# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffb56518-26bf-4e26-bbeb-35554e4abea8/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 Sr2Bi2O5 / Pnma (62) / materials id 23357](https://mdr.nims.go.jp/datasets/e76940a1-aa8c-496c-8a84-fe18aef9b83f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  80</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 Sr Bi O   1.0    14.2255302399999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1712932599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6423217599999997 Sr Bi O   8   8  20Direct   0.4348897800000000  0.2500000000000000  0.3734485000000000   0.0651102200000000  0.7500000000000000  0.8734485000000000   0.5651102200000000  0.7500000000000000  0.6265514999999999   0.9348897800000000  0.2500000000000000  0.1265515000000000   0.0522354900000000  0.7500000000000000  0.3768008300000000   0.4477645100000000  0.2500000000000000  0.8768008300000000   0.5522354899999999  0.7500000000000000  0.1231991700000000   0.9477645099999999  0.2500000000000000  0.6231991700000000   0.8131156400000000  0.7500000000000000  0.8851722100000000   0.3061659500000000  0.7500000000000000  0.1335818600000000   0.8061659500000000  0.7500000000000000  0.3664181400000000   0.1938340500000000  0.2500000000000000  0.6335818600000001   0.3131156400000000  0.7500000000000000  0.6148277900000000   0.6868843600000001  0.2500000000000000  0.3851722100000000   0.1868843600000000  0.2500000000000000  0.1148277900000000   0.6938340500000000  0.2500000000000000  0.8664181399999999   0.4067268300000000  0.5080536500000000  0.1181524100000000   0.9127218600000000  0.5068258100000000  0.8675318500000000   0.0932731700000000  0.4919463500000000  0.6181524100000000   0.5932731700000000  0.0080536500000000  0.8818475900000000   0.2471031900000000  0.2500000000000000  0.3723249000000000   0.4067268300000000  0.9919463500000000  0.1181524100000000   0.4127218600000000  0.9931741900000000  0.6324681500000000   0.7528968100000000  0.7500000000000000  0.6276751000000000   0.5932731700000000  0.4919463500000000  0.8818475900000000   0.9067268300000000  0.5080536500000000  0.3818475900000000   0.0872781400000000  0.4931741900000000  0.1324681500000000   0.9127218600000000  0.9931741900000000  0.8675318500000000   0.0932731700000000  0.0080536500000000  0.6181524100000000   0.0872781400000000  0.0068258100000000  0.1324681500000000   0.5872781400000000  0.4931741900000000  0.3675318500000000   0.7471031900000000  0.2500000000000000  0.1276751000000000   0.5872781400000000  0.0068258100000000  0.3675318500000000   0.9067268300000000  0.9919463500000000  0.3818475900000000   0.4127218600000000  0.5068258100000000  0.6324681500000000   0.2528968100000000  0.7500000000000000  0.8723249000000000vasp-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     3     3 0.000 0.000 0.000