# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad5f234c-2579-4a83-aef2-06ae1da7cedc/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 Ba4Sb4Se11 / Pnnm (58) / materials id 28238](https://mdr.nims.go.jp/datasets/dc77bb9a-9eef-4de7-b74a-fb48f3b4c123)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 44Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 16Sb 121.75000000 5.00000000 PAW_PBE Sb 06Sep2000 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 275.021500 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 Se Sb Ba 1.0 8.9075513999999991 0.0000000000000000 0.0000000000000000 0.0000000000000000 27.6379379699999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0752219499999995 Se Sb Ba 44 16 16Direct 0.0994802800000000 0.4705758800000000 0.5000000000000000 0.5994802800000000 0.0294241200000000 0.0000000000000000 0.9005197200000000 0.5294241200000001 0.5000000000000000 0.4005197200000000 0.9705758799999999 0.0000000000000000 0.2695136400000000 0.2633699100000000 0.5000000000000000 0.7695136400000000 0.2366300900000000 0.0000000000000000 0.7304863600000000 0.7366300900000000 0.5000000000000000 0.2304863600000000 0.7633699100000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.7945393900000000 0.0000000000000000 0.0000000000000000 0.7054606100000000 0.5000000000000000 0.5000000000000000 0.2054606100000000 0.0000000000000000 0.0000000000000000 0.2945393900000000 0.5999268200000001 0.0310580400000000 0.5000000000000000 0.0999268200000000 0.4689419600000000 0.0000000000000000 0.4000731800000000 0.9689419600000000 0.5000000000000000 0.9000731800000000 0.5310580400000000 0.0000000000000000 0.7861530700000000 0.2393023900000000 0.5000000000000000 0.2861530700000000 0.2606976100000000 0.0000000000000000 0.3100901700000000 0.3848594100000000 0.2875320000000000 0.2138469300000000 0.7606976100000000 0.5000000000000000 0.6889784299999999 0.3742912200000000 0.5000000000000000 0.1889784300000000 0.1257087800000000 0.0000000000000000 0.3110215700000000 0.6257087800000001 0.5000000000000000 0.8110215700000000 0.8742912200000000 0.0000000000000000 0.1505831500000000 0.1201911800000000 0.5000000000000000 0.6505831500000000 0.3798088200000000 0.0000000000000000 0.8494168500000000 0.8798088200000000 0.5000000000000000 0.3494168500000000 0.6201911800000000 0.0000000000000000 0.6899098299999999 0.6151405900000000 0.7124680000000000 0.1899098300000000 0.8848594100000000 0.7875320000000000 0.3100901700000000 0.3848594100000000 0.7124680000000000 0.8100901700000001 0.1151405900000000 0.7875320000000000 0.5493163000000000 0.8247926999999999 0.2746188700000000 0.0493163000000000 0.6752073000000001 0.2253811300000000 0.4506837000000000 0.1752073000000000 0.2746188700000000 0.9506837000000000 0.3247927000000000 0.2253811300000000 0.4506837000000000 0.1752073000000000 0.7253811299999999 0.9506837000000000 0.3247927000000000 0.7746188700000000 0.5493163000000000 0.8247926999999999 0.7253811299999999 0.0493163000000000 0.6752073000000001 0.7746188700000000 0.1899098300000000 0.8848594100000000 0.2124680000000000 0.6899098299999999 0.6151405900000000 0.2875320000000000 0.8100901700000001 0.1151405900000000 0.2124680000000000 0.7138469300000000 0.7393023900000000 0.0000000000000000 0.9131119700000000 0.0656320700000000 0.5000000000000000 0.4131119700000000 0.4343679300000000 0.0000000000000000 0.0868880300000000 0.9343679300000000 0.5000000000000000 0.5868880300000000 0.5656320699999999 0.0000000000000000 0.4526175600000000 0.4297103300000000 0.5000000000000000 0.9526175600000000 0.0702896700000000 0.0000000000000000 0.5473824400000000 0.5702896700000000 0.5000000000000000 0.0473824400000000 0.9297103300000000 0.0000000000000000 0.1206870100000000 0.3430447000000000 0.5000000000000000 0.6206870099999999 0.1569553000000000 0.0000000000000000 0.8793129900000000 0.6569553000000000 0.5000000000000000 0.3793129900000000 0.8430447000000000 0.0000000000000000 0.6311682700000000 0.1599914300000000 0.5000000000000000 0.1311682700000000 0.3400085700000000 0.0000000000000000 0.3688317300000000 0.8400085700000000 0.5000000000000000 0.8688317300000000 0.6599914300000000 0.0000000000000000 0.6577534600000000 0.9415639000000000 0.7468835800000000 0.1577534600000000 0.5584361000000000 0.7531164200000000 0.3422465400000000 0.0584361000000000 0.7468835800000000 0.8422465400000000 0.4415639000000000 0.7531164200000000 0.3422465400000000 0.0584361000000000 0.2531164200000000 0.8422465400000000 0.4415639000000000 0.2468835800000000 0.6577534600000000 0.9415639000000000 0.2531164200000000 0.1577534600000000 0.5584361000000000 0.2468835800000000 0.4409258700000000 0.7084080300000000 0.7475674800000001 0.9409258700000001 0.7915919700000000 0.7524325199999999 0.5590741299999999 0.2915919700000000 0.7475674800000001 0.0590741300000000 0.2084080300000000 0.7524325199999999 0.5590741299999999 0.2915919700000000 0.2524325200000000 0.0590741300000000 0.2084080300000000 0.2475674800000000 0.4409258700000000 0.7084080300000000 0.2524325200000000 0.9409258700000001 0.7915919700000000 0.2475674800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 275.021500 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 1 2 0.000 0.000 0.000