# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8abd889a-6bab-4f40-8757-f2330f386387/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 Sb2Pb2S5 / Pnma (62) / materials id 504814](https://mdr.nims.go.jp/datasets/b93121d7-2690-422d-979e-92830b7ff268)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Pb Sb S   1.0    19.6147310700000013    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9645589800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1860715699999993 Pb Sb S   8   8  20Direct   0.2105361700000000  0.2500000000000000  0.1749248800000000   0.7894638300000000  0.7500000000000000  0.8250751199999999   0.2894638300000000  0.7500000000000000  0.6749248800000001   0.7105361700000000  0.2500000000000000  0.3250751200000000   0.0979252400000000  0.2500000000000000  0.5046951000000000   0.9020747600000000  0.7500000000000000  0.4953049000000000   0.4020747600000000  0.7500000000000000  0.0046951000000000   0.5979252400000000  0.2500000000000000  0.9953049000000000   0.3707937200000000  0.2500000000000000  0.3869760800000000   0.6292062800000000  0.7500000000000000  0.6130239200000001   0.1292062800000000  0.7500000000000000  0.8869760799999999   0.8707937200000000  0.2500000000000000  0.1130239200000000   0.4737273400000000  0.2500000000000000  0.7054514500000000   0.5262726599999998  0.7500000000000000  0.2945485500000000   0.0262726600000000  0.7500000000000000  0.2054514500000000   0.9737273400000001  0.2500000000000000  0.7945485500000000   0.2636977500000000  0.2500000000000000  0.4964870800000000   0.7363022500000000  0.7500000000000000  0.5035129199999999   0.2363022500000000  0.7500000000000000  0.9964870800000000   0.7636977500000000  0.2500000000000000  0.0035129200000000   0.8674574500000000  0.2500000000000000  0.6796110500000000   0.1325425500000000  0.7500000000000000  0.3203889500000000   0.6325425499999999  0.7500000000000000  0.1796110500000000   0.3674574500000000  0.2500000000000000  0.8203889500000000   0.1685591500000000  0.2500000000000000  0.7547122200000000   0.8314408500000000  0.7500000000000000  0.2452877800000000   0.3314408500000000  0.7500000000000000  0.2547122200000000   0.6685591500000000  0.2500000000000000  0.7452877800000000   0.4798161100000000  0.2500000000000000  0.1387281700000000   0.5201838900000000  0.7500000000000000  0.8612718300000000   0.0201838900000000  0.7500000000000000  0.6387281700000000   0.9798161100000000  0.2500000000000000  0.3612718300000000   0.0777682800000000  0.2500000000000000  0.0671748200000000   0.9222317200000000  0.7500000000000000  0.9328251800000000   0.4222317200000000  0.7500000000000000  0.5671748200000000   0.5777682800000000  0.2500000000000000  0.4328251800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     2 0.000 0.000 0.000