# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34a2a975-bf41-414c-b52d-35839567a516/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 Yb(Na5Sn6)2 / I-43m (217) / materials id 18062](https://mdr.nims.go.jp/datasets/cbd6b3f6-0cd4-444b-a805-87345611f038)

## 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>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   2</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 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 Sn Yb   1.0    11.0841941100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0841941100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0841941100000003 Na Sn Yb  20  24   2Direct   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.6930968399999999  0.3069031600000000  0.3069031600000000   0.1930968400000000  0.1930968400000000  0.1930968400000000   0.3069031600000000  0.6930968399999999  0.3069031600000000   0.8069031600000001  0.8069031600000001  0.1930968400000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.1930968400000000  0.8069031600000001  0.8069031600000001   0.6930968399999999  0.6930968399999999  0.6930968399999999   0.8069031600000001  0.1930968400000000  0.8069031600000001   0.3069031600000000  0.3069031600000000  0.6930968399999999   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2793650500000000  0.0910964400000000  0.9089035599999999   0.0910964400000000  0.7206349500000000  0.0910964400000000   0.4089035600000000  0.4089035600000000  0.2206349500000000   0.9089035599999999  0.0910964400000000  0.2793650500000000   0.0910964400000000  0.9089035599999999  0.2793650500000000   0.4089035600000000  0.7793650500000000  0.5910964400000001   0.4089035600000000  0.2206349500000000  0.4089035600000000   0.2206349500000000  0.4089035600000000  0.4089035600000000   0.2793650500000000  0.9089035599999999  0.0910964400000000   0.0910964400000000  0.0910964400000000  0.7206349500000000   0.7206349500000000  0.0910964400000000  0.0910964400000000   0.5910964400000001  0.7793650500000000  0.4089035600000000   0.7793650500000000  0.5910964400000001  0.4089035600000000   0.5910964400000001  0.2206349500000000  0.5910964400000001   0.9089035599999999  0.9089035599999999  0.7206349500000000   0.4089035600000000  0.5910964400000001  0.7793650500000000   0.5910964400000001  0.4089035600000000  0.7793650500000000   0.9089035599999999  0.2793650500000000  0.0910964400000000   0.9089035599999999  0.7206349500000000  0.9089035599999999   0.7206349500000000  0.9089035599999999  0.9089035599999999   0.7793650500000000  0.4089035600000000  0.5910964400000001   0.5910964400000001  0.5910964400000001  0.2206349500000000   0.2206349500000000  0.5910964400000001  0.5910964400000001   0.0910964400000000  0.2793650500000000  0.9089035599999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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