# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fa80121-5be8-4cca-9a54-f0ec8540ed0a/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 K7Th6F31 / R3 (146) / materials id 676801](https://mdr.nims.go.jp/datasets/d47d8ca0-c2d5-4d1d-a85d-b80427a8a363)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 21K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 18Th 232.03900000 12.00000000 PAW_PBE Th 07Sep2000 93F 18.99800000 7.00000000 PAW_PBE F 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 K Th F 1.0 15.2895929299999995 0.0000000100000000 0.0000000000000000 -7.6447964800000001 13.2411758800000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.5802110700000007 K Th F 21 18 93Direct 0.9137213600000000 0.2248993600000000 0.5012483599999999 0.6906472400000000 0.9187497400000000 0.4876944200000000 0.2281025000000000 0.3093527600000000 0.4876944200000000 0.0000000000000000 0.0000000000000000 0.5044567700000000 0.7751006400000000 0.6888220000000000 0.5012483599999999 0.3111780000000000 0.0862786400000000 0.5012483599999999 0.0812502600000000 0.7718975000000000 0.4876944200000000 0.5803880200000000 0.5582326900000000 0.8345817000000000 0.3573139100000000 0.2520830700000000 0.8210277600000000 0.8947691600000000 0.6426860900000000 0.8210277600000000 0.6666666700000000 0.3333333300000000 0.8377901000000000 0.4417673100000000 0.0221553300000000 0.8345817000000000 0.9778446700000000 0.4196119800000000 0.8345817000000000 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0.1870620000000000 0.5615061100000001 0.9045582800000000 0.7089511200000000 0.9480356900000000 0.2342235600000000 0.5123333100000000 0.7927888500000000 0.0539307800000000 0.3333333300000000 0.6666666700000000 0.7549181800000000 0.4606607400000000 0.6118411400000000 0.2744902400000000 0.2804555500000000 0.4876666900000000 0.0539307800000000 0.1152261700000000 0.3576826200000000 0.9042741500000000 0.4384938900000000 0.6255558900000000 0.9045582800000000 0.7959009000000000 0.9505137400000000 0.9945552100000000 0.4305446300000000 0.4466563000000000 0.4208504600000000 0.2390845800000000 0.2910488800000000 0.2342235600000000 0.6423173799999999 0.7575435400000000 0.9042741500000000 0.1546128300000000 0.2040991000000000 0.9945552100000000 0.6082284300000000 0.5703840900000000 0.0901581800000000 0.6223299799999999 0.4915397000000000 0.3338360200000000vasp-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 1 1 2 0.000 0.000 0.000