# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea751d2e-25d7-4f0f-afe3-f359e5354e60/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 BClF6 / P2_1/c (14) / materials id 23398](https://mdr.nims.go.jp/datasets/32a321a3-96b4-409e-806e-103977354b80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>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 B F Cl   1.0     5.7976496199999996    0.0000000000000000    0.0748753600000000     0.0000000000000000    8.8733073999999998    0.0000000000000000    -4.3708868100000000    0.0000000000000000    8.9641212299999999 B F Cl   4  24   4Direct   0.5651710400000001  0.4971897400000000  0.3250276200000000   0.4348289600000000  0.9971897400000000  0.1749723800000000   0.4348289600000000  0.5028102600000000  0.6749723800000000   0.5651710400000001  0.0028102600000000  0.8250276200000000   0.9239686400000000  0.3450057200000000  0.0384022800000000   0.0760313600000000  0.8450057200000000  0.4615977200000000   0.0760313600000000  0.6549942799999999  0.9615977200000000   0.9239686400000000  0.1549942800000000  0.5384022800000000   0.0091680600000000  0.2613955600000000  0.2799229100000000   0.9908319400000000  0.7613955600000000  0.2200770900000000   0.9908319400000000  0.7386044400000000  0.7200770900000000   0.0091680600000000  0.2386044400000000  0.7799229100000000   0.6128121200000001  0.0101905300000000  0.7019512200000000   0.3871878800000000  0.5101905300000000  0.7980487800000000   0.3871878800000000  0.9898094700000000  0.2980487800000000   0.6128121200000001  0.4898094700000000  0.2019512200000000   0.3006763500000000  0.9582556000000000  0.7801446700000000   0.6993236500000000  0.4582556000000000  0.7198553300000000   0.6993236500000000  0.0417444000000000  0.2198553300000000   0.3006763500000000  0.5417444000000000  0.2801446700000000   0.7236593800000000  0.9075426500000000  0.9345208700000001   0.2763406200000000  0.4075426500000000  0.5654791299999999   0.2763406200000000  0.0924573500000000  0.0654791300000000   0.7236593800000000  0.5924573500000000  0.4345208700000000   0.5805418400000000  0.1545298500000000  0.8850941000000000   0.4194581600000000  0.6545298500000001  0.6149059000000000   0.4194581600000000  0.8454701500000000  0.1149059000000000   0.5805418400000000  0.3454701500000000  0.3850941000000000   0.8232440300000000  0.2855929400000000  0.6122499800000001   0.1767559700000000  0.7855929400000000  0.8877500200000000   0.1767559700000000  0.7144070600000000  0.3877500200000000   0.8232440300000000  0.2144070600000000  0.1122499800000000vasp-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     4     2     2 0.000 0.000 0.000