# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bca22e8-fb45-49fb-bd40-cf506bfc50dd/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 SrAl2B2O7 / R32 (155) / materials id 15939](https://mdr.nims.go.jp/datasets/86804c4c-b254-4315-a4de-f77fd46cb948)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 B O Al Sr   1.0     4.9094865199999997    0.0000000000000000    0.0000000000000000    -2.4547432499999999    4.2517400399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.1020962700000005 B O Al Sr   6  21   6   3Direct   0.6666666700000000  0.3333333300000000  0.0678245700000000   0.0000000000000000  0.0000000000000000  0.2655087600000000   0.3333333300000000  0.6666666700000000  0.4011579100000000   0.6666666700000000  0.3333333300000000  0.5988420900000000   0.0000000000000000  0.0000000000000000  0.7344912400000000   0.3333333300000000  0.6666666700000000  0.9321754300000000   0.2482474700000000  0.3039057700000000  0.2678730500000000   0.0556583100000000  0.7517525300000000  0.2678730500000000   0.6960942299999999  0.9443416900000000  0.2678730500000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.4184192000000000  0.3889916400000000  0.0654602800000000   0.9705724400000000  0.5815808000000000  0.0654602800000000   0.6110083600000000  0.0294275600000000  0.0654602800000000   0.9149141400000000  0.6372390999999999  0.6012063900000000   0.7223249800000000  0.0850858600000000  0.6012063900000000   0.3627609000000000  0.2776750200000000  0.6012063900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0850858600000000  0.7223249800000000  0.3987936100000000   0.6372390999999999  0.9149141400000000  0.3987936100000000   0.2776750200000000  0.3627609000000000  0.3987936100000000   0.5815808000000000  0.9705724400000000  0.9345397200000000   0.3889916400000000  0.4184192000000000  0.9345397200000000   0.0294275600000000  0.6110083600000000  0.9345397200000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.7517525300000000  0.0556583100000000  0.7321269500000001   0.3039057700000000  0.2482474700000000  0.7321269500000001   0.9443416900000000  0.6960942299999999  0.7321269500000001   0.3333333300000000  0.6666666700000000  0.2365500200000000   0.3333333300000000  0.6666666700000000  0.0967833100000000   0.0000000000000000  0.0000000000000000  0.5698833500000000   0.0000000000000000  0.0000000000000000  0.4301166500000000   0.6666666700000000  0.3333333300000000  0.9032166900000000   0.6666666700000000  0.3333333300000000  0.7634499800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     5     1 0.000 0.000 0.000