# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6b7e1c9-9172-4688-adfa-141f66b05021/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 Sr2SmSbO6 / P2_1/c (14) / materials id 972216](https://mdr.nims.go.jp/datasets/92cc9e28-6cac-405f-90a5-790b64167d06)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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/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 Sm Sb O   1.0     5.8385297300000003    0.0000000000000000    0.0014843100000000     0.0000000000000000    5.9408438099999996    0.0000000000000000    -5.7910252000000000    0.0000000000000000    8.3085991200000002 Sr Sm Sb O   4   2   2  12Direct   0.7610472699999999  0.9593540100000000  0.7501899300000000   0.2389527300000000  0.4593540100000000  0.7498100700000000   0.2389527300000000  0.0406459900000000  0.2498100700000000   0.7610472699999999  0.5406459900000000  0.2501899300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6806747300000000  0.5286107700000000  0.7677738400000000   0.3193252700000000  0.0286107700000000  0.7322261600000000   0.3193252700000000  0.4713892300000000  0.2322261600000000   0.6806747300000000  0.9713892300000000  0.2677738400000000   0.8589040200000000  0.7258884299999999  0.5489131300000001   0.1410959800000000  0.2258884300000000  0.9510868700000000   0.1410959800000000  0.2741115700000000  0.4510868700000000   0.8589040200000000  0.7741115700000000  0.0489131300000000   0.2291441900000000  0.6942757800000000  0.9556947500000000   0.7708558100000000  0.1942757800000000  0.5443052500000001   0.7708558100000000  0.3057242200000000  0.0443052500000000   0.2291441900000000  0.8057242200000000  0.4556947500000000vasp-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     4     3     2 0.000 0.000 0.000