# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27c11eec-a91c-4611-af61-ff627b641860/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 Si3Os2 / Pbcn (60) / materials id 16608](https://mdr.nims.go.jp/datasets/439c6192-cb8a-461c-b7ed-4972c3fc475a)

## 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>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    11.1352106499999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9600798299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5762020300000001 Si Os  24  16Direct   0.3701272400000000  0.1078170100000000  0.6055974600000000   0.1298727600000000  0.3921829900000000  0.1055974600000000   0.6298727600000000  0.1078170100000000  0.8944025400000000   0.8701272400000000  0.3921829900000000  0.3944025400000000   0.6298727600000000  0.8921829900000000  0.3944025400000000   0.8701272400000000  0.6078170100000000  0.8944025400000000   0.3701272400000000  0.8921829900000000  0.1055974600000000   0.1298727600000000  0.6078170100000000  0.6055974600000000   0.1814948100000000  0.0633122600000000  0.9109698300000000   0.3185051900000000  0.4366877400000000  0.4109698300000000   0.8185051900000000  0.0633122600000000  0.5890301700000000   0.6814948100000000  0.4366877400000000  0.0890301700000000   0.8185051900000000  0.9366877400000000  0.0890301700000000   0.6814948100000000  0.5633122600000000  0.5890301700000000   0.1814948100000000  0.9366877400000000  0.4109698300000000   0.3185051900000000  0.5633122600000000  0.9109698300000000   0.4262602300000000  0.7056958099999999  0.5564643300000001   0.0737397700000000  0.7943041900000000  0.0564643300000000   0.5737397700000000  0.7056958099999999  0.9435356700000000   0.9262602300000000  0.7943041900000000  0.4435356700000000   0.5737397700000000  0.2943041900000000  0.4435356700000000   0.9262602300000000  0.2056958100000000  0.9435356700000000   0.4262602300000000  0.2943041900000000  0.0564643300000000   0.0737397700000000  0.2056958100000000  0.5564643300000001   0.5000000000000000  0.9240716600000000  0.7500000000000000   0.0000000000000000  0.5759283399999999  0.2500000000000000   0.5000000000000000  0.0759283400000000  0.2500000000000000   0.0000000000000000  0.4240716600000000  0.7500000000000000   0.5000000000000000  0.4617439500000000  0.7500000000000000   0.0000000000000000  0.0382560500000000  0.2500000000000000   0.5000000000000000  0.5382560500000000  0.2500000000000000   0.0000000000000000  0.9617439500000000  0.7500000000000000   0.2545996400000000  0.3132585300000000  0.7640381900000000   0.2454003600000000  0.1867414700000000  0.2640381900000000   0.7454003600000000  0.3132585300000000  0.7359618100000000   0.7545996400000000  0.1867414700000000  0.2359618100000000   0.7454003600000000  0.6867414700000001  0.2359618100000000   0.7545996400000000  0.8132585300000000  0.7359618100000000   0.2545996400000000  0.6867414700000001  0.2640381900000000   0.2454003600000000  0.8132585300000000  0.7640381900000000vasp-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