# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0eef243-cfe7-4b11-9ecb-83354d48006b/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 SrGa2(GeO4)2 / P2_1/c (14) / materials id 540621](https://mdr.nims.go.jp/datasets/f117b418-d26e-4a51-ba2c-4c00ddaf4965)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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 Ge O   1.0     8.5708574399999993    0.0000000000000000   -0.0032816900000000     0.0000000000000000    9.6905303800000002    0.0000000000000000    -0.0794938600000000    0.0000000000000000    9.2280927500000001 Sr Ga Ge O   4   8   8  32Direct   0.2500035100000000  0.5864743100000001  0.8851401400000000   0.7499964900000000  0.0864743100000000  0.6148598599999999   0.7499964900000000  0.4135256900000000  0.1148598600000000   0.2500035100000000  0.9135256899999999  0.3851401400000000   0.9332117500000000  0.0764053300000000  0.2341438300000000   0.0667882500000000  0.5764053300000000  0.2658561700000000   0.0667882500000000  0.9235946700000000  0.7658561699999999   0.9332117500000000  0.4235946700000000  0.7341438300000001   0.5685800900000000  0.8070616900000001  0.0539035300000000   0.4314199100000000  0.3070616900000000  0.4460964700000000   0.4314199100000000  0.1929383100000000  0.9460964700000000   0.5685800900000000  0.6929383099999999  0.5539035299999999   0.5616362800000000  0.0799628700000000  0.2426151700000000   0.4383637200000000  0.5799628700000000  0.2573848300000000   0.4383637200000000  0.9200371300000000  0.7573848300000000   0.5616362800000000  0.4200371300000000  0.7426151700000000   0.9411601700000000  0.8016844400000001  0.0583294900000000   0.0588398300000000  0.3016844400000000  0.4416705100000000   0.0588398300000000  0.1983155600000000  0.9416705100000000   0.9411601700000000  0.6983155599999999  0.5583294900000000   0.0222138900000000  0.9087118900000000  0.1949807000000000   0.9777861100000000  0.4087118900000000  0.3050193000000000   0.9777861100000000  0.0912881100000000  0.8050193000000000   0.0222138900000000  0.5912881100000000  0.6949807000000000   0.4803455400000000  0.9210250500000000  0.1917002600000000   0.5196544599999999  0.4210250500000000  0.3082997400000000   0.5196544599999999  0.0789749500000000  0.8082997400000000   0.4803455400000000  0.5789749500000000  0.6917002600000000   0.9313618500000000  0.6290186400000000  0.1177092800000000   0.0686381500000000  0.1290186400000000  0.3822907200000000   0.0686381500000000  0.3709813600000000  0.8822907200000000   0.9313618500000000  0.8709813600000000  0.6177092800000000   0.5678315600000000  0.6266344600000000  0.1177773700000000   0.4321684400000000  0.1266344600000000  0.3822226300000000   0.4321684400000000  0.3733655400000000  0.8822226300000000   0.5678315600000000  0.8733655400000000  0.6177773700000000   0.0759496900000000  0.8000980200000000  0.9153901900000000   0.9240503100000000  0.3000980200000000  0.5846098100000000   0.9240503100000000  0.1999019800000000  0.0846098100000000   0.0759496900000000  0.6999019799999999  0.4153901900000000   0.4294071100000000  0.8012308000000000  0.9000208700000000   0.5705928900000000  0.3012308000000000  0.5999791300000000   0.5705928900000000  0.1987692000000000  0.0999791300000000   0.4294071100000000  0.6987692000000000  0.4000208700000000   0.7611877499999999  0.8690768100000000  0.0046435600000000   0.2388122500000000  0.3690768100000000  0.4953564400000000   0.2388122500000000  0.1309231900000000  0.9953564400000000   0.7611877499999999  0.6309231900000001  0.5046435600000000   0.7452451200000000  0.0748023400000000  0.3306807700000000   0.2547548800000000  0.5748023400000000  0.1693192300000000   0.2547548800000000  0.9251976600000000  0.6693192299999999   0.7452451200000000  0.4251976600000000  0.8306807700000001vasp-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     2 0.000 0.000 0.000