# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7b0edea-c863-415c-a447-9f5fd7592297/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 Sn2OF5 / C2/m (12) / materials id 29590](https://mdr.nims.go.jp/datasets/7b5d813d-ab56-4e58-a6b4-28926c44b8f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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 F Sn   1.0     9.2138940100000006    0.0000000000000000    0.0145955300000000     0.0000000000000000    6.7041581099999998    0.0000000000000000    -3.7387398699999999    0.0000000000000000    7.4448144599999999 O F Sn   4  20   8Direct   0.0000000000000000  0.8055164500000001  0.5000000000000000   0.5000000000000000  0.6944835499999999  0.5000000000000000   0.5000000000000000  0.3055164500000000  0.5000000000000000   0.0000000000000000  0.1944835500000000  0.5000000000000000   0.7950664300000000  0.0000000000000000  0.1452021700000000   0.7049335700000000  0.5000000000000000  0.8547978300000000   0.7235476800000000  0.0000000000000000  0.4995085000000000   0.7764523200000000  0.5000000000000000  0.5004915000000000   0.1031628200000000  0.5000000000000000  0.7631812900000000   0.3968371800000000  0.0000000000000000  0.2368187100000000   0.9155645400000000  0.2099878300000000  0.8037293800000000   0.5844354600000000  0.7099878300000000  0.1962706200000000   0.5844354600000000  0.2900121700000000  0.1962706200000000   0.9155645400000000  0.7900121700000000  0.8037293800000000   0.2950664300000000  0.5000000000000000  0.1452021700000000   0.2049335700000000  0.0000000000000000  0.8547978300000000   0.2235476800000000  0.5000000000000000  0.4995085000000000   0.2764523200000000  0.0000000000000000  0.5004915000000000   0.6031628200000000  0.0000000000000000  0.7631812900000000   0.8968371800000000  0.5000000000000000  0.2368187100000000   0.4155645400000000  0.7099878300000000  0.8037293800000000   0.0844354600000000  0.2099878300000000  0.1962706200000000   0.0844354600000000  0.7900121700000000  0.1962706200000000   0.4155645400000000  0.2900121700000000  0.8037293800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5259879200000002  0.5000000000000000  0.3218395700000000   0.9740120799999999  0.0000000000000000  0.6781604299999999   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0259879200000000  0.0000000000000000  0.3218395700000000   0.4740120800000000  0.5000000000000000  0.6781604299999999vasp-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     3 0.000 0.000 0.000