# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f533716-0380-452c-ab95-f1af30a11d78/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 / P6_3/m (176) / materials id 554758](https://mdr.nims.go.jp/datasets/8b7ab706-73c1-44eb-ae23-4c7c0f78fc65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Si P O   1.0     4.7391339800000001    0.0000000700000000    0.0000000000000000    -2.3695670400000002    4.1042103799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0516618199999996 Si P O   2   4  14Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.8801697500000000   0.6666666700000000  0.3333333300000000  0.1198302500000000   0.6666666700000000  0.3333333300000000  0.3801697500000000   0.3333333300000000  0.6666666700000000  0.6198302500000000   0.7347231500000000  0.6708033600000001  0.0861010900000000   0.3291966400000000  0.0639197800000000  0.0861010900000000   0.2652768500000000  0.3291966400000000  0.5861010900000000   0.6708033600000001  0.9360802200000000  0.9138989100000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.0639197800000000  0.7347231500000000  0.5861010900000000   0.3291966400000000  0.0639197800000000  0.4138989100000000   0.0639197800000000  0.7347231500000000  0.9138989100000000   0.9360802200000000  0.2652768500000000  0.0861010900000000   0.6708033600000001  0.9360802200000000  0.5861010900000000   0.7347231500000000  0.6708033600000001  0.4138989100000000   0.9360802200000000  0.2652768500000000  0.4138989100000000   0.2652768500000000  0.3291966400000000  0.9138989100000000   0.6666666700000000  0.3333333300000000  0.2500000000000000vasp-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     5     2 0.000 0.000 0.000