# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f064e5d7-a1ec-4101-88c9-155f49786e27/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 BiOF / Pbca (61) / materials id 759870](https://mdr.nims.go.jp/datasets/e3388ec9-463c-41fe-bbca-1fccfdccdaad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Bi O F   1.0     5.7171907300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4779390299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3614578599999998 Bi O F  16  16  16Direct   0.7130953500000000  0.9893996800000000  0.8800142900000000   0.7869046500000000  0.4893996800000000  0.8800142900000000   0.2588877900000000  0.7705721800000001  0.8672975700000000   0.2411122100000000  0.2705721800000000  0.8672975700000000   0.7411122100000000  0.2705721800000000  0.6327024299999999   0.7588877900000000  0.7705721800000001  0.6327024299999999   0.2869046500000000  0.4893996800000000  0.6199857100000000   0.2130953500000000  0.9893996800000000  0.6199857100000000   0.7130953500000000  0.5106003200000000  0.3800142900000000   0.7869046500000000  0.0106003200000000  0.3800142900000000   0.2411122100000000  0.2294278200000000  0.3672975700000000   0.2588877900000000  0.7294278199999999  0.3672975700000000   0.7588877900000000  0.7294278199999999  0.1327024300000000   0.7411122100000000  0.2294278200000000  0.1327024300000000   0.2869046500000000  0.0106003200000000  0.1199857100000000   0.2130953500000000  0.5106003200000000  0.1199857100000000   0.5309009400000000  0.1159186400000000  0.0124384300000000   0.9690990600000000  0.6159186400000001  0.0124384300000000   0.4890180600000000  0.3713853800000000  0.7481354000000000   0.0109819400000000  0.8713853800000000  0.7481354000000000   0.5109819400000000  0.8713853800000000  0.7518646000000000   0.9890180600000000  0.3713853800000000  0.7518646000000000   0.0309009400000000  0.1159186400000000  0.4875615700000000   0.4690990600000000  0.6159186400000001  0.4875615700000000   0.5309009400000000  0.3840813600000000  0.5124384300000000   0.9690990600000000  0.8840813600000000  0.5124384300000000   0.0109819400000000  0.6286146200000000  0.2481354000000000   0.4890180600000000  0.1286146200000000  0.2481354000000000   0.5109819400000000  0.6286146200000000  0.2518646000000000   0.9890180600000000  0.1286146200000000  0.2518646000000000   0.0309009400000000  0.3840813600000000  0.9875615700000000   0.4690990600000000  0.8840813600000000  0.9875615700000000   0.0167461600000000  0.1274791700000000  0.0045758800000000   0.4832538400000000  0.6274791700000000  0.0045758800000000   0.0264812400000000  0.1245578600000000  0.7471414100000000   0.4735187600000000  0.6245578600000000  0.7471414100000000   0.5264812400000001  0.1245578600000000  0.7528585900000000   0.9735187600000000  0.6245578600000000  0.7528585900000000   0.9832538400000000  0.6274791700000000  0.4954241200000000   0.5167461600000001  0.1274791700000000  0.4954241200000000   0.0167461600000000  0.3725208300000000  0.5045758800000000   0.4832538400000000  0.8725208300000000  0.5045758800000000   0.0264812400000000  0.3754421400000000  0.2471414100000000   0.4735187600000000  0.8754421400000000  0.2471414100000000   0.9735187600000000  0.8754421400000000  0.2528585900000000   0.5264812400000001  0.3754421400000000  0.2528585900000000   0.9832538400000000  0.8725208300000000  0.9954241200000000   0.5167461600000001  0.3725208300000000  0.9954241200000000vasp-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     2 0.000 0.000 0.000