# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa068f74-9c40-4996-bc47-e28437feb991/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 SiP2O7 / P2_1/c (14) / materials id 18157](https://mdr.nims.go.jp/datasets/19283129-4d0b-48d2-9b38-5a6504c24306)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Si P   1.0     4.7525776000000004    0.0000000000000000    0.0023265500000000     0.0000000000000000   12.0908429999999996    0.0000000000000000    -4.5981953999999998    0.0000000000000000    7.6814098700000004 O Si P  28   4   8Direct   0.6810001600000000  0.7355376499999999  0.1638003500000000   0.3189998400000000  0.2355376500000000  0.3361996500000000   0.3189998400000000  0.2644623500000000  0.8361996500000000   0.6810001600000000  0.7644623500000001  0.6638003500000000   0.0955882800000000  0.7613829900000000  0.0698841300000000   0.9044117200000000  0.2613829900000000  0.4301158700000000   0.9044117200000000  0.2386170100000000  0.9301158700000000   0.0955882800000000  0.7386170100000000  0.5698841299999999   0.4940842900000000  0.8120378300000000  0.8671609600000000   0.5059157100000000  0.3120378300000000  0.6328390400000000   0.5059157100000000  0.1879621700000000  0.1328390400000000   0.4940842900000000  0.6879621700000000  0.3671609600000000   0.8371457400000000  0.5744098700000000  0.6256621400000000   0.1628542600000000  0.0744098700000000  0.8743378600000000   0.1628542600000000  0.4255901300000000  0.3743378600000000   0.8371457400000000  0.9255901300000000  0.1256621400000000   0.3406685100000000  0.4635432700000000  0.7606827600000000   0.6593314900000000  0.9635432700000000  0.7393172400000000   0.6593314900000000  0.5364567300000000  0.2393172400000000   0.3406685100000000  0.0364567300000000  0.2606827600000000   0.9289498400000000  0.4362883800000000  0.8556157000000000   0.0710501600000000  0.9362883800000000  0.6443843000000000   0.0710501600000000  0.5637116200000001  0.1443843000000000   0.9289498400000000  0.0637116200000000  0.3556157000000000   0.2637936900000000  0.6102100699999999  0.9380014400000000   0.7362063100000000  0.1102100700000000  0.5619985599999999   0.7362063100000000  0.3897899300000000  0.0619985600000000   0.2637936900000000  0.8897899300000001  0.4380014400000000   0.3771313800000000  0.6488571900000000  0.1538427900000000   0.6228686200000000  0.1488571900000000  0.3461572100000000   0.6228686200000000  0.3511428100000000  0.8461572100000000   0.3771313800000000  0.8511428100000000  0.6538427900000000   0.7768592800000000  0.8015435900000000  0.0525754700000000   0.2231407200000000  0.3015435900000000  0.4474245300000000   0.2231407200000000  0.1984564100000000  0.9474245300000000   0.7768592800000000  0.6984564100000000  0.5525754700000001   0.1022080300000000  0.9816198400000000  0.3038326000000000   0.8977919700000000  0.4816198400000000  0.1961674000000000   0.8977919700000000  0.0183801600000000  0.6961674000000000   0.1022080300000000  0.5183801600000000  0.8038326000000000vasp-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     2     3 0.000 0.000 0.000