# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/012b397f-eb4e-48b3-ba67-41ac515ad2d9/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 Sr3(AsO4)2 / R-3m (166) / materials id 755082](https://mdr.nims.go.jp/datasets/74bc1a25-e5de-44e3-bb02-0d0978f7f36e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</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 As O   1.0     5.5720356300000002    0.0000000000000000    0.0000000000000000    -2.7860178200000001    4.8255244099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9884900600000002 Sr As O   9   6  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.8698299200000000   0.0000000000000000  0.0000000000000000  0.7968367500000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.2031632500000000   0.6666666700000000  0.3333333300000000  0.1301700800000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.5364965800000000   0.3333333300000000  0.6666666700000000  0.4635034200000000   0.6666666700000000  0.3333333300000000  0.9270064900000000   0.6666666700000000  0.3333333300000000  0.7396601800000000   0.3333333300000000  0.6666666700000000  0.2603398200000000   0.3333333300000000  0.6666666700000000  0.0729935100000000   0.0000000000000000  0.0000000000000000  0.5936731600000000   0.0000000000000000  0.0000000000000000  0.4063268400000000   0.9989729700000000  0.4994864900000000  0.7679409100000000   0.8328198200000000  0.6656396400000000  0.8987257500000000   0.0000000000000000  0.0000000000000000  0.6778611000000000   0.3333333300000000  0.6666666700000000  0.9888055600000000   0.8328198200000000  0.1671801800000000  0.8987257500000000   0.5005135100000000  0.4994864900000000  0.7679409100000000   0.5005135100000000  0.0010270300000000  0.7679409100000000   0.3343603600000000  0.1671801800000000  0.8987257500000000   0.6656396400000000  0.8328198200000000  0.1012742500000000   0.4994864900000000  0.9989729700000000  0.2320590900000000   0.6666666700000000  0.3333333300000000  0.0111944400000000   0.0000000000000000  0.0000000000000000  0.3221389000000000   0.4994864900000000  0.5005135100000000  0.2320590900000000   0.1671801800000000  0.8328198200000000  0.1012742500000000   0.1671801800000000  0.3343603600000000  0.1012742500000000   0.0010270300000000  0.5005135100000000  0.2320590900000000   0.3323063000000000  0.1661531500000000  0.4346075800000000   0.1661531500000000  0.3323063000000000  0.5653924200000000   0.3333333300000000  0.6666666700000000  0.3445277700000000   0.6666666700000000  0.3333333300000000  0.6554722300000000   0.1661531500000000  0.8338468500000000  0.5653924200000000   0.8338468500000000  0.1661531500000000  0.4346075800000000   0.8338468500000000  0.6676937000000001  0.4346075800000000   0.6676937000000001  0.8338468500000000  0.5653924200000000vasp-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     4     1 0.000 0.000 0.000