# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7617455-2762-4db9-aaf9-3f1509f25620/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 Ca5B3O9F / Cm (8) / materials id 6632](https://mdr.nims.go.jp/datasets/1ce82f0d-f504-4481-9963-4a23a7642765)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  30</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 B O F Ca   1.0     8.0936418700000008    0.0000000000000000    0.0142110700000000     0.0000000000000000   15.9993023999999995    0.0000000000000000    -0.6512594500000000    0.0000000000000000    3.4501449499999999 B O F Ca   6  18   2  10Direct   0.1238257800000000  0.1962878700000000  0.4080281000000000   0.0586942100000000  0.5000000000000000  0.0345425300000000   0.6238257800000000  0.3037121300000000  0.4080281000000000   0.6238257800000000  0.6962878699999999  0.4080281000000000   0.5586942100000001  0.0000000000000000  0.0345425300000000   0.1238257800000000  0.8037121300000000  0.4080281000000000   0.8854230400000001  0.5000000000000000  0.9444946400000001   0.2622412000000000  0.1449543400000000  0.4203844400000000   0.6462391000000001  0.0747753100000000  0.0805345400000000   0.9672812100000000  0.1732764600000000  0.2036541600000000   0.1462391000000000  0.4252246900000000  0.0805345400000000   0.4672812100000000  0.3267235400000000  0.2036541600000000   0.1362612800000000  0.2727706600000000  0.5963011600000000   0.6362612800000000  0.2272293400000000  0.5963011600000000   0.7622412000000001  0.3550456600000000  0.4203844400000000   0.3854230400000000  0.0000000000000000  0.9444946400000001   0.7622412000000001  0.6449543400000000  0.4203844400000000   0.1462391000000000  0.5747753099999999  0.0805345400000000   0.4672812100000000  0.6732764600000001  0.2036541600000000   0.6462391000000001  0.9252246900000000  0.0805345400000000   0.9672812100000000  0.8267235400000000  0.2036541600000000   0.6362612800000000  0.7727706599999999  0.5963011600000000   0.1362612800000000  0.7272293400000001  0.5963011600000000   0.2622412000000000  0.8550456600000000  0.4203844400000000   0.4995410100000000  0.5000000000000000  0.7517874600000000   0.9995410100000000  0.0000000000000000  0.7517874600000000   0.9401430500000000  0.3219813700000000  0.9954852800000000   0.8166473100000000  0.1178315800000000  0.6516394200000000   0.3166473100000000  0.3821684200000000  0.6516394200000000   0.4401430500000000  0.1780186300000000  0.9954852800000000   0.7046638900000000  0.5000000000000000  0.3595212100000000   0.4401430500000000  0.8219813700000000  0.9954852800000000   0.3166473100000000  0.6178315800000000  0.6516394200000000   0.8166473100000000  0.8821684200000000  0.6516394200000000   0.9401430500000000  0.6780186300000000  0.9954852800000000   0.2046638900000000  0.0000000000000000  0.3595212100000000vasp-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     1     6 0.000 0.000 0.000