# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb6013a1-57dc-421c-a352-9b704f7d85eb/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 / Pa-3 (205) / materials id 18293](https://mdr.nims.go.jp/datasets/de716e60-de74-40ec-a6f3-fce6077c7fe6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 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>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</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     7.6895360100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6895360100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6895360100000003 O Si P  28   4   8Direct   0.9390395400000000  0.1944687900000000  0.1019773200000000   0.4390395400000000  0.3055312100000000  0.8980226800000000   0.0609604600000000  0.6944687899999999  0.3980226800000000   0.3055312100000000  0.8980226800000000  0.4390395400000000   0.3980226800000000  0.0609604600000000  0.6944687899999999   0.8980226800000000  0.4390395400000000  0.3055312100000000   0.1944687900000000  0.1019773200000000  0.9390395400000000   0.1019773200000000  0.9390395400000000  0.1944687900000000   0.6944687899999999  0.3980226800000000  0.0609604600000000   0.8055312100000001  0.6019773200000000  0.5609604600000000   0.6019773200000000  0.5609604600000000  0.8055312100000001   0.5609604600000000  0.8055312100000001  0.6019773200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.4390395400000000  0.1944687900000000  0.3980226800000000   0.3980226800000000  0.4390395400000000  0.1944687900000000   0.1944687900000000  0.3980226800000000  0.4390395400000000   0.3055312100000000  0.6019773200000000  0.9390395400000000   0.8980226800000000  0.0609604600000000  0.8055312100000001   0.8055312100000001  0.8980226800000000  0.0609604600000000   0.1019773200000000  0.5609604600000000  0.6944687899999999   0.6019773200000000  0.9390395400000000  0.3055312100000000   0.6944687899999999  0.1019773200000000  0.5609604600000000   0.9390395400000000  0.3055312100000000  0.6019773200000000   0.5609604600000000  0.6944687899999999  0.1019773200000000   0.0609604600000000  0.8055312100000001  0.8980226800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6192560400000000  0.8807439600000000  0.1192560400000000   0.8807439600000000  0.1192560400000000  0.6192560400000000   0.1192560400000000  0.6192560400000000  0.8807439600000000   0.3807439600000000  0.3807439600000000  0.3807439600000000   0.6192560400000000  0.6192560400000000  0.6192560400000000   0.8807439600000000  0.3807439600000000  0.1192560400000000   0.1192560400000000  0.8807439600000000  0.3807439600000000   0.3807439600000000  0.1192560400000000  0.8807439600000000vasp-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     3     3     3 0.000 0.000 0.000