# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68dc0a9b-8e48-475f-bc36-b7bd5df73b12/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 Ba3Sr4O7 / Immm (71) / materials id 760515](https://mdr.nims.go.jp/datasets/275cdf10-348d-44cf-b718-cfdf52f3d885)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>  56</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 Ba Sr O   1.0     3.7507994700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3250256299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.3683348500000001 Ba Sr O   6   8  14Direct   0.0000000000000000  0.5000000000000000  0.3546902700000000   0.0000000000000000  0.5000000000000000  0.6453097300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.8546902700000000   0.5000000000000000  0.0000000000000000  0.1453097300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2851834800000000   0.0000000000000000  0.5000000000000000  0.2148165200000000   0.5000000000000000  0.0000000000000000  0.4282199900000000   0.5000000000000000  0.0000000000000000  0.5717800100000000   0.0000000000000000  0.5000000000000000  0.7851834799999999   0.5000000000000000  0.0000000000000000  0.7148165200000001   0.0000000000000000  0.5000000000000000  0.9282199900000000   0.0000000000000000  0.5000000000000000  0.0717800100000000   0.0000000000000000  0.0000000000000000  0.6400713800000000   0.0000000000000000  0.0000000000000000  0.3599286200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2224564600000000   0.5000000000000000  0.5000000000000000  0.2775435400000000   0.5000000000000000  0.5000000000000000  0.5736482100000000   0.5000000000000000  0.5000000000000000  0.4263517900000000   0.5000000000000000  0.5000000000000000  0.1400713800000000   0.5000000000000000  0.5000000000000000  0.8599286200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7224564600000001   0.0000000000000000  0.0000000000000000  0.7775435400000000   0.0000000000000000  0.0000000000000000  0.0736482100000000   0.0000000000000000  0.0000000000000000  0.9263517900000000vasp-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     5     4     1 0.000 0.000 0.000