# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73987e03-eb86-4aaf-b19e-5adf1b6f49ef/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 Mo6PbBr14 / Pn-3 (201) / materials id 649327](https://mdr.nims.go.jp/datasets/15a7f98c-e78e-4aaf-b74e-892aabb89d0b)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Br   1.0    13.5549877900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5549877900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5549877900000002 Mo Pb Br  24   4  56Direct   0.8794951200000000  0.2771676700000000  0.2155500400000000   0.7771676700000000  0.7155500400000000  0.6205048799999999   0.7844499600000000  0.8794951200000000  0.7228323300000000   0.1205048800000000  0.7228323300000000  0.2155500400000000   0.7228323300000000  0.2155500400000000  0.1205048800000000   0.7844499600000000  0.1205048800000000  0.2771676700000000   0.3794951200000000  0.2228323300000000  0.7155500400000000   0.3794951200000000  0.7771676700000000  0.2844499600000000   0.2155500400000000  0.1205048800000000  0.7228323300000000   0.2844499600000000  0.3794951200000000  0.7771676700000000   0.8794951200000000  0.7228323300000000  0.7844499600000000   0.7771676700000000  0.2844499600000000  0.3794951200000000   0.6205048799999999  0.2228323300000000  0.2844499600000000   0.7228323300000000  0.7844499600000000  0.8794951200000000   0.2844499600000000  0.6205048799999999  0.2228323300000000   0.7155500400000000  0.6205048799999999  0.7771676700000000   0.2771676700000000  0.2155500400000000  0.8794951200000000   0.2228323300000000  0.2844499600000000  0.6205048799999999   0.7155500400000000  0.3794951200000000  0.2228323300000000   0.1205048800000000  0.2771676700000000  0.7844499600000000   0.2771676700000000  0.7844499600000000  0.1205048800000000   0.2228323300000000  0.7155500400000000  0.3794951200000000   0.2155500400000000  0.8794951200000000  0.2771676700000000   0.6205048799999999  0.7771676700000000  0.7155500400000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.3850773700000000  0.3850773700000000  0.6149226300000000   0.1293139000000000  0.5620411800000000  0.3159215800000000   0.5588061799999999  0.1783772000000000  0.6621381300000000   0.8216228000000000  0.6621381300000000  0.4411938200000000   0.1783772000000000  0.3378618700000000  0.4411938200000000   0.8159215800000000  0.3706861000000000  0.0620411800000000   0.3216228000000000  0.8378618700000000  0.9411938200000000   0.6293139000000000  0.9379588200000000  0.8159215800000000   0.0620411800000000  0.1840784200000000  0.6293139000000000   0.3216228000000000  0.1621381300000000  0.0588061800000000   0.1149226300000000  0.8850773700000000  0.1149226300000000   0.1149226300000000  0.1149226300000000  0.8850773700000000   0.8216228000000000  0.3378618700000000  0.5588061799999999   0.8706861000000000  0.5620411800000000  0.6840784200000001   0.0588061800000000  0.3216228000000000  0.1621381300000000   0.1783772000000000  0.6621381300000000  0.5588061799999999   0.6149226300000000  0.3850773700000000  0.3850773700000000   0.5620411800000000  0.3159215800000000  0.1293139000000000   0.6840784200000001  0.1293139000000000  0.4379588200000000   0.3706861000000000  0.9379588200000000  0.1840784200000000   0.4411938200000000  0.8216228000000000  0.6621381300000000   0.5588061799999999  0.8216228000000000  0.3378618700000000   0.8850773700000000  0.8850773700000000  0.8850773700000000   0.0588061800000000  0.6783772000000000  0.8378618700000000   0.3159215800000000  0.8706861000000000  0.4379588200000000   0.9379588200000000  0.1840784200000000  0.3706861000000000   0.3850773700000000  0.6149226300000000  0.3850773700000000   0.4379588200000000  0.6840784200000001  0.1293139000000000   0.9379588200000000  0.8159215800000000  0.6293139000000000   0.6783772000000000  0.8378618700000000  0.0588061800000000   0.8378618700000000  0.0588061800000000  0.6783772000000000   0.0620411800000000  0.8159215800000000  0.3706861000000000   0.1840784200000000  0.6293139000000000  0.0620411800000000   0.9411938200000000  0.3216228000000000  0.8378618700000000   0.1293139000000000  0.4379588200000000  0.6840784200000001   0.3706861000000000  0.0620411800000000  0.8159215800000000   0.9411938200000000  0.6783772000000000  0.1621381300000000   0.6621381300000000  0.5588061799999999  0.1783772000000000   0.8706861000000000  0.4379588200000000  0.3159215800000000   0.8850773700000000  0.1149226300000000  0.1149226300000000   0.3378618700000000  0.5588061799999999  0.8216228000000000   0.8159215800000000  0.6293139000000000  0.9379588200000000   0.3378618700000000  0.4411938200000000  0.1783772000000000   0.6783772000000000  0.1621381300000000  0.9411938200000000   0.6621381300000000  0.4411938200000000  0.8216228000000000   0.5620411800000000  0.6840784200000001  0.8706861000000000   0.1840784200000000  0.3706861000000000  0.9379588200000000   0.4379588200000000  0.3159215800000000  0.8706861000000000   0.1621381300000000  0.0588061800000000  0.3216228000000000   0.6840784200000001  0.8706861000000000  0.5620411800000000   0.6149226300000000  0.6149226300000000  0.6149226300000000   0.3159215800000000  0.1293139000000000  0.5620411800000000   0.6293139000000000  0.0620411800000000  0.1840784200000000   0.8378618700000000  0.9411938200000000  0.3216228000000000   0.4411938200000000  0.1783772000000000  0.3378618700000000   0.1621381300000000  0.9411938200000000  0.6783772000000000vasp-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