# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fe0f21f-992a-4260-a918-463fac9424f9/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 AsClF8 / C2/c (15) / materials id 27926](https://mdr.nims.go.jp/datasets/ae326b7d-4fea-4d6d-8018-05106d492f98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 F Cl As   1.0     8.4429210799999996    0.0000000000000000   -0.1114269500000000     0.0000000000000000    7.9166160500000000    0.0000000000000000    -3.9910330200000002    0.0000000000000000    9.3422806800000000 F Cl As  32   4   4Direct   0.0731704900000000  0.4582737500000000  0.1718868600000000   0.9268295100000000  0.4582737500000000  0.3281131400000000   0.9268295100000000  0.5417262500000000  0.8281131400000000   0.0731704900000000  0.5417262500000000  0.6718868600000000   0.6941431400000000  0.5200306200000000  0.4806752200000000   0.3058568600000000  0.5200306200000000  0.0193247800000000   0.3058568600000000  0.4799693800000000  0.5193247800000000   0.6941431400000000  0.4799693800000000  0.9806752200000000   0.1092459700000000  0.8693853000000000  0.6584832000000000   0.8907540300000000  0.8693853000000000  0.8415168000000000   0.8907540300000000  0.1306147000000000  0.3415168000000000   0.1092459700000000  0.1306147000000000  0.1584832000000000   0.0514424400000000  0.1777831100000000  0.6078622700000000   0.9485575600000000  0.1777831100000000  0.8921377300000000   0.9485575600000000  0.8222168900000000  0.3921377300000000   0.0514424400000000  0.8222168900000000  0.1078622700000000   0.5731704900000000  0.9582737500000000  0.1718868600000000   0.4268295100000000  0.9582737500000000  0.3281131400000000   0.4268295100000000  0.0417262500000000  0.8281131400000000   0.5731704900000000  0.0417262500000000  0.6718868600000000   0.1941431400000000  0.0200306200000000  0.4806752200000000   0.8058568600000000  0.0200306200000000  0.0193247800000000   0.8058568600000000  0.9799693800000000  0.5193247800000000   0.1941431400000000  0.9799693800000000  0.9806752200000000   0.6092459700000000  0.3693853000000000  0.6584832000000000   0.3907540300000000  0.3693853000000000  0.8415168000000000   0.3907540300000000  0.6306147000000000  0.3415168000000000   0.6092459700000000  0.6306147000000000  0.1584832000000000   0.5514424400000000  0.6777831100000000  0.6078622700000000   0.4485575600000000  0.6777831100000000  0.8921377300000000   0.4485575600000000  0.3222168900000000  0.3921377300000000   0.5514424400000000  0.3222168900000000  0.1078622700000000   0.0000000000000000  0.6782841200000000  0.7500000000000000   0.0000000000000000  0.3217158800000000  0.2500000000000000   0.5000000000000000  0.1782841200000000  0.7500000000000000   0.5000000000000000  0.8217158800000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000