# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/614d23a5-14fe-4acb-8189-2ce924e2c083/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 SrGa4O7 / C2/c (15) / materials id 18253](https://mdr.nims.go.jp/datasets/b4cec022-67f5-432a-9d6a-026cffea599d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_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 O Ga Sr   1.0    13.5012274699999999    0.0000000000000000   -0.0508632900000000     0.0000000000000000    9.2106820299999992    0.0000000000000000    -1.5450599100000000    0.0000000000000000    5.4968500999999996 O Ga Sr  28  16   4Direct   0.0000000000000000  0.9632573800000001  0.7500000000000000   0.0000000000000000  0.0367426200000000  0.2500000000000000   0.8802474700000000  0.2430088700000000  0.8568672200000000   0.1197525300000000  0.2430088700000000  0.6431327800000000   0.1197525300000000  0.7569911300000001  0.1431327800000000   0.8802474700000000  0.7569911300000001  0.3568672200000000   0.1154138400000000  0.5463236700000000  0.5538607000000000   0.8845861600000000  0.5463236700000000  0.9461393000000000   0.6885207400000000  0.5635190000000000  0.0925849900000000   0.3114792600000000  0.5635190000000000  0.4074150100000000   0.3114792600000000  0.4364810000000000  0.9074150100000000   0.6885207400000000  0.4364810000000000  0.5925849900000000   0.1154138400000000  0.4536763300000000  0.0538607000000000   0.8845861600000000  0.4536763300000000  0.4461393000000000   0.5000000000000000  0.4632573800000000  0.7500000000000000   0.5000000000000000  0.5367426199999998  0.2500000000000000   0.3802474700000000  0.7430088699999999  0.8568672200000000   0.6197525300000000  0.7430088699999999  0.6431327800000000   0.6197525300000000  0.2569911300000000  0.1431327800000000   0.3802474700000000  0.2569911300000000  0.3568672200000000   0.6154138400000000  0.0463236700000000  0.5538607000000000   0.3845861600000000  0.0463236700000000  0.9461393000000000   0.1885207400000000  0.0635190000000000  0.0925849900000000   0.8114792600000000  0.0635190000000000  0.4074150100000000   0.8114792600000000  0.9364810000000000  0.9074150100000000   0.1885207400000000  0.9364810000000000  0.5925849900000000   0.6154138400000000  0.9536763300000000  0.0538607000000000   0.3845861600000000  0.9536763300000000  0.4461393000000000   0.8317410900000000  0.4117143400000000  0.7018257500000000   0.1682589100000000  0.4117143400000000  0.7981742500000000   0.1682589100000000  0.5882856599999999  0.2981742500000000   0.8317410900000000  0.5882856599999999  0.2018257500000000   0.3811146300000000  0.5605518300000000  0.7439629200000000   0.6188853700000000  0.5605518300000000  0.7560370800000000   0.3811146300000000  0.4394481700000000  0.2439629200000000   0.6188853700000000  0.4394481700000000  0.2560370800000000   0.3317410900000000  0.9117143400000000  0.7018257500000000   0.6682589100000000  0.9117143400000000  0.7981742500000000   0.6682589100000000  0.0882856600000000  0.2981742500000000   0.3317410900000000  0.0882856600000000  0.2018257500000000   0.8811146300000000  0.0605518300000000  0.7439629200000000   0.1188853700000000  0.0605518300000000  0.7560370800000000   0.8811146300000000  0.9394481700000000  0.2439629200000000   0.1188853700000000  0.9394481700000000  0.2560370800000000   0.0000000000000000  0.6854659000000001  0.7500000000000000   0.0000000000000000  0.3145341000000000  0.2500000000000000   0.5000000000000000  0.1854659000000000  0.7500000000000000   0.5000000000000000  0.8145341000000000  0.2500000000000000vasp-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