# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de420c70-2565-421b-86c5-9cbe4fb520c5/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 OsO2F3 / Pc (7) / materials id 557705](https://mdr.nims.go.jp/datasets/8acf0064-8a00-4725-95f3-1189eeef97ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Os O F   1.0     5.6070559800000002    0.0000000000000000    0.0043511400000000     0.0000000000000000    5.1369304199999997    0.0000000000000000    -2.3614081100000002    0.0000000000000000   12.0857739199999994 Os O F   4   8  12Direct   0.1830818500000000  0.5163484699999998  0.0489359300000000   0.8139393800000000  0.9647641100000000  0.3371552900000000   0.8139393800000000  0.0352358900000000  0.8371552900000000   0.1830818500000000  0.4836515300000000  0.5489359300000001   0.4065372300000000  0.5962302100000000  0.4889144300000000   0.7468309500000000  0.1367200600000000  0.2169554700000000   0.6257451199999999  0.9057940000000000  0.9168011000000000   0.6864582699999999  0.3315401800000000  0.8019020800000000   0.6257451199999999  0.0942060000000000  0.4168011000000000   0.6864582699999999  0.6684598200000000  0.3019020800000000   0.4065372300000000  0.4037697900000000  0.9889144300000000   0.7468309500000000  0.8632799400000000  0.7169554700000000   0.3291932800000000  0.8245374100000000  0.1111902700000000   0.9816501900000000  0.8031848600000000  0.4992354300000000   0.2635525500000000  0.3615281900000000  0.1887953500000000   0.0419293700000000  0.7071973600000000  0.9074756200000000   0.9816501900000000  0.1968151400000000  0.9992354300000000   0.1329515500000000  0.8718992800000001  0.3231341100000000   0.3291932800000000  0.1754625900000000  0.6111902700000000   0.8887602900000000  0.6234715600000000  0.0856449600000000   0.0419293700000000  0.2928026400000000  0.4074756200000000   0.1329515500000000  0.1281007200000000  0.8231341100000000   0.2635525500000000  0.6384718100000000  0.6887953499999999   0.8887602900000000  0.3765284400000000  0.5856449600000000vasp-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