# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0152fb7-0cd9-4a2f-b97f-66c9a259df0c/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 SnO / Cmce (64) / materials id 545820](https://mdr.nims.go.jp/datasets/34d1ee26-2c1d-45eb-95f3-7b500397c6a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</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 = 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 Sn   1.0     5.3706352800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3706238500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4430956500000001 O Sn   8   8Direct   0.7500000000000000  0.5000033400000000  0.7500000000000000   0.7500000000000000  0.9999966600000000  0.2500000000000000   0.2500000000000000  0.9999966600000000  0.2500000000000000   0.2500000000000000  0.5000033400000000  0.7500000000000000   0.2500000000000000  0.0000033400000000  0.7500000000000000   0.2500000000000000  0.4999966600000000  0.2500000000000000   0.7500000000000000  0.4999966600000000  0.2500000000000000   0.7500000000000000  0.0000033400000000  0.7500000000000000   0.0000000000000000  0.7499966800000000  0.1270085200000000   0.0000000000000000  0.2500033200000000  0.8729914800000000   0.0000000000000000  0.7500033200000000  0.6270085200000000   0.0000000000000000  0.2499966800000000  0.3729914800000000   0.5000000000000000  0.2499966800000000  0.1270085200000000   0.5000000000000000  0.7500033200000000  0.8729914800000000   0.5000000000000000  0.2500033200000000  0.6270085200000000   0.5000000000000000  0.7499966800000000  0.3729914800000000vasp-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     4     4     2 0.000 0.000 0.000