# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef978b2f-bb1d-43e9-b999-49b87f77f7c9/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 Sb3O2F5 / P2/c (13) / materials id 541240](https://mdr.nims.go.jp/datasets/648d641d-fcc0-4a66-b459-3e27cb367b4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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    13.1805124199999995    0.0000000000000000    0.0050846900000000     0.0000000000000000    5.8490427199999999    0.0000000000000000    -2.9662176599999999    0.0000000000000000    8.5828486799999997 Sb O F  12   8  20Direct   0.5000000000000000  0.0468559000000000  0.7500000000000000   0.5000000000000000  0.9531441000000000  0.2500000000000000   0.7071669899999999  0.4436882900000000  0.6136771800000000   0.2928330100000000  0.4436882900000000  0.8863228200000000   0.2928330100000000  0.5563117100000000  0.3863228200000000   0.7071669899999999  0.5563117100000000  0.1136771800000000   0.0000000000000000  0.3902190400000000  0.7500000000000000   0.0000000000000000  0.6097809599999999  0.2500000000000000   0.8599710200000000  0.0399987700000000  0.9129982100000000   0.1400289800000000  0.0399987700000000  0.5870017900000000   0.1400289800000000  0.9600012300000000  0.0870017900000000   0.8599710200000000  0.9600012300000000  0.4129982100000000   0.8388058700000001  0.2591339500000000  0.7133942000000000   0.1611941300000000  0.2591339500000000  0.7866058000000000   0.1611941300000000  0.7408660499999999  0.2866058000000000   0.8388058700000001  0.7408660499999999  0.2133942000000000   0.9924424500000000  0.1694753700000000  0.5741583500000000   0.0075575500000000  0.1694753700000000  0.9258416500000000   0.0075575500000000  0.8305246300000000  0.4258416500000000   0.9924424500000000  0.8305246300000000  0.0741583500000000   0.8557673100000001  0.7927163800000000  0.7598961100000000   0.1442326900000000  0.7927163800000000  0.7401038900000000   0.1442326900000000  0.2072836200000000  0.2401038900000000   0.8557673100000001  0.2072836200000000  0.2598961100000000   0.4542280800000000  0.2766000100000000  0.5833642000000000   0.5457719200000000  0.2766000100000000  0.9166358000000000   0.5457719200000000  0.7233999900000000  0.4166358000000000   0.4542280800000000  0.7233999900000000  0.0833642000000000   0.7943821200000000  0.4485546900000000  0.9800408700000000   0.2056178800000000  0.4485546900000000  0.5199591299999999   0.2056178800000000  0.5514453100000001  0.0199591300000000   0.7943821200000000  0.5514453100000001  0.4800408700000000   0.6496971899999999  0.1356122900000000  0.7250895600000000   0.3503028100000000  0.1356122900000000  0.7749104400000000   0.3503028100000000  0.8643877100000000  0.2749104400000000   0.6496971899999999  0.8643877100000000  0.2250895600000000   0.3486715900000000  0.7711836000000000  0.5622538699999999   0.6513284100000001  0.7711836000000000  0.9377461300000000   0.6513284100000001  0.2288164000000000  0.4377461300000000   0.3486715900000000  0.2288164000000000  0.0622538700000000vasp-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     2 0.000 0.000 0.000