# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a49aaa7-251e-4b3c-b9e7-5acfa188bded/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 SnP2O7 / Pa-3 (205) / materials id 17887](https://mdr.nims.go.jp/datasets/1478c07c-35e9-46e9-9477-6bf2e8232f13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 Sn   1.0     8.2930118900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2930118900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2930118900000007 O P Sn  28   8   4Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9480208800000000  0.2177167600000000  0.0943311700000000   0.4480208800000000  0.2822832400000000  0.9056688300000000   0.0519791200000000  0.7177167600000001  0.4056688300000000   0.2822832400000000  0.9056688300000000  0.4480208800000000   0.4056688300000000  0.0519791200000000  0.7177167600000001   0.9056688300000000  0.4480208800000000  0.2822832400000000   0.2177167600000000  0.0943311700000000  0.9480208800000000   0.0943311700000000  0.9480208800000000  0.2177167600000000   0.4480208800000000  0.2177167600000000  0.4056688300000000   0.4056688300000000  0.4480208800000000  0.2177167600000000   0.2177167600000000  0.4056688300000000  0.4480208800000000   0.2822832400000000  0.5943311700000000  0.9480208800000000   0.9056688300000000  0.0519791200000000  0.7822832399999999   0.7822832399999999  0.9056688300000000  0.0519791200000000   0.0943311700000000  0.5519791199999999  0.7177167600000001   0.5943311700000000  0.9480208800000000  0.2822832400000000   0.7177167600000001  0.0943311700000000  0.5519791199999999   0.9480208800000000  0.2822832400000000  0.5943311700000000   0.5519791199999999  0.7177167600000001  0.0943311700000000   0.0519791200000000  0.7822832399999999  0.9056688300000000   0.5519791199999999  0.7822832399999999  0.5943311700000000   0.5943311700000000  0.5519791199999999  0.7822832399999999   0.7822832399999999  0.5943311700000000  0.5519791199999999   0.7177167600000001  0.4056688300000000  0.0519791200000000   0.3896689400000000  0.1103310600000000  0.8896689400000000   0.1103310600000000  0.8896689400000000  0.3896689400000000   0.8896689400000000  0.3896689400000000  0.1103310600000000   0.6103310600000000  0.6103310600000000  0.6103310600000000   0.6103310600000000  0.8896689400000000  0.1103310600000000   0.8896689400000000  0.1103310600000000  0.6103310600000000   0.1103310600000000  0.6103310600000000  0.8896689400000000   0.3896689400000000  0.3896689400000000  0.3896689400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   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     2     2     2 0.000 0.000 0.000