300000000  0.2799239400000000   0.2799239400000000  0.9086367300000000  0.0913632700000000   0.2200760600000000  0.5913632700000000  0.5913632700000000   0.5913632700000000  0.5913632700000000  0.2200760600000000   0.9086367300000000  0.9086367300000000  0.7200760600000000   0.4086367300000000  0.5913632700000000  0.7799239400000000   0.7799239400000000  0.5913632700000000  0.4086367300000000   0.7200760600000000  0.9086367300000000  0.9086367300000000   0.4086367300000000  0.7799239400000000  0.5913632700000000   0.5913632700000000  0.7799239400000000  0.4086367300000000   0.5913632700000000  0.2200760600000000  0.5913632700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2 0.000 0.000 0.000