# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/41c304ea-392b-4094-8780-bb15862d2ff0/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 Sr2InF7 / P2_1/c (14) / materials id 14283](https://mdr.nims.go.jp/datasets/64879aad-fcc8-49cb-8fe2-ae783209914c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 F Sr In   1.0     5.4677379600000000    0.0000000000000000   -0.0051950500000000     0.0000000000000000   12.2529743799999995    0.0000000000000000    -0.0931273800000000    0.0000000000000000    8.2796413100000006 F Sr In  28   8   4Direct   0.2045265000000000  0.1412936600000000  0.0353746300000000   0.7954734999999999  0.6412936600000000  0.4646253700000000   0.7954734999999999  0.8587063400000000  0.9646253700000000   0.2045265000000000  0.3587063400000000  0.5353746300000000   0.6321028300000000  0.4271504700000000  0.3748300300000000   0.3678971700000000  0.9271504699999999  0.1251699700000000   0.3678971700000000  0.5728495300000001  0.6251699700000000   0.6321028300000000  0.0728495300000000  0.8748300300000000   0.5045835000000001  0.7720148400000000  0.7027279300000000   0.4954165000000000  0.2720148400000000  0.7972720700000000   0.4954165000000000  0.2279851600000000  0.2972720700000000   0.5045835000000001  0.7279851600000000  0.2027279300000000   0.5053053300000000  0.6040260100000000  0.9265717200000000   0.4946946700000000  0.1040260100000000  0.5734282800000000   0.4946946700000000  0.3959739900000000  0.0734282800000000   0.5053053300000000  0.8959739900000000  0.4265717200000000   0.9881961900000000  0.7559141500000000  0.6937086900000000   0.0118038100000000  0.2559141500000000  0.8062913100000000   0.0118038100000000  0.2440858500000000  0.3062913100000000   0.9881961900000000  0.7440858500000000  0.1937086900000000   0.9867263800000000  0.6042574800000000  0.9112786500000000   0.0132736200000000  0.1042574800000000  0.5887213499999999   0.0132736200000000  0.3957425200000000  0.0887213500000000   0.9867263800000000  0.8957425200000000  0.4112786500000000   0.1972530200000000  0.9573806400000000  0.7879646499999999   0.8027469800000000  0.4573806400000000  0.7120353500000001   0.8027469800000000  0.0426193600000000  0.2120353500000000   0.1972530200000000  0.5426193600000000  0.2879646500000000   0.2350762000000000  0.7212126700000000  0.4461821100000000   0.7649238000000000  0.2212126700000000  0.0538178900000000   0.7649238000000000  0.2787873300000000  0.5538178899999999   0.2350762000000000  0.7787873300000000  0.9461821100000000   0.7641715900000000  0.9381355200000000  0.6758725600000000   0.2358284100000000  0.4381355200000000  0.8241274400000000   0.2358284100000000  0.0618644800000000  0.3241274400000000   0.7641715900000000  0.5618644800000000  0.1758725600000000   0.7207007300000000  0.6251734000000000  0.7128966100000000   0.2792992700000000  0.1251734000000000  0.7871033900000000   0.2792992700000000  0.3748266000000000  0.2871033900000000   0.7207007300000000  0.8748266000000000  0.2128966100000000vasp-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     2     2 0.000 0.000 0.000