# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd868f4e-24c3-4ba1-83aa-c5844bc2a9a7/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 Te4O9 / R-3 (148) / materials id 27127](https://mdr.nims.go.jp/datasets/a6782b6d-3dd8-4e67-a65d-c844ae4737fc)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 54O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 Te O 1.0 9.3393389500000001 -0.0000001200000000 0.0000000000000000 -4.6696693600000003 8.0881048399999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.5410631000000006 Te O 24 54Direct 0.6666666700000000 0.3333333300000000 0.1523887100000000 0.6666666700000000 0.3333333300000000 0.5142779600000000 0.4060050100000000 0.3534004900000000 0.7524793800000000 0.6465995099999999 0.0526045200000000 0.7524793800000000 0.9473954800000000 0.5939949900000000 0.7524793800000000 0.9273283300000000 0.3132661700000000 0.9141872800000000 0.6867338300000000 0.6140621399999999 0.9141872800000000 0.3859378600000000 0.0726716700000000 0.9141872800000000 0.3333333300000000 0.6666666700000000 0.4857220400000000 0.3333333300000000 0.6666666700000000 0.8476112900000000 0.0726716700000000 0.6867338300000000 0.0858127200000000 0.3132661700000000 0.3859378600000000 0.0858127200000000 0.6140621399999999 0.9273283300000000 0.0858127200000000 0.5939949900000000 0.6465995099999999 0.2475206200000000 0.3534004900000000 0.9473954800000000 0.2475206200000000 0.0526045200000000 0.4060050100000000 0.2475206200000000 0.0000000000000000 0.0000000000000000 0.8190553800000000 0.0000000000000000 0.0000000000000000 0.1809446200000000 0.7393383400000000 0.0200671600000000 0.4191460500000000 0.9799328400000000 0.7192711899999999 0.4191460500000000 0.2807288100000000 0.2606616600000000 0.4191460500000000 0.2606616600000000 0.9799328400000000 0.5808539500000001 0.0200671600000000 0.2807288100000000 0.5808539500000001 0.7192711899999999 0.7393383400000000 0.5808539500000001 0.0319268100000000 0.1802410600000000 0.9009950000000000 0.8197589400000000 0.8516857600000000 0.9009950000000000 0.1483142400000000 0.9680731900000000 0.9009950000000000 0.3014065200000000 0.4864256100000000 0.7656716700000000 0.5135743900000000 0.8149809100000001 0.7656716700000000 0.1850190900000000 0.6985934800000000 0.7656716700000000 0.8211886800000000 0.3130533500000000 0.5932751500000000 0.6869466500000000 0.5081353300000000 0.5932751500000000 0.4918646700000000 0.1788113200000000 0.5932751500000000 0.5121446500000000 0.3536133100000000 0.0733915100000000 0.6463866899999999 0.1585313400000000 0.0733915100000000 0.8414686600000000 0.4878553500000000 0.0733915100000000 0.9203045900000000 0.3592034500000000 0.7855864400000000 0.6407965500000000 0.5611011299999999 0.7855864400000000 0.4388988700000000 0.0796954100000000 0.7855864400000000 0.4130287400000000 0.3074632100000000 0.8810802200000000 0.6925367900000000 0.1055655400000000 0.8810802200000000 0.8944344600000000 0.5869712600000000 0.8810802200000000 0.6985934800000000 0.5135743900000000 0.2343283300000000 0.4864256100000000 0.1850190900000000 0.2343283300000000 0.8149809100000001 0.3014065200000000 0.2343283300000000 0.9680731900000000 0.8197589400000000 0.0990050000000000 0.1802410600000000 0.1483142400000000 0.0990050000000000 0.8516857600000000 0.0319268100000000 0.0990050000000000 0.4878553500000000 0.6463866899999999 0.9266084900000000 0.3536133100000000 0.8414686600000000 0.9266084900000000 0.1585313400000000 0.5121446500000000 0.9266084900000000 0.1788113200000000 0.6869466500000000 0.4067248500000000 0.3130533500000000 0.4918646700000000 0.4067248500000000 0.5081353300000000 0.8211886800000000 0.4067248500000000 0.5869712600000000 0.6925367900000000 0.1189197800000000 0.3074632100000000 0.8944344600000000 0.1189197800000000 0.1055655400000000 0.4130287400000000 0.1189197800000000 0.0796954100000000 0.6407965500000000 0.2144135600000000 0.3592034500000000 0.4388988700000000 0.2144135600000000 0.5611011299999999 0.9203045900000000 0.2144135600000000 0.3652601400000000 0.8469077200000000 0.5676616600000000 0.1530922800000000 0.5183524200000000 0.5676616600000000 0.4816475800000000 0.6347398600000000 0.5676616600000000 0.6347398600000000 0.1530922800000000 0.4323383400000000 0.8469077200000000 0.4816475800000000 0.4323383400000000 0.5183524200000000 0.3652601400000000 0.4323383400000000 0.1545220100000000 0.9797200200000000 0.2599418200000000 0.0202799800000000 0.1748019900000000 0.2599418200000000 0.8251980100000000 0.8454779900000000 0.2599418200000000 0.8454779900000000 0.0202799800000000 0.7400581800000000 0.9797200200000000 0.8251980100000000 0.7400581800000000 0.1748019900000000 0.1545220100000000 0.7400581800000000 0.2536379200000000 0.0258701200000000 0.4522531100000000 0.9741298800000000 0.2277677900000000 0.4522531100000000 0.7722322100000000 0.7463620799999999 0.4522531100000000 0.7463620799999999 0.9741298800000000 0.5477468900000000 0.0258701200000000 0.7722322100000000 0.5477468900000000 0.2277677900000000 0.2536379200000000 0.5477468900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 2 1 0.000 0.000 0.000