# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fd0d8b4-b8d3-4724-a4bc-631ed15e4998/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 Mo6PbI14 / Pn-3 (201) / materials id 569225](https://mdr.nims.go.jp/datasets/ec3f72f0-18f0-45c2-b315-6cf87fa7e637)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>   4</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Mo Pb I   1.0    14.4079128799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4079128799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4079128799999996 Mo Pb I  24   4  56Direct   0.7831620100000000  0.8737045600000000  0.7239065000000000   0.7239065000000000  0.7831620100000000  0.8737045600000000   0.6262954400000000  0.2239065000000000  0.2831620100000000   0.2760935000000000  0.2168379900000000  0.8737045600000000   0.7760935000000000  0.2831620100000000  0.3737045600000000   0.3737045600000000  0.7760935000000000  0.2831620100000000   0.7760935000000000  0.7168379899999999  0.6262954400000000   0.2239065000000000  0.7168379899999999  0.3737045600000000   0.2831620100000000  0.3737045600000000  0.7760935000000000   0.2831620100000000  0.6262954400000000  0.2239065000000000   0.3737045600000000  0.2239065000000000  0.7168379899999999   0.2239065000000000  0.2831620100000000  0.6262954400000000   0.8737045600000000  0.7239065000000000  0.7831620100000000   0.7168379899999999  0.6262954400000000  0.7760935000000000   0.7168379899999999  0.3737045600000000  0.2239065000000000   0.8737045600000000  0.2760935000000000  0.2168379900000000   0.1262954400000000  0.2760935000000000  0.7831620100000000   0.2168379900000000  0.1262954400000000  0.7239065000000000   0.1262954400000000  0.7239065000000000  0.2168379900000000   0.6262954400000000  0.7760935000000000  0.7168379899999999   0.2760935000000000  0.7831620100000000  0.1262954400000000   0.2168379900000000  0.8737045600000000  0.2760935000000000   0.7239065000000000  0.2168379900000000  0.1262954400000000   0.7831620100000000  0.1262954400000000  0.2760935000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.1292577100000000  0.5611119500000000  0.3154387600000000   0.0577198300000000  0.6772742400000000  0.8369728500000000   0.6292577100000001  0.9388880500000000  0.8154387600000000   0.3707422900000000  0.9388880500000000  0.1845612400000000   0.4388880500000000  0.6845612400000001  0.1292577100000000   0.1845612400000000  0.3707422900000000  0.9388880500000000   0.1143764500000000  0.8856235500000000  0.1143764500000000   0.3369728500000000  0.4422801700000000  0.1772742400000000   0.3154387600000000  0.8707422900000000  0.4388880500000000   0.6845612400000001  0.8707422900000000  0.5611119500000000   0.8856235500000000  0.1143764500000000  0.1143764500000000   0.1772742400000000  0.3369728500000000  0.4422801700000000   0.8707422900000000  0.4388880500000000  0.3154387600000000   0.9388880500000000  0.1845612400000000  0.3707422900000000   0.6630271500000000  0.4422801700000000  0.8227257600000000   0.5577198300000000  0.8227257600000000  0.3369728500000000   0.3227257600000000  0.8369728500000000  0.9422801700000000   0.3856235500000000  0.3856235500000000  0.6143764500000000   0.5577198300000000  0.1772742400000000  0.6630271500000000   0.4422801700000000  0.1772742400000000  0.3369728500000000   0.1143764500000000  0.1143764500000000  0.8856235500000000   0.6143764500000000  0.3856235500000000  0.3856235500000000   0.9422801700000000  0.3227257600000000  0.8369728500000000   0.3856235500000000  0.6143764500000000  0.3856235500000000   0.8707422900000000  0.5611119500000000  0.6845612400000001   0.6292577100000001  0.0611119500000000  0.1845612400000000   0.9422801700000000  0.6772742400000000  0.1630271500000000   0.0611119500000000  0.8154387600000000  0.3707422900000000   0.1845612400000000  0.6292577100000001  0.0611119500000000   0.6772742400000000  0.8369728500000000  0.0577198300000000   0.3369728500000000  0.5577198300000000  0.8227257600000000   0.8856235500000000  0.8856235500000000  0.8856235500000000   0.8154387600000000  0.3707422900000000  0.0611119500000000   0.6143764500000000  0.6143764500000000  0.6143764500000000   0.0577198300000000  0.3227257600000000  0.1630271500000000   0.3154387600000000  0.1292577100000000  0.5611119500000000   0.9388880500000000  0.8154387600000000  0.6292577100000001   0.1772742400000000  0.6630271500000000  0.5577198300000000   0.8369728500000000  0.0577198300000000  0.6772742400000000   0.0611119500000000  0.1845612400000000  0.6292577100000001   0.4422801700000000  0.8227257600000000  0.6630271500000000   0.6630271500000000  0.5577198300000000  0.1772742400000000   0.8154387600000000  0.6292577100000001  0.9388880500000000   0.8227257600000000  0.6630271500000000  0.4422801700000000   0.5611119500000000  0.3154387600000000  0.1292577100000000   0.1630271500000000  0.0577198300000000  0.3227257600000000   0.3227257600000000  0.1630271500000000  0.0577198300000000   0.1292577100000000  0.4388880500000000  0.6845612400000001   0.8227257600000000  0.3369728500000000  0.5577198300000000   0.6772742400000000  0.1630271500000000  0.9422801700000000   0.4388880500000000  0.3154387600000000  0.8707422900000000   0.8369728500000000  0.9422801700000000  0.3227257600000000   0.5611119500000000  0.6845612400000001  0.8707422900000000   0.3707422900000000  0.0611119500000000  0.8154387600000000   0.1630271500000000  0.9422801700000000  0.6772742400000000   0.6845612400000001  0.1292577100000000  0.4388880500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     1     1 0.000 0.000 0.000