# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a519d37-f3f0-4df8-9d44-606855d0009d/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 Bi(BO2)3 / Pca2_1 (29) / materials id 554718](https://mdr.nims.go.jp/datasets/22c7e5af-3fbc-418e-97e6-15970fdb259f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell Bi B O   1.0    18.4320307999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4534510300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2813707499999998 Bi B O   4  12  24Direct   0.3380794500000000  0.6589170200000001  0.3086985400000000   0.6619205500000001  0.3410829800000000  0.8086985400000000   0.1619205500000000  0.6589170200000001  0.8086985400000000   0.8380794499999999  0.3410829800000000  0.3086985400000000   0.5728182700000000  0.8278989900000000  0.3562331000000000   0.4983141800000000  0.3257036400000000  0.3815698000000000   0.7128697500000001  0.8655558500000000  0.3310327200000000   0.4271817300000000  0.1721010100000000  0.8562331000000000   0.2128697500000000  0.1344441500000000  0.3310327200000000   0.9271817300000000  0.8278989900000000  0.8562331000000000   0.2871302500000000  0.1344441500000000  0.8310327200000001   0.0728182700000000  0.1721010100000000  0.3562331000000000   0.7871302500000000  0.8655558500000000  0.8310327200000001   0.0016858200000000  0.3257036400000000  0.8815698000000000   0.5016858199999998  0.6742963600000000  0.8815698000000000   0.9983141800000001  0.6742963600000000  0.3815698000000000   0.4821247100000000  0.3712371900000000  0.0277384600000000   0.5606056300000000  0.1395625600000000  0.4310244200000000   0.0178752900000000  0.3712371900000000  0.5277384600000000   0.1460987300000000  0.2567759500000000  0.4666143300000000   0.5178752900000000  0.6287628100000000  0.5277384600000000   0.7883266900000000  0.1932379800000000  0.8364278800000000   0.0606056300000000  0.8604374400000000  0.4310244200000000   0.4313689800000000  0.2379832100000000  0.5242295000000000   0.6460987300000001  0.7432240500000000  0.4666143300000000   0.9821247100000000  0.6287628100000000  0.0277384600000000   0.2763484500000000  0.2453349100000000  0.5105312400000002   0.0686310200000000  0.2379832100000000  0.0242295000000000   0.2883266900000000  0.8067620200000000  0.8364278800000000   0.2236515500000000  0.2453349100000000  0.0105312400000000   0.9313689800000000  0.7620167900000000  0.5242295000000000   0.4393943700000000  0.8604374400000000  0.9310244200000000   0.5686310200000000  0.7620167900000000  0.0242295000000000   0.7236515500000000  0.7546650900000000  0.0105312400000000   0.9393943700000000  0.1395625600000000  0.9310244200000000   0.7763484500000000  0.7546650900000000  0.5105312400000002   0.7116733100000000  0.1932379800000000  0.3364278800000000   0.8539012699999999  0.7432240500000000  0.9666143300000000   0.2116733100000000  0.8067620200000000  0.3364278800000000   0.3539012700000000  0.2567759500000000  0.9666143300000000vasp-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     1     4     5 0.000 0.000 0.000