# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e49a3d47-579d-4fbe-8c09-b98663360b9d/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 Sb8Pb5S17 / C2/c (15) / materials id 642227](https://mdr.nims.go.jp/datasets/70e9425b-d7b7-45a0-9446-f90c9b68a6a3)
## Fulltext
# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma 2 2 1 0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt \\ 32\\Sb\\ 121.75000000\\ 5.00000000\\ PAW\_PBE Sb 06Sep2000 \\ \\ 20\\Pb\\ 207.20000000\\ 14.00000000\\ PAW\_PBE Pb\_d 06Sep2000 \\ \\ 68\\S \\ 32.06600000\\ 6.00000000\\ PAW\_PBE S 06Sep2000 \\ # 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 = 4 # vasp-settings/POSCAR-unitcell Sb Pb S 1.0 13.4187306199999998 0.0000000000000000 -0.0388041800000000 0.0000000000000000 11.6243198299999992 0.0000000000000000 -5.5903569900000001 0.0000000000000000 19.0279716199999989 Sb Pb S 32 20 68 Direct 0.5101583000000001 0.3058237600000000 0.0272037500000000 0.7299502500000000 0.1883684300000000 0.4161075600000000 0.4898417000000000 0.3058237600000000 0.4727962500000000 0.4568151800000000 0.6219767100000000 0.3347803500000000 0.4990067400000000 0.9805915400000000 0.3973499600000000 0.5009932600000000 0.9805915400000000 0.1026500400000000 0.4898417000000000 0.6941762400000000 0.9727962500000000 0.2700497500000000 0.8116315700000000 0.5838924400000001 0.4990067400000000 0.0194084600000000 0.8973499600000000 0.5009932600000000 0.0194084600000000 0.6026500400000000 0.2700497500000000 0.1883684300000000 0.0838924400000000 0.7299502500000000 0.8116315700000000 0.9161075600000000 0.5431848200000000 0.3780232900000000 0.6652196500000001 0.5101583000000001 0.6941762400000000 0.5272037500000000 0.5431848200000000 0.6219767100000000 0.1652196500000000 0.4568151800000000 0.3780232900000000 0.8347803499999999 0.0101583000000000 0.8058237600000000 0.0272037500000000 0.2299502500000000 0.6883684299999999 0.4161075600000000 0.9898417000000000 0.8058237600000000 0.4727962500000000 0.9568151800000000 0.1219767100000000 0.3347803500000000 0.9990067400000000 0.4805915400000000 0.3973499600000000 0.0009932600000000 0.4805915400000000 0.1026500400000000 0.9898417000000000 0.1941762400000000 0.9727962500000000 0.7700497500000000 0.3116315700000000 0.5838924400000001 0.9990067400000000 0.5194084600000000 0.8973499600000000 0.0009932600000000 0.5194084600000000 0.6026500400000000 0.7700497500000000 0.6883684299999999 0.0838924400000000 0.2299502500000000 0.3116315700000000 0.9161075600000000 0.0431848200000000 0.8780232900000000 0.6652196500000001 0.0101583000000000 0.1941762400000000 0.5272037500000000 0.0431848200000000 0.1219767100000000 0.1652196500000000 0.9568151800000000 0.8780232900000000 0.8347803499999999 0.5000000000000000 0.6838593800000000 0.7500000000000000 0.7637560200000000 0.0856550900000000 0.0512519000000000 0.5000000000000000 0.3161406200000000 0.2500000000000000 0.7637560200000000 0.9143449100000000 0.5512519000000000 0.2703951200000000 0.1303112300000000 0.6793721400000000 0.7296048800000000 0.1303112300000000 0.8206278600000000 0.2362439800000000 0.9143449100000000 0.9487481000000000 0.2703951200000000 0.8696887700000000 0.1793721400000000 0.2362439800000000 0.0856550900000000 0.4487481000000000 0.7296048800000000 0.8696887700000000 0.3206278600000000 0.0000000000000000 0.1838593800000000 0.7500000000000000 0.2637560200000000 0.5856550899999999 0.0512519000000000 0.0000000000000000 0.8161406200000000 0.2500000000000000 0.2637560200000000 0.4143449100000000 0.5512519000000000 0.7703951200000000 0.6303112300000000 0.6793721400000000 0.2296048800000000 0.6303112300000000 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0.3947419300000000 0.9128412400000000 0.4973899000000000 0.6052580700000000 0.0871587600000000 0.5026100999999998 0.3228357600000000 0.7713882400000001 0.3332196400000000 0.6181201400000000 0.1878441600000000 0.1250103100000000 0.6052580700000000 0.9128412400000000 0.0026101000000000 0.5000000000000000 0.7627043099999999 0.2500000000000000 0.3947419300000000 0.0871587600000000 0.9973899000000001 0.6102290400000000 0.9227695600000000 0.8213265800000000 0.3712222700000000 0.1909049400000000 0.5640611600000001 0.1316607400000000 0.9790970600000000 0.0604077700000000 0.1316607400000000 0.0209029400000000 0.5604077700000001 0.3818798600000000 0.8121558400000000 0.8749896900000000 0.3897709600000000 0.9227695600000000 0.6786734200000000 0.3894274400000000 0.3621368000000000 0.1026858800000000 0.6105725600000000 0.3621368000000000 0.3973141200000000 0.6105725600000000 0.6378632000000000 0.8973141200000000 0.6287777299999999 0.1909049400000000 0.9359388399999999 0.6181201400000000 0.8121558400000000 0.6250103100000000 0.5000000000000000 0.2372956900000000 0.7500000000000000 0.1465483700000000 0.9941462200000000 0.2567610700000000 0.6771642400000000 0.2286117600000000 0.6667803600000000 0.3683392600000000 0.5209029400000000 0.9395922300000000 0.1102290400000000 0.5772304400000000 0.3213265800000000 0.3534516300000000 0.5058537800000000 0.7432389300000000 0.8894274400000000 0.1378632000000000 0.6026858800000000 0.1287777300000000 0.3090950600000000 0.4359388400000000 0.1771642400000000 0.2713882400000000 0.1667803600000000 0.8897709600000000 0.5772304400000000 0.1786734200000000 0.8712222700000000 0.3090950600000000 0.0640611600000000 0.3683392600000000 0.4790970600000000 0.4395922300000000 0.3534516300000000 0.4941462200000000 0.2432389300000000 0.6465483700000000 0.5058537800000000 0.7567610700000000 0.8228357600000000 0.7286117599999999 0.8332196400000000 0.8818798600000000 0.6878441600000000 0.3749896900000000 0.8947419300000000 0.4128412400000000 0.4973899000000000 0.1052580700000000 0.5871587600000000 0.5026100999999998 0.8228357600000000 0.2713882400000000 0.3332196400000000 0.1181201400000000 0.6878441600000000 0.1250103100000000 0.1052580700000000 0.4128412400000000 0.0026101000000000 0.0000000000000000 0.2627043100000000 0.2500000000000000 0.8947419300000000 0.5871587600000000 0.9973899000000001 0.1102290400000000 0.4227695600000000 0.8213265800000000 0.8712222700000000 0.6909049400000000 0.5640611600000001 0.6316607400000001 0.4790970600000000 0.0604077700000000 0.6316607400000001 0.5209029400000000 0.5604077700000001 0.8818798600000000 0.3121558400000000 0.8749896900000000 0.8897709600000000 0.4227695600000000 0.6786734200000000 0.8894274400000000 0.8621368000000000 0.1026858800000000 0.1105725600000000 0.8621368000000000 0.3973141200000000 0.1105725600000000 0.1378632000000000 0.8973141200000000 0.1287777300000000 0.6909049400000000 0.9359388399999999 0.1181201400000000 0.3121558400000000 0.6250103100000000 0.0000000000000000 0.7372956900000001 0.7500000000000000 0.6465483700000000 0.4941462200000000 0.2567610700000000 0.1771642400000000 0.7286117599999999 0.6667803600000000# vasp-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 = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma 2 2 1 0.000 0.000 0.000