# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a7ef6a0-4dfd-437c-ab46-f047ba8643f0/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 Sb2F7 / P2_1/m (11) / materials id 28062](https://mdr.nims.go.jp/datasets/895d2229-7b85-4a43-9aba-4970d90d1055)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Sb   1.0     4.7301515199999997    0.0000000000000000    0.0426017600000000     0.0000000000000000   10.7980519200000007    0.0000000000000000    -0.9166875300000000    0.0000000000000000   10.7268688300000008 F Sb  28   8Direct   0.1412324500000000  0.8753532600000000  0.9495007700000000   0.8587675500000000  0.3753532600000000  0.0504992300000000   0.8587675500000000  0.1246467400000000  0.0504992300000000   0.1412324500000000  0.6246467400000000  0.9495007700000000   0.3437130700000000  0.2500000000000000  0.4361743300000000   0.6562869300000000  0.7500000000000000  0.5638256699999999   0.2490058200000000  0.9122812900000000  0.5455015999999999   0.7509941800000000  0.4122812900000000  0.4544984000000000   0.1623199700000000  0.7500000000000000  0.7214048200000001   0.8376800300000000  0.2500000000000000  0.2785951800000000   0.6639209400000000  0.7500000000000000  0.8796164399999999   0.3360790600000000  0.2500000000000000  0.1203835600000000   0.9001295200000000  0.5148333700000001  0.7196376200000000   0.0998704800000000  0.0148333700000000  0.2803623800000000   0.0998704800000000  0.4851666300000000  0.2803623800000000   0.9001295200000000  0.9851666300000000  0.7196376200000000   0.1814608700000000  0.7500000000000000  0.1686670100000000   0.8185391300000000  0.2500000000000000  0.8313329899999999   0.7061249000000001  0.8770812300000000  0.0959128600000000   0.2938751000000000  0.3770812300000000  0.9040871400000000   0.2938751000000000  0.1229187700000000  0.9040871400000000   0.7061249000000001  0.6229187700000001  0.0959128600000000   0.6452632800000000  0.8742025300000000  0.3491513000000000   0.3547367200000000  0.3742025300000000  0.6508487000000001   0.3547367200000000  0.1257974700000000  0.6508487000000001   0.6452632800000000  0.6257974700000000  0.3491513000000000   0.2490058200000000  0.5877187100000000  0.5455015999999999   0.7509941800000000  0.0877187100000000  0.4544984000000000   0.6270963899999999  0.2500000000000000  0.5749885600000000   0.3729036100000000  0.7500000000000000  0.4250114400000000   0.2974458900000000  0.9401565700000000  0.7313426500000000   0.7025541100000000  0.4401565700000000  0.2686573500000000   0.7025541100000000  0.0598434300000000  0.2686573500000000   0.2974458900000000  0.5598434299999999  0.7313426500000000   0.0770293500000000  0.2500000000000000  0.9754998600000000   0.9229706500000000  0.7500000000000000  0.0245001400000000vasp-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