# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f6b7dd2-7a14-469d-876b-a54a48c48d9d/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 As(IF3)2 / C2/m (12) / materials id 558244](https://mdr.nims.go.jp/datasets/6284f5b8-6390-4496-8eee-39835e917ddc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 As I F   1.0    12.3583740599999992    0.0000000000000000    0.0337005300000000     0.0000000000000000   10.2254294500000000    0.0000000000000000    -1.1367359100000001    0.0000000000000000    5.7747360900000002 As I F   4   8  24Direct   0.6972804600000000  0.0000000000000000  0.4466648700000000   0.3027195400000000  0.0000000000000000  0.5533351300000000   0.1972804600000000  0.5000000000000000  0.4466648700000000   0.8027195400000000  0.5000000000000000  0.5533351300000000   0.5839351200000000  0.3432828500000000  0.8952551100000000   0.5839351200000000  0.6567171500000000  0.8952551100000000   0.4160648800000000  0.3432828500000000  0.1047448900000000   0.4160648800000000  0.6567171500000000  0.1047448900000000   0.0839351200000000  0.8432828500000000  0.8952551100000000   0.0839351200000000  0.1567171500000000  0.8952551100000000   0.9160648800000000  0.8432828500000000  0.1047448900000000   0.9160648800000000  0.1567171500000000  0.1047448900000000   0.3289592100000000  0.8777843100000000  0.3652478900000000   0.7290283700000000  0.1215274700000000  0.2504961300000000   0.5623581400000000  0.0000000000000000  0.2985371000000000   0.3289592100000000  0.1222156900000000  0.3652478900000000   0.2709716300000000  0.1215274700000000  0.7495038700000001   0.2709716300000000  0.8784725300000000  0.7495038700000001   0.1619457400000000  0.0000000000000000  0.4237169200000000   0.6710407899999999  0.1222156900000000  0.6347521100000000   0.6710407899999999  0.8777843100000000  0.6347521100000000   0.8380542600000001  0.0000000000000000  0.5762830800000001   0.4376418600000000  0.0000000000000000  0.7014629000000000   0.7290283700000000  0.8784725300000000  0.2504961300000000   0.8289592100000001  0.3777843100000000  0.3652478900000000   0.2290283700000000  0.6215274700000000  0.2504961300000000   0.0623581400000000  0.5000000000000000  0.2985371000000000   0.8289592100000001  0.6222156900000000  0.3652478900000000   0.7709716300000000  0.6215274700000000  0.7495038700000001   0.7709716300000000  0.3784725300000000  0.7495038700000001   0.6619457399999999  0.5000000000000000  0.4237169200000000   0.1710407900000000  0.6222156900000000  0.6347521100000000   0.1710407900000000  0.3777843100000000  0.6347521100000000   0.3380542600000000  0.5000000000000000  0.5762830800000001   0.9376418600000000  0.5000000000000000  0.7014629000000000   0.2290283700000000  0.3784725300000000  0.2504961300000000vasp-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     3 0.000 0.000 0.000