# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa571d6c-0c95-42d4-941c-127ae197e492/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 SnF2 / C2/c (15) / materials id 2843](https://mdr.nims.go.jp/datasets/a7eac881-c4ee-44fa-b627-107ddfdae78c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_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 Sn   1.0    12.7011767300000002    0.0000000000000000   -0.0129277000000000     0.0000000000000000    4.9173306700000001    0.0000000000000000    -4.2067648999999996    0.0000000000000000   13.1615297000000009 F Sn  32  16Direct   0.4599618300000000  0.6552404500000000  0.4151356200000000   0.5400381700000000  0.6552404500000000  0.0848643800000000   0.5400381700000000  0.3447595500000000  0.5848643800000000   0.4599618300000000  0.3447595500000000  0.9151356200000000   0.6734235100000000  0.1543673000000000  0.0396098700000000   0.8265764900000000  0.6543673000000000  0.4603901300000000   0.3265764900000000  0.8456327000000000  0.9603901300000000   0.1734235100000000  0.3456327000000000  0.5396098700000000   0.2463185700000000  0.2129635000000000  0.8033937799999999   0.2536814300000000  0.7129635000000000  0.6966062200000001   0.7536814300000000  0.7870365000000000  0.1966062200000000   0.7463185700000000  0.2870365000000000  0.3033937800000000   0.3867905200000000  0.2123616400000000  0.6783403299999999   0.6132094800000000  0.2123616400000000  0.8216596700000001   0.6132094800000000  0.7876383600000000  0.3216596700000000   0.3867905200000000  0.7876383600000000  0.1783403300000000   0.9599618300000000  0.1552404500000000  0.4151356200000000   0.0400381700000000  0.1552404500000000  0.0848643800000000   0.0400381700000000  0.8447595500000000  0.5848643800000000   0.9599618300000000  0.8447595500000000  0.9151356200000000   0.1734235100000000  0.6543673000000000  0.0396098700000000   0.3265764900000000  0.1543673000000000  0.4603901300000000   0.8265764900000000  0.3456327000000000  0.9603901300000000   0.6734235100000000  0.8456327000000000  0.5396098700000000   0.7463185700000000  0.7129635000000000  0.8033937799999999   0.7536814300000000  0.2129635000000000  0.6966062200000001   0.2536814300000000  0.2870365000000000  0.1966062200000000   0.2463185700000000  0.7870365000000000  0.3033937800000000   0.8867905200000000  0.7123616400000000  0.6783403299999999   0.1132094800000000  0.7123616400000000  0.8216596700000001   0.1132094800000000  0.2876383600000000  0.3216596700000000   0.8867905200000000  0.2876383600000000  0.1783403300000000   0.6133579600000000  0.0232595200000000  0.1844283800000000   0.8866420400000000  0.5232595200000000  0.3155716200000000   0.3866420400000000  0.9767404800000000  0.8155716200000001   0.1133579600000000  0.4767404800000000  0.6844283799999999   0.3699336600000000  0.5007666000000000  0.0582142600000000   0.6300663399999999  0.5007666000000000  0.4417857400000000   0.6300663399999999  0.4992334000000000  0.9417857400000000   0.3699336600000000  0.4992334000000000  0.5582142600000000   0.1133579600000000  0.5232595200000000  0.1844283800000000   0.3866420400000000  0.0232595200000000  0.3155716200000000   0.8866420400000000  0.4767404800000000  0.8155716200000001   0.6133579600000000  0.9767404800000000  0.6844283799999999   0.8699336600000001  0.0007666000000000  0.0582142600000000   0.1300663400000000  0.0007666000000000  0.4417857400000000   0.1300663400000000  0.9992334000000000  0.9417857400000000   0.8699336600000001  0.9992334000000000  0.5582142600000000vasp-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     4     1 0.000 0.000 0.000