# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18ade564-ac74-478c-a4ee-0506ddb99572/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 / P2_1/m (11) / materials id 760510](https://mdr.nims.go.jp/datasets/336f8ac5-83c2-43f6-a97d-3e15f82a11dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Bi O   1.0     7.3568751199999998    0.0000000000000000   -0.0101336800000000     0.0000000000000000    6.1727340000000002    0.0000000000000000    -1.9228772700000001    0.0000000000000000    7.3932160400000004 Sr Bi O   4   4  10Direct   0.3969945100000000  0.2500000000000000  0.8510677600000001   0.6030054899999999  0.7500000000000000  0.1489322400000000   0.3690030600000000  0.2500000000000000  0.3426895300000000   0.6309969400000000  0.7500000000000000  0.6573104700000000   0.8895111000000000  0.2500000000000000  0.9638857400000000   0.1104889000000000  0.7500000000000000  0.0361142600000000   0.8716132599999999  0.2500000000000000  0.4779449900000000   0.1283867400000000  0.7500000000000000  0.5220550100000000   0.0055953300000000  0.7500000000000000  0.7481894099999999   0.6884278100000000  0.4926018900000000  0.9284451900000000   0.6884278100000000  0.0073981100000000  0.9284451900000000   0.9944046700000000  0.2500000000000000  0.2518105900000000   0.3115721900000000  0.9926018900000000  0.0715548100000000   0.3115721900000000  0.5073981100000000  0.0715548100000000   0.6726231700000000  0.0074622700000000  0.4092776700000000   0.6726231700000000  0.4925377300000000  0.4092776700000000   0.3273768300000000  0.9925377300000000  0.5907223300000000   0.3273768300000000  0.5074622700000000  0.5907223300000000vasp-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     3     3     3 0.000 0.000 0.000