# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16d2fa5b-ce78-4e14-a861-a094b66fdf22/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 As3Pb5ClO12 / P6_3/m (176) / materials id 645291](https://mdr.nims.go.jp/datasets/124f8b92-d23c-49af-945b-d17f483d5e4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  20</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 As Pb Cl O   1.0    10.2776190399999994    0.0000000100000000    0.0000000000000000    -5.1388095299999996    8.9006791700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3241353299999998 As Pb Cl O   6  10   2  24Direct   0.3804117900000000  0.4086707600000000  0.2500000000000000   0.5913292400000000  0.9717410300000000  0.2500000000000000   0.9717410300000000  0.3804117900000000  0.7500000000000000   0.0282589700000000  0.6195882100000000  0.2500000000000000   0.4086707600000000  0.0282589700000000  0.7500000000000000   0.6195882100000000  0.5913292400000000  0.7500000000000000   0.2534820800000000  0.2395932800000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.4953427200000000   0.2395932800000000  0.9861112100000000  0.2500000000000000   0.7604067200000000  0.0138887900000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5046572800000000   0.9861112100000000  0.7465179200000001  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.0046572800000000   0.0138887900000000  0.2534820800000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9953427200000000   0.7465179200000001  0.7604067200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9058965200000000  0.2644464300000000  0.9345616600000000   0.2644464300000000  0.3585499100000000  0.0654383400000000   0.6414500900000000  0.9058965200000000  0.0654383400000000   0.5060248700000001  0.6666074100000000  0.7500000000000000   0.3333925900000000  0.8394174500000000  0.7500000000000000   0.5182783300000000  0.3983626600000000  0.7500000000000000   0.2644464300000000  0.3585499100000000  0.4345616600000000   0.3585499100000000  0.0941034800000000  0.5654383400000000   0.9058965200000000  0.2644464300000000  0.5654383400000000   0.0941034800000000  0.7355535700000000  0.0654383400000000   0.1199156700000000  0.5182783300000000  0.2500000000000000   0.6016373400000000  0.1199156700000000  0.7500000000000000   0.8800843300000000  0.4817216700000000  0.7500000000000000   0.6666074100000000  0.1605825500000000  0.2500000000000000   0.8394174500000000  0.5060248700000001  0.2500000000000000   0.3983626600000000  0.8800843300000000  0.2500000000000000   0.1605825500000000  0.4939751300000000  0.7500000000000000   0.6414500900000000  0.9058965200000000  0.4345616600000000   0.0941034800000000  0.7355535700000000  0.4345616600000000   0.7355535700000000  0.6414500900000000  0.9345616600000000   0.7355535700000000  0.6414500900000000  0.5654383400000000   0.4817216700000000  0.6016373400000000  0.2500000000000000   0.3585499100000000  0.0941034800000000  0.9345616600000000   0.4939751300000000  0.3333925900000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000