# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2939b9e-0ba6-4919-a858-55a5aa7b6f4e/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 SbOF / Pbca (61) / materials id 561533](https://mdr.nims.go.jp/datasets/0a603fc1-c19e-432c-96f5-79e7bcc05bdf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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>  48</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/POSCAR-unitcell Sb O F   1.0     5.5101187899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0812583199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6645167399999998 Sb O F  16  16  16Direct   0.7010929600000000  0.7118784200000000  0.6428227000000000   0.7853342500000000  0.9902217300000000  0.3858814200000000   0.7853342500000000  0.5097782700000000  0.8858814200000000   0.7989070400000000  0.2118784200000000  0.6428227000000000   0.2146657500000000  0.0097782700000000  0.6141185800000000   0.2010929600000000  0.7118784200000000  0.8571773000000000   0.7146657500000000  0.0097782700000000  0.8858814200000000   0.2989070400000000  0.2118784200000000  0.8571773000000000   0.2853342500000000  0.9902217300000000  0.1141185800000000   0.7010929600000000  0.7881215800000000  0.1428227000000000   0.7146657500000000  0.4902217300000000  0.3858814200000000   0.7989070400000000  0.2881215800000000  0.1428227000000000   0.2989070400000000  0.2881215800000000  0.3571773000000000   0.2853342500000000  0.5097782700000000  0.6141185800000000   0.2146657500000000  0.4902217300000000  0.1141185800000000   0.2010929600000000  0.7881215800000000  0.3571773000000000   0.9147510900000000  0.0822218600000000  0.5471335300000000   0.1042854600000000  0.1291941000000000  0.7363957700000000   0.3957145400000000  0.8708059000000000  0.2363957700000000   0.5852489100000000  0.9177781400000000  0.0471335300000000   0.0852489100000000  0.9177781400000000  0.4528664700000000   0.4147510900000000  0.0822218600000000  0.9528664700000000   0.0852489100000000  0.5822218600000000  0.9528664700000000   0.1042854600000000  0.3708059000000000  0.2363957700000000   0.6042854600000001  0.3708059000000000  0.2636042300000000   0.4147510900000000  0.4177781400000000  0.4528664700000000   0.8957145399999999  0.8708059000000000  0.2636042300000000   0.9147510900000000  0.4177781400000000  0.0471335300000000   0.5852489100000000  0.5822218600000000  0.5471335300000000   0.6042854600000001  0.1291941000000000  0.7636042300000000   0.3957145400000000  0.6291941000000000  0.7363957700000000   0.8957145399999999  0.6291941000000000  0.7636042300000000   0.5169370700000000  0.6851487400000000  0.9539431100000000   0.4830629300000000  0.3148512600000000  0.0460568900000000   0.5055590599999999  0.5964484999999999  0.2995563900000000   0.9944409400000001  0.0964485000000000  0.2995563900000000   0.5169370700000000  0.8148512600000000  0.4539431100000000   0.0169370700000000  0.6851487400000000  0.5460568900000000   0.9830629300000000  0.1851487400000000  0.9539431100000000   0.0055590600000000  0.5964484999999999  0.2004436100000000   0.4944409400000000  0.0964485000000000  0.2004436100000000   0.4830629300000000  0.1851487400000000  0.5460568900000000   0.4944409400000000  0.4035515000000000  0.7004436100000000   0.9830629300000000  0.3148512600000000  0.4539431100000000   0.0169370700000000  0.8148512600000000  0.0460568900000000   0.5055590599999999  0.9035515000000000  0.7995563900000000   0.0055590600000000  0.9035515000000000  0.7004436100000000   0.9944409400000001  0.4035515000000000  0.7995563900000000vasp-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     3     2     2 0.000 0.000 0.000