# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/887dcdc1-64c7-4fe4-b9ea-77f2cd37b964/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 Si2Os / Cmce (64) / materials id 17123](https://mdr.nims.go.jp/datasets/c610d06f-6971-4a82-baf6-a198c84fa4b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Os   1.0    10.1176723200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1088046200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2073518900000000 Si Os  32  16Direct   0.3731774200000000  0.5527369799999999  0.7237984500000000   0.1268225800000000  0.4472630200000000  0.2237984500000000   0.1268225800000000  0.5527369799999999  0.7762015500000000   0.3731774200000000  0.4472630200000000  0.2762015500000000   0.6268225800000000  0.4472630200000000  0.2762015500000000   0.8731774200000000  0.5527369799999999  0.7762015500000000   0.8731774200000000  0.4472630200000000  0.2237984500000000   0.6268225800000000  0.5527369799999999  0.7237984500000000   0.8715456900000000  0.7222966100000000  0.0590169200000000   0.1284543100000000  0.7777033900000000  0.5590169199999999   0.1284543100000000  0.2222966100000000  0.4409830800000000   0.8715456900000000  0.2777033900000000  0.9409830800000000   0.1284543100000000  0.2777033900000000  0.9409830800000000   0.8715456900000000  0.2222966100000000  0.4409830800000000   0.8715456900000000  0.7777033900000000  0.5590169199999999   0.1284543100000000  0.7222966100000000  0.0590169200000000   0.8731774200000000  0.0527369800000000  0.7237984500000000   0.6268225800000000  0.9472630200000000  0.2237984500000000   0.6268225800000000  0.0527369800000000  0.7762015500000000   0.8731774200000000  0.9472630200000000  0.2762015500000000   0.1268225800000000  0.9472630200000000  0.2762015500000000   0.3731774200000000  0.0527369800000000  0.7762015500000000   0.3731774200000000  0.9472630200000000  0.2237984500000000   0.1268225800000000  0.0527369800000000  0.7237984500000000   0.3715456900000000  0.2222966100000000  0.0590169200000000   0.6284543100000000  0.2777033900000000  0.5590169199999999   0.6284543100000000  0.7222966100000000  0.4409830800000000   0.3715456900000000  0.7777033900000000  0.9409830800000000   0.6284543100000000  0.7777033900000000  0.9409830800000000   0.3715456900000000  0.7222966100000000  0.4409830800000000   0.3715456900000000  0.2777033900000000  0.5590169199999999   0.6284543100000000  0.2222966100000000  0.0590169200000000   0.0000000000000000  0.8121278300000000  0.8184329900000000   0.0000000000000000  0.6878721700000000  0.3184329900000000   0.0000000000000000  0.3121278300000000  0.6815670100000000   0.0000000000000000  0.1878721700000000  0.1815670100000000   0.2146552500000000  0.5000000000000000  0.5000000000000000   0.2853447500000000  0.5000000000000000  0.0000000000000000   0.7853447500000000  0.5000000000000000  0.5000000000000000   0.7146552500000001  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3121278300000000  0.8184329900000000   0.5000000000000000  0.1878721700000000  0.3184329900000000   0.5000000000000000  0.8121278300000000  0.6815670100000000   0.5000000000000000  0.6878721700000000  0.1815670100000000   0.7146552500000001  0.0000000000000000  0.5000000000000000   0.7853447500000000  0.0000000000000000  0.0000000000000000   0.2853447500000000  0.0000000000000000  0.5000000000000000   0.2146552500000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000