# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a235fcee-c690-4a6a-b3fe-220b9fbec4f7/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 In2PbS4 / Pnma (62) / materials id 619279](https://mdr.nims.go.jp/datasets/0d95fbed-dd02-4539-bd0a-7de0affe3b79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Pb S   1.0    11.5697391700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8440036300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7259404800000002 In Pb S   8   4  16Direct   0.5802596799999999  0.2500000000000000  0.3997668300000000   0.0655127300000000  0.2500000000000000  0.6087296099999999   0.4197403200000000  0.7500000000000000  0.6002331700000000   0.9197403200000001  0.7500000000000000  0.8997668300000000   0.5655127300000000  0.2500000000000000  0.8912703900000000   0.0802596800000000  0.2500000000000000  0.1002331700000000   0.9344872700000000  0.7500000000000000  0.3912703900000000   0.4344872700000000  0.7500000000000000  0.1087296100000000   0.2603519900000000  0.7500000000000000  0.3356277800000000   0.7396480100000000  0.2500000000000000  0.6643722200000000   0.7603519900000000  0.7500000000000000  0.1643722200000000   0.2396480100000000  0.2500000000000000  0.8356277800000000   0.3741490500000000  0.2500000000000000  0.4717332200000000   0.5289187900000001  0.7500000000000000  0.2823610200000000   0.9089506200000000  0.7500000000000000  0.5750350200000001   0.8741490500000000  0.2500000000000000  0.0282667800000000   0.4089506200000000  0.7500000000000000  0.9249649800000000   0.1258509500000000  0.7500000000000000  0.9717332200000000   0.7060097800000000  0.7500000000000000  0.8357310400000000   0.2939902200000000  0.2500000000000000  0.1642689600000000   0.6258509500000000  0.7500000000000000  0.5282667800000000   0.5910493800000001  0.2500000000000000  0.0750350200000000   0.2060097800000000  0.7500000000000000  0.6642689600000000   0.9710812100000000  0.2500000000000000  0.7823610200000000   0.4710812100000000  0.2500000000000000  0.7176389800000000   0.0289187900000000  0.7500000000000000  0.2176389800000000   0.0910493800000000  0.2500000000000000  0.4249649800000000   0.7939902200000000  0.2500000000000000  0.3357310400000000vasp-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     2     5     1 0.000 0.000 0.000