# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/285735c9-18fd-4d40-9d78-d394573eb0a6/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 Sb3O4F / P2/c (13) / materials id 753510](https://mdr.nims.go.jp/datasets/d17469cb-1461-47f1-9623-3b73fcd06726)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 Sb O F   1.0     9.2205845100000001    0.0000000000000000    0.4657280600000000     0.0000000000000000    5.1093290800000002    0.0000000000000000     0.0463180600000000    0.0000000000000000    5.4420105699999999 Sb O F   6   8   2Direct   0.1840259300000000  0.2796478700000000  0.8548752500000000   0.1840259300000000  0.7203521300000000  0.3548752500000000   0.5000000000000000  0.8021315700000000  0.7500000000000000   0.5000000000000000  0.1978684300000000  0.2500000000000000   0.8159740700000000  0.2796478700000000  0.6451247500000000   0.8159740700000000  0.7203521300000000  0.1451247500000000   0.2656942900000000  0.4231060700000000  0.5356180500000001   0.2656942900000000  0.5768939300000000  0.0356180500000000   0.3799980900000000  0.0956542800000000  0.9231246399999999   0.3799980900000000  0.9043457200000000  0.4231246400000000   0.6200019100000000  0.0956542800000000  0.5768753600000001   0.6200019100000000  0.9043457200000000  0.0768753600000000   0.7343057100000000  0.4231060700000000  0.9643819500000000   0.7343057100000000  0.5768939300000000  0.4643819500000000   0.0000000000000000  0.5777489700000000  0.7500000000000000   0.0000000000000000  0.4222510300000000  0.2500000000000000vasp-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     4     4 0.000 0.000 0.000