# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edca9f3a-1828-427f-a43c-1369b220dff1/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 CaB3H13O12 / P2_1/c (14) / materials id 733877](https://mdr.nims.go.jp/datasets/21bd78c4-890a-47af-ab1d-a39b0d8d3082)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 12B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 52H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 48O 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 Ca B H O 1.0 8.1879513900000003 0.0000000000000000 -0.0020318100000000 0.0000000000000000 11.7680744500000003 0.0000000000000000 -4.2671831100000004 0.0000000000000000 9.5030602500000008 Ca B H O 4 12 52 48Direct 0.1689745600000000 0.1303848200000000 0.0224679200000000 0.1689745600000000 0.3696151800000000 0.5224679200000000 0.8310254400000000 0.8696151800000000 0.9775320800000000 0.8310254400000000 0.6303848200000000 0.4775320800000000 0.1665684800000000 0.8890561900000000 0.9225542400000000 0.1665684800000000 0.6109438100000000 0.4225542400000000 0.8334315200000000 0.1109438100000000 0.0774457600000000 0.8334315200000000 0.3890561900000000 0.5774457600000000 0.9735649199999999 0.0392210100000000 0.7377516200000001 0.9735649199999999 0.4607789900000000 0.2377516200000000 0.0264350800000000 0.9607789900000000 0.2622483800000000 0.0264350800000000 0.5392210100000000 0.7622483799999999 0.2063916300000000 0.9242570400000000 0.7014059100000001 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0.5655380800000001 0.5949911700000000 0.1641918100000000 0.6921655900000000 0.5949911700000000 0.3358081900000000 0.1921655900000000 0.4050088300000000 0.8358081900000001 0.3078344100000000 0.4050088300000000 0.6641918099999999 0.8078344100000000 0.0181512000000000 0.9698961500000000 0.8638424000000000 0.0181512000000000 0.5301038499999999 0.3638424000000000 0.9818488000000000 0.0301038500000000 0.1361576000000000 0.9818488000000000 0.4698961500000000 0.6361576000000000 0.2472760100000000 0.8628886800000000 0.8212541600000001 0.2472760100000000 0.6371113200000000 0.3212541600000000 0.7527239900000000 0.1371113200000000 0.1787458400000000 0.7527239900000000 0.3628886800000000 0.6787458399999999 0.0890310000000000 0.0129320500000000 0.6628556999999999 0.0890310000000000 0.4870679500000000 0.1628557000000000 0.9109690000000000 0.9870679500000000 0.3371443000000000 0.9109690000000000 0.5129320500000000 0.8371443000000001vasp-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 3 2 2 0.000 0.000 0.000