# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e591155-1cdc-4da4-af2e-f6e70dcaa0a4/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 Bi3NF6 / Pbcm (57) / materials id 28946](https://mdr.nims.go.jp/datasets/e1b22c8f-4f80-4732-9e03-e8d9ba07d42c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 N F Bi   1.0     5.7269965799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7223916600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4662709499999984 N F Bi   4  24  12Direct   0.5180424200000000  0.7500000000000000  0.5000000000000000   0.4819575800000000  0.2500000000000000  0.0000000000000000   0.4819575800000000  0.2500000000000000  0.5000000000000000   0.5180424200000000  0.7500000000000000  0.0000000000000000   0.0100672400000000  0.7500000000000000  0.5000000000000000   0.9899327600000000  0.2500000000000000  0.0000000000000000   0.9899327600000000  0.2500000000000000  0.5000000000000000   0.0100672400000000  0.7500000000000000  0.0000000000000000   0.6008137499999999  0.1162729100000000  0.7500000000000000   0.3991862500000000  0.6162729100000000  0.7500000000000000   0.6008137499999999  0.3837270900000000  0.2500000000000000   0.3991862500000000  0.8837270900000000  0.2500000000000000   0.0418407600000000  0.2606091000000000  0.6775048900000000   0.9581592400000000  0.7606091000000000  0.8224951100000000   0.0418407600000000  0.2393909000000000  0.3224951100000000   0.9581592400000000  0.7393909000000001  0.1775048900000000   0.9581592400000000  0.7393909000000001  0.3224951100000000   0.0418407600000000  0.2393909000000000  0.1775048900000000   0.9581592400000000  0.7606091000000000  0.6775048900000000   0.0418407600000000  0.2606091000000000  0.8224951100000000   0.6268786700000000  0.4345670200000000  0.8707498400000000   0.3731213300000000  0.9345670200000000  0.6292501600000000   0.6268786700000000  0.0654329800000000  0.1292501600000000   0.3731213300000000  0.5654329800000000  0.3707498400000000   0.3731213300000000  0.5654329800000000  0.1292501600000000   0.6268786700000000  0.0654329800000000  0.3707498400000000   0.3731213300000000  0.9345670200000000  0.8707498400000000   0.6268786700000000  0.4345670200000000  0.6292501600000000   0.7061006599999999  0.4865955300000000  0.4306897000000000   0.2938993400000000  0.9865955300000000  0.0693103000000000   0.7061006599999999  0.0134044700000000  0.5693102999999999   0.2938993400000000  0.5134044700000000  0.9306897000000000   0.2938993400000000  0.5134044700000000  0.5693102999999999   0.7061006599999999  0.0134044700000000  0.9306897000000000   0.2938993400000000  0.9865955300000000  0.4306897000000000   0.7061006599999999  0.4865955300000000  0.0693103000000000   0.2190148700000000  0.9691524100000000  0.7500000000000000   0.7809851300000000  0.4691524100000000  0.7500000000000000   0.2190148700000000  0.5308475900000000  0.2500000000000000   0.7809851300000000  0.0308475900000000  0.2500000000000000vasp-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     3     1 0.000 0.000 0.000