# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f8b2f8a-fb1c-4c19-bca1-69c59d3d462a/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 4769](https://mdr.nims.go.jp/datasets/62f81cc7-1bcc-41ce-b4cf-2815b8de0cad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 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     4.7673958499999998    0.0000000000000000   -0.0028270600000000     0.0000000000000000    6.3546754700000001    0.0000000000000000    -0.0145425600000000    0.0000000000000000   14.8253010700000001 O Si P  28   4   8Direct   0.8345750900000000  0.9912287700000000  0.2529800000000000   0.1654249100000000  0.4912287700000000  0.2470200000000000   0.1654249100000000  0.0087712300000000  0.7470200000000000   0.8345750900000000  0.5087712300000000  0.7529800000000000   0.4502318000000000  0.2035261600000000  0.1789468700000000   0.5497681999999999  0.7035261600000000  0.3210531300000000   0.5497681999999999  0.7964738400000000  0.8210531300000000   0.4502318000000000  0.2964738400000000  0.6789468700000000   0.9524641600000000  0.2576326600000000  0.1320602000000000   0.0475358400000000  0.7576326600000001  0.3679398000000000   0.0475358400000000  0.7423673399999999  0.8679398000000000   0.9524641600000000  0.2423673400000000  0.6320602000000000   0.7137644400000001  0.5644681700000000  0.5892800200000000   0.2862355600000000  0.0644681700000000  0.9107199800000000   0.2862355600000000  0.4355318300000000  0.4107199800000000   0.7137644400000001  0.9355318300000000  0.0892800200000000   0.6626833700000000  0.8326037100000000  0.4747741100000000   0.3373166300000000  0.3326037100000000  0.0252258900000000   0.3373166300000000  0.1673962900000000  0.5252258900000000   0.6626833700000000  0.6673962900000000  0.9747741100000000   0.5444238500000000  0.9187907700000000  0.6370149700000001   0.4555761500000000  0.4187907700000000  0.8629850299999999   0.4555761500000000  0.0812092300000000  0.3629850300000000   0.5444238500000000  0.5812092300000000  0.1370149700000000   0.0509709000000000  0.8670401300000000  0.5919969400000000   0.9490291000000000  0.3670401300000000  0.9080030600000000   0.9490291000000000  0.1329598700000000  0.4080030600000000   0.0509709000000000  0.6329598700000000  0.0919969400000000   0.2501118200000000  0.0835803500000000  0.6352230600000000   0.7498881800000000  0.5835803500000001  0.8647769400000000   0.7498881800000000  0.9164196500000000  0.3647769400000000   0.2501118200000000  0.4164196500000000  0.1352230600000000   0.7462970799999999  0.6898056200000000  0.0728022800000000   0.2537029200000000  0.1898056200000000  0.4271977200000000   0.2537029200000000  0.3101943800000000  0.9271977200000000   0.7462970799999999  0.8101943800000000  0.5728022800000000   0.7381774100000000  0.3953090000000000  0.6684734200000000   0.2618225900000000  0.8953090000000000  0.8315265800000000   0.2618225900000000  0.6046910000000000  0.3315265800000000   0.7381774100000000  0.1046910000000000  0.1684734200000000vasp-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     3     1 0.000 0.000 0.000