# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b20348d-0eb5-4d89-9918-9cbb8bf7a552/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 K2Sb4O11 / C2/m (12) / materials id 27140](https://mdr.nims.go.jp/datasets/8867b6d8-f712-40a9-a4e0-cbc0acd48d17)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</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 O K Sb   1.0    19.5949387600000016    0.0000000000000000    0.0359078400000000     0.0000000000000000    7.6047679600000002    0.0000000000000000    -0.6357512900000000    0.0000000000000000    7.1895243600000001 O K Sb  44   8  16Direct   0.1297446900000000  0.6983449700000000  0.6861948300000000   0.3702553100000000  0.1983449700000000  0.3138051700000000   0.3702553100000000  0.8016550300000000  0.3138051700000000   0.1297446900000000  0.3016550300000000  0.6861948300000000   0.2642311000000000  0.7108538099999999  0.8312431499999999   0.2357689000000000  0.2108538100000000  0.1687568500000000   0.2357689000000000  0.7891461900000000  0.1687568500000000   0.2642311000000000  0.2891461900000000  0.8312431499999999   0.4123118700000000  0.7435472100000000  0.9317487700000000   0.0876881300000000  0.2435472100000000  0.0682512300000000   0.0876881300000000  0.7564527900000000  0.0682512300000000   0.4123118700000000  0.2564527900000000  0.9317487700000000   0.0000000000000000  0.3271367500000000  0.5000000000000000   0.0000000000000000  0.6728632500000000  0.5000000000000000   0.1601166000000000  0.0000000000000000  0.8500185400000000   0.3398834000000000  0.5000000000000000  0.1499814600000000   0.3809674700000000  0.0000000000000000  0.6332235100000000   0.1190325300000000  0.5000000000000000  0.3667764900000000   0.3328219200000000  0.0000000000000000  0.9907701200000000   0.1671780800000000  0.5000000000000000  0.0092298800000000   0.0238074400000000  0.5000000000000000  0.8449695100000000   0.4761925600000000  0.0000000000000000  0.1550304900000000   0.6297446900000000  0.1983449700000000  0.6861948300000000   0.8702553100000000  0.6983449700000000  0.3138051700000000   0.8702553100000000  0.3016550300000000  0.3138051700000000   0.6297446900000000  0.8016550300000000  0.6861948300000000   0.7642310999999999  0.2108538100000000  0.8312431499999999   0.7357689000000001  0.7108538099999999  0.1687568500000000   0.7357689000000001  0.2891461900000000  0.1687568500000000   0.7642310999999999  0.7891461900000000  0.8312431499999999   0.9123118700000000  0.2435472100000000  0.9317487700000000   0.5876881300000000  0.7435472100000000  0.0682512300000000   0.5876881300000000  0.2564527900000000  0.0682512300000000   0.9123118700000000  0.7564527900000000  0.9317487700000000   0.5000000000000000  0.8271367500000000  0.5000000000000000   0.5000000000000000  0.1728632500000000  0.5000000000000000   0.6601166000000001  0.5000000000000000  0.8500185400000000   0.8398833999999999  0.0000000000000000  0.1499814600000000   0.8809674700000000  0.5000000000000000  0.6332235100000000   0.6190325300000000  0.0000000000000000  0.3667764900000000   0.8328219200000000  0.5000000000000000  0.9907701200000000   0.6671780800000000  0.0000000000000000  0.0092298800000000   0.5238074400000000  0.0000000000000000  0.8449695100000000   0.9761925600000000  0.5000000000000000  0.1550304900000000   0.2416326500000000  0.0000000000000000  0.5047901200000000   0.2583673500000000  0.5000000000000000  0.4952098800000000   0.0132176700000000  0.0000000000000000  0.7615970100000000   0.4867823300000000  0.5000000000000000  0.2384029900000000   0.7416326500000000  0.5000000000000000  0.5047901200000000   0.7583673500000000  0.0000000000000000  0.4952098800000000   0.5132176700000000  0.5000000000000000  0.7615970100000000   0.9867823300000000  0.0000000000000000  0.2384029900000000   0.0718263400000000  0.5000000000000000  0.5970991100000000   0.4281736600000000  0.0000000000000000  0.4029008900000000   0.0757570700000000  0.5000000000000000  0.1161809500000000   0.4242429300000000  0.0000000000000000  0.8838190500000001   0.1745585400000000  0.2422490600000000  0.9349409100000000   0.3254414600000000  0.7422490600000000  0.0650590900000000   0.3254414600000000  0.2577509400000000  0.0650590900000000   0.1745585400000000  0.7577509400000000  0.9349409100000000   0.5718263400000000  0.0000000000000000  0.5970991100000000   0.9281736600000000  0.5000000000000000  0.4029008900000000   0.5757570700000000  0.0000000000000000  0.1161809500000000   0.9242429300000000  0.5000000000000000  0.8838190500000001   0.6745585400000000  0.7422490600000000  0.9349409100000000   0.8254414600000000  0.2422490600000000  0.0650590900000000   0.8254414600000000  0.7577509400000000  0.0650590900000000   0.6745585400000000  0.2577509400000000  0.9349409100000000vasp-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     1     3     3 0.000 0.000 0.000