# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a3ecabb-d5a7-4e5e-baf3-d4948577e6ac/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 SrGa12O19 / P6_3mc (186) / materials id 863423](https://mdr.nims.go.jp/datasets/8dc2876f-0e2e-4b5e-82d9-33c5c1f939f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Sr Ga O   1.0     5.8160508699999998    0.0000000000000000    0.0000000000000000    -2.9080254499999998    5.0368478000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.7958627599999986 Sr Ga O   2  24  38Direct   0.3333333300000000  0.6666666700000000  0.7501774100000000   0.6666666700000000  0.3333333300000000  0.2501774100000000   0.1681785700000000  0.3363570900000000  0.8904242900000000   0.1681226200000000  0.3362452300000000  0.6100818000000000   0.3333333300000000  0.6666666700000000  0.0275368800000000   0.3333333300000000  0.6666666700000000  0.1901477700000000   0.3333333300000000  0.6666666700000000  0.3103320600000000   0.6637547699999999  0.8318773800000000  0.6100818000000000   0.0000000000000000  0.0000000000000000  0.0002509000000000   0.0000000000000000  0.0000000000000000  0.2505622700000000   0.0000000000000000  0.0000000000000000  0.7505622700000000   0.3333333300000000  0.6666666700000000  0.4729511700000000   0.0000000000000000  0.0000000000000000  0.5002509000000002   0.6636429100000000  0.8318214300000000  0.8904242900000000   0.1681226200000000  0.8318773800000000  0.6100818000000000   0.1681785700000000  0.8318214300000000  0.8904242900000000   0.8318773800000000  0.1681226200000000  0.1100818000000000   0.8318214300000000  0.1681785700000000  0.3904242900000000   0.3363570900000000  0.1681785700000000  0.3904242900000000   0.3362452300000000  0.1681226200000000  0.1100818000000000   0.6666666700000000  0.3333333300000000  0.6901477700000000   0.6666666700000000  0.3333333300000000  0.8103320600000000   0.6666666700000000  0.3333333300000000  0.9729511700000000   0.6666666700000000  0.3333333300000000  0.5275368800000000   0.8318773800000000  0.6637547699999999  0.1100818000000000   0.8318214300000000  0.6636429100000000  0.3904242900000000   0.1554138800000000  0.3108277400000000  0.0530184100000000   0.1553853500000000  0.3107707300000000  0.4474248200000000   0.4949289700000000  0.5050710300000000  0.8494918400000000   0.4949372100000000  0.5050627900000000  0.6510006500000001   0.1824518500000000  0.3649037100000000  0.2502656100000000   0.3333333300000000  0.6666666700000000  0.9449209000000000   0.0000000000000000  0.0000000000000000  0.1509047500000000   0.6891722600000000  0.8445861200000000  0.0530184100000000   0.6350962900000000  0.8175481500000000  0.2502656100000000   0.0000000000000000  0.0000000000000000  0.6509047500000000   0.3333333300000000  0.6666666700000000  0.5555581900000000   0.6892292700000000  0.8446146500000000  0.4474248200000000   0.0101255700000000  0.5050627900000000  0.6510006500000001   0.0000000000000000  0.0000000000000000  0.3494918400000000   0.0101420600000000  0.5050710300000000  0.8494918400000000   0.0000000000000000  0.0000000000000000  0.8494918400000000   0.1824518500000000  0.8175481500000000  0.2502656100000000   0.8445861200000000  0.1554138800000000  0.5530184100000000   0.8446146500000000  0.1553853500000000  0.9474248199999999   0.4949372100000000  0.9898744300000000  0.6510006500000001   0.4949289700000000  0.9898579400000000  0.8494918400000000   0.5050627900000000  0.0101255700000000  0.1510006500000000   0.5050710300000000  0.0101420600000000  0.3494918400000000   0.1554138800000000  0.8445861200000000  0.0530184100000000   0.1553853500000000  0.8446146500000000  0.4474248200000000   0.8175481500000000  0.1824518500000000  0.7502656100000000   0.9898744300000000  0.4949372100000000  0.1510006500000000   0.9898579400000000  0.4949289700000000  0.3494918400000000   0.6666666700000000  0.3333333300000000  0.0555581900000000   0.6666666700000000  0.3333333300000000  0.4449209000000000   0.3107707300000000  0.1553853500000000  0.9474248199999999   0.3108277400000000  0.1554138800000000  0.5530184100000000   0.3649037100000000  0.1824518500000000  0.7502656100000000   0.8175481500000000  0.6350962900000000  0.7502656100000000   0.5050627900000000  0.4949372100000000  0.1510006500000000   0.5050710300000000  0.4949289700000000  0.3494918400000000   0.8446146500000000  0.6892292700000000  0.9474248199999999   0.8445861200000000  0.6891722600000000  0.5530184100000000vasp-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     4     4     1 0.000 0.000 0.000