# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/469af197-2028-43e4-af30-bc7d9a06cb10/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(PO4)2 / R-3m (166) / materials id 4632](https://mdr.nims.go.jp/datasets/c842bcbb-b30a-4bd3-b914-13a0e8377eb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   9</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 O P Sr   1.0     5.3734097199999997    0.0000000000000000    0.0000000000000000    -2.6867048599999999    4.6535093300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7430411200000009 O P Sr  24   6   9Direct   0.3146412700000000  0.1573206400000000  0.4335259100000000   0.8426793600000000  0.6853587300000000  0.4335259100000000   0.8426793600000000  0.1573206400000000  0.4335259100000000   0.1573206400000000  0.8426793600000000  0.5664740900000000   0.6853587300000000  0.8426793600000000  0.5664740900000000   0.3333333300000000  0.6666666700000000  0.3378167000000000   0.6666666700000000  0.3333333300000000  0.6621832999999999   0.1573206400000000  0.3146412700000000  0.5664740900000000   0.9813079300000001  0.4906539700000000  0.7668592400000001   0.5093460300000000  0.0186920700000000  0.7668592400000001   0.5093460300000000  0.4906539700000000  0.7668592400000001   0.8239873100000000  0.1760126900000000  0.8998074200000000   0.3520254000000000  0.1760126900000000  0.8998074200000000   0.0000000000000000  0.0000000000000000  0.6711500400000000   0.3333333300000000  0.6666666700000000  0.9955166300000000   0.8239873100000000  0.6479746000000000  0.8998074200000000   0.6479746000000000  0.8239873100000000  0.1001925800000000   0.1760126900000000  0.3520254000000000  0.1001925800000000   0.1760126900000000  0.8239873100000000  0.1001925800000000   0.4906539700000000  0.5093460300000000  0.2331407600000000   0.0186920700000000  0.5093460300000000  0.2331407600000000   0.6666666700000000  0.3333333300000000  0.0044833700000000   0.0000000000000000  0.0000000000000000  0.3288499600000000   0.4906539700000000  0.9813079300000001  0.2331407600000000   0.0000000000000000  0.0000000000000000  0.4067939900000000   0.0000000000000000  0.0000000000000000  0.5932060100000001   0.6666666700000000  0.3333333300000000  0.7401273300000000   0.6666666700000000  0.3333333300000000  0.9265393400000000   0.3333333300000000  0.6666666700000000  0.0734606600000000   0.3333333300000000  0.6666666700000000  0.2598726700000000   0.6666666700000000  0.3333333300000000  0.5397402900000000   0.3333333300000000  0.6666666700000000  0.4602597100000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.8730736200000000   0.0000000000000000  0.0000000000000000  0.7935930500000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2064069500000000   0.6666666700000000  0.3333333300000000  0.1269263800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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