# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f87fef47-a46c-461d-9f36-3a368d187720/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 Si3Ru2 / Pbcn (60) / materials id 22192](https://mdr.nims.go.jp/datasets/96c422ca-86fa-4a96-969d-22b1a4af9e43)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si Ru   1.0    11.0155460600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9291181599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5140510999999996 Si Ru  24  16Direct   0.3697456700000000  0.1072926800000000  0.1061403000000000   0.1302543300000000  0.3927073200000000  0.6061403000000001   0.6302543300000000  0.1072926800000000  0.3938597000000000   0.8697456700000000  0.3927073200000000  0.8938597000000000   0.6302543300000000  0.8927073200000000  0.8938597000000000   0.8697456700000000  0.6072926800000000  0.3938597000000000   0.3697456700000000  0.8927073200000000  0.6061403000000001   0.1302543300000000  0.6072926800000000  0.1061403000000000   0.1802574300000000  0.0630466300000000  0.4135414400000000   0.3197425700000000  0.4369533700000000  0.9135414400000000   0.8197425700000001  0.0630466300000000  0.0864585600000000   0.6802574299999999  0.4369533700000000  0.5864585600000001   0.8197425700000001  0.9369533700000000  0.5864585600000001   0.6802574299999999  0.5630466300000000  0.0864585600000000   0.1802574300000000  0.9369533700000000  0.9135414400000000   0.3197425700000000  0.5630466300000000  0.4135414400000000   0.4265662800000000  0.7073385100000000  0.0558868900000000   0.0734337200000000  0.7926614900000000  0.5558868900000000   0.5734337199999999  0.7073385100000000  0.4441131100000000   0.9265662800000000  0.7926614900000000  0.9441131100000000   0.5734337199999999  0.2926614900000000  0.9441131100000000   0.9265662800000000  0.2073385100000000  0.4441131100000000   0.4265662800000000  0.2926614900000000  0.5558868900000000   0.0734337200000000  0.2073385100000000  0.0558868900000000   0.5000000000000000  0.9249670400000000  0.2500000000000000   0.0000000000000000  0.5750329599999999  0.7500000000000000   0.5000000000000000  0.0750329600000000  0.7500000000000000   0.0000000000000000  0.4249670400000000  0.2500000000000000   0.5000000000000000  0.4591245300000000  0.2500000000000000   0.0000000000000000  0.0408754700000000  0.7500000000000000   0.5000000000000000  0.5408754700000000  0.7500000000000000   0.0000000000000000  0.9591245300000000  0.2500000000000000   0.2538779800000000  0.3127139300000000  0.2645826700000000   0.2461220200000000  0.1872860700000000  0.7645826700000000   0.7461220200000001  0.3127139300000000  0.2354173300000000   0.7538779799999999  0.1872860700000000  0.7354173300000000   0.7461220200000001  0.6872860700000001  0.7354173300000000   0.7538779799999999  0.8127139300000000  0.2354173300000000   0.2538779800000000  0.6872860700000001  0.7645826700000000   0.2461220200000000  0.8127139300000000  0.2645826700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     2     2     4 0.000 0.000 0.000