# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0caa648f-37a6-43b7-a436-b73d0ad7b6a2/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 K2Pb(SO4)2 / R-3m (166) / materials id 21099](https://mdr.nims.go.jp/datasets/01fd0db3-9c32-4e7b-9c27-3a1798de6bc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_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 O S K Pb   1.0     5.4971366300000000    0.0000000000000000    0.0000000000000000    -2.7485683100000000    4.7606599699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9314372400000011 O S K Pb  24   6   6   3Direct   0.1856669600000000  0.8143330400000000  0.0922607600000000   0.1856669600000000  0.3713339300000000  0.0922607600000000   0.6286660700000000  0.8143330400000000  0.0922607600000000   0.0380005900000000  0.5190003000000001  0.2410725700000000   0.4809997000000000  0.5190003000000001  0.2410725700000000   0.6666666700000000  0.3333333300000000  0.0027551100000000   0.0000000000000000  0.0000000000000000  0.3305782200000000   0.4809997000000000  0.9619994100000000  0.2410725700000000   0.8523336300000000  0.1476663700000000  0.4255941000000000   0.8523336300000000  0.7046672600000000  0.4255941000000000   0.2953327400000000  0.1476663700000000  0.4255941000000000   0.7046672600000000  0.8523336300000000  0.5744059000000000   0.1476663700000000  0.8523336300000000  0.5744059000000000   0.3333333300000000  0.6666666700000000  0.3360884500000000   0.6666666700000000  0.3333333300000000  0.6639115500000000   0.1476663700000000  0.2953327400000000  0.5744059000000000   0.5190003000000001  0.4809997000000000  0.7589274300000000   0.5190003000000001  0.0380005900000000  0.7589274300000000   0.9619994100000000  0.4809997000000000  0.7589274300000000   0.3713339300000000  0.1856669600000000  0.9077392399999999   0.8143330400000000  0.1856669600000000  0.9077392399999999   0.0000000000000000  0.0000000000000000  0.6694217800000000   0.3333333300000000  0.6666666700000000  0.9972448900000001   0.8143330400000000  0.6286660700000000  0.9077392399999999   0.3333333300000000  0.6666666700000000  0.0678110600000000   0.3333333300000000  0.6666666700000000  0.2655222700000000   0.0000000000000000  0.0000000000000000  0.4011443900000000   0.0000000000000000  0.0000000000000000  0.5988556100000000   0.6666666700000000  0.3333333300000000  0.7344777300000001   0.6666666700000000  0.3333333300000000  0.9321889400000000   0.0000000000000000  0.0000000000000000  0.2020718200000000   0.6666666700000000  0.3333333300000000  0.1312615200000000   0.6666666700000000  0.3333333300000000  0.5354051500000000   0.3333333300000000  0.6666666700000000  0.4645948500000000   0.3333333300000000  0.6666666700000000  0.8687384800000000   0.0000000000000000  0.0000000000000000  0.7979281800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     1 0.000 0.000 0.000