# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1f704ea-bd2c-484d-84a3-9c6bdc1ef912/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 Sm3GaO6 / Cmc2_1 (36) / materials id 31110](https://mdr.nims.go.jp/datasets/3d7f7d2a-395f-44d7-ac62-34b14fb1fc98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 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 O Ga Sm   1.0     9.0192907699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3041461699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5008966299999997 O Ga Sm  24   4  12Direct   0.5000000000000000  0.2841746800000000  0.1696174500000000   0.5000000000000000  0.7158253200000000  0.6696174500000001   0.5000000000000000  0.4606781700000000  0.6377773799999999   0.5000000000000000  0.5393218300000000  0.1377773800000000   0.3405111900000000  0.9859138100000000  0.6967668499999999   0.6594888100000000  0.0140861900000000  0.1967668500000000   0.6594888100000000  0.9859138100000000  0.6967668499999999   0.3405111900000000  0.0140861900000000  0.1967668500000000   0.6564630700000000  0.7615454500000001  0.1737189300000000   0.3435369300000000  0.2384545500000000  0.6737189299999999   0.3435369300000000  0.7615454500000001  0.1737189300000000   0.6564630700000000  0.2384545500000000  0.6737189299999999   0.0000000000000000  0.7841746800000000  0.1696174500000000   0.0000000000000000  0.2158253200000000  0.6696174500000001   0.0000000000000000  0.9606781700000000  0.6377773799999999   0.0000000000000000  0.0393218300000000  0.1377773800000000   0.8405111900000000  0.4859138100000000  0.6967668499999999   0.1594888100000000  0.5140861900000000  0.1967668500000000   0.1594888100000000  0.4859138100000000  0.6967668499999999   0.8405111900000000  0.5140861900000000  0.1967668500000000   0.1564630700000000  0.2615454500000000  0.1737189300000000   0.8435369300000000  0.7384545499999999  0.6737189299999999   0.8435369300000000  0.2615454500000000  0.1737189300000000   0.1564630700000000  0.7384545499999999  0.6737189299999999   0.5000000000000000  0.3080044000000000  0.5008917399999999   0.5000000000000000  0.6919956000000000  0.0008917400000000   0.0000000000000000  0.8080044000000000  0.5008917399999999   0.0000000000000000  0.1919956000000000  0.0008917400000000   0.5000000000000000  0.1033827400000000  0.9222219200000000   0.5000000000000000  0.8966172600000000  0.4222219200000000   0.1926967200000000  0.8944256900000001  0.9684549700000000   0.8073032800000000  0.1055743100000000  0.4684549700000000   0.8073032800000000  0.8944256900000001  0.9684549700000000   0.1926967200000000  0.1055743100000000  0.4684549700000000   0.0000000000000000  0.6033827400000000  0.9222219200000000   0.0000000000000000  0.3966172600000000  0.4222219200000000   0.6926967200000000  0.3944256900000000  0.9684549700000000   0.3073032800000000  0.6055743099999999  0.4684549700000000   0.3073032800000000  0.3944256900000000  0.9684549700000000   0.6926967200000000  0.6055743099999999  0.4684549700000000vasp-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     2     2     4 0.000 0.000 0.000