# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/728dc471-a20a-45d8-aaee-de5a0a3e5566/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 Sc2P3(HO3)3 / P6_3/m (176) / materials id 24217](https://mdr.nims.go.jp/datasets/3106e76e-97f6-428e-ae78-1dff514d657c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 H O P Sc   1.0     8.3667779200000005    0.0000000100000000    0.0000000000000000    -4.1833889700000002    7.2458422100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7250584099999999 H O P Sc   6  18   6   4Direct   0.9948257700000001  0.1667846400000000  0.2500000000000000   0.1719588600000000  0.0051742300000000  0.2500000000000000   0.0051742300000000  0.8332153600000000  0.7500000000000000   0.1667846400000000  0.1719588600000000  0.7500000000000000   0.8332153600000000  0.8280411400000001  0.2500000000000000   0.8280411400000001  0.9948257700000001  0.7500000000000000   0.8484051800000000  0.5602583400000001  0.5844820900000001   0.5602583400000001  0.7118531600000000  0.0844820900000000   0.2881468400000000  0.8484051800000000  0.0844820900000000   0.7118531600000000  0.1515948200000000  0.5844820900000001   0.5015294100000001  0.8591860800000000  0.7500000000000000   0.4984705900000000  0.1408139200000000  0.2500000000000000   0.8591860800000000  0.3576566600000000  0.2500000000000000   0.6423433400000000  0.5015294100000001  0.2500000000000000   0.3576566600000000  0.4984705900000000  0.7500000000000000   0.1408139200000000  0.6423433400000000  0.7500000000000000   0.8484051800000000  0.5602583400000001  0.9155179100000000   0.5602583400000001  0.7118531600000000  0.4155179100000000   0.2881468400000000  0.8484051800000000  0.4155179100000000   0.7118531600000000  0.1515948200000000  0.9155179100000000   0.4397416600000000  0.2881468400000000  0.9155179100000000   0.1515948200000000  0.4397416600000000  0.4155179100000000   0.1515948200000000  0.4397416600000000  0.0844820900000000   0.4397416600000000  0.2881468400000000  0.5844820900000001   0.0425801400000000  0.3542863400000000  0.2500000000000000   0.3542863400000000  0.3117062000000000  0.7500000000000000   0.6882938000000001  0.0425801400000000  0.7500000000000000   0.3117062000000000  0.9574198600000000  0.2500000000000000   0.6457136600000000  0.6882938000000001  0.2500000000000000   0.9574198600000000  0.6457136600000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5462708800000000   0.6666666700000000  0.3333333300000000  0.0462708800000000   0.6666666700000000  0.3333333300000000  0.4537291200000000   0.3333333300000000  0.6666666700000000  0.9537291200000000vasp-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