# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50a8d627-a4fd-42e0-9487-33775d29aadc/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 SbO2 / Pnna (52) / materials id 560098](https://mdr.nims.go.jp/datasets/0026c229-cf1d-4032-a592-89cdc1215850)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 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>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sb O   1.0     5.5278998499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7947955699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8364599699999999 Sb O   8  16Direct   0.7500000000000000  0.5000000000000000  0.7185212900000000   0.1157838000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.7814787100000000   0.8842162000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.2814787100000000   0.3842162000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.2185212900000000   0.6157838000000000  0.2500000000000000  0.2500000000000000   0.5770147800000001  0.4048097100000000  0.4215339000000000   0.6403461300000000  0.8135644300000000  0.5039303900000001   0.1403461300000000  0.6864355700000000  0.0039303900000000   0.0770147800000000  0.0951902900000000  0.9215339000000000   0.3596538700000000  0.3135644300000000  0.0039303900000000   0.0770147800000000  0.4048097100000000  0.5784661000000000   0.5770147800000001  0.0951902900000000  0.0784661000000000   0.8596538700000000  0.1864355700000000  0.5039303900000001   0.9229852199999999  0.5951902900000000  0.4215339000000000   0.8596538700000000  0.3135644300000000  0.9960696100000000   0.3596538700000000  0.1864355700000000  0.4960696100000000   0.9229852199999999  0.9048097100000000  0.0784661000000000   0.4229852200000000  0.9048097100000000  0.9215339000000000   0.1403461300000000  0.8135644300000000  0.4960696100000000   0.6403461300000000  0.6864355700000000  0.9960696100000000   0.4229852200000000  0.5951902900000000  0.5784661000000000vasp-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     2     4 0.000 0.000 0.000