# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d74bfefe-8d48-4f01-8477-adcfdf423771/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 InHg6As4Cl7 / Pa-3 (205) / materials id 571341](https://mdr.nims.go.jp/datasets/acbd2f94-0514-4049-b92d-fceddd381012)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <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>  28</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 = 375.246300     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 In Hg As Cl   1.0    12.1254036999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1254036999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1254036999999997 In Hg As Cl   4  24  16  28Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7000032300000000  0.9500710900000000  0.3186430100000000   0.2000032300000000  0.5499289100000000  0.6813569900000001   0.8186430099999999  0.7000032300000000  0.5499289100000000   0.5499289100000000  0.8186430099999999  0.7000032300000000   0.7000032300000000  0.5499289100000000  0.8186430099999999   0.4500710900000000  0.3186430100000000  0.7999967700000000   0.5499289100000000  0.6813569900000001  0.2000032300000000   0.6813569900000001  0.2000032300000000  0.5499289100000000   0.0499289100000000  0.8186430099999999  0.7999967700000000   0.2999967700000000  0.4500710900000000  0.1813569900000000   0.7999967700000000  0.4500710900000000  0.3186430100000000   0.2999967700000000  0.0499289100000000  0.6813569900000001   0.9500710900000000  0.3186430100000000  0.7000032300000000   0.1813569900000000  0.2000032300000000  0.9500710900000000   0.8186430099999999  0.7999967700000000  0.0499289100000000   0.0499289100000000  0.6813569900000001  0.2999967700000000   0.3186430100000000  0.7000032300000000  0.9500710900000000   0.1813569900000000  0.2999967700000000  0.4500710900000000   0.7999967700000000  0.0499289100000000  0.8186430099999999   0.4500710900000000  0.1813569900000000  0.2999967700000000   0.2000032300000000  0.9500710900000000  0.1813569900000000   0.6813569900000001  0.2999967700000000  0.0499289100000000   0.3186430100000000  0.7999967700000000  0.4500710900000000   0.9500710900000000  0.1813569900000000  0.2000032300000000   0.7364361400000000  0.7364361400000000  0.7364361400000000   0.6473711700000000  0.1473711700000000  0.3526288300000000   0.2635638600000000  0.2635638600000000  0.2635638600000000   0.7635638600000000  0.2364361400000000  0.7364361400000000   0.8526288300000000  0.8526288300000000  0.8526288300000000   0.3526288300000000  0.6473711700000000  0.1473711700000000   0.2364361400000000  0.7635638600000000  0.2635638600000000   0.1473711700000000  0.3526288300000000  0.6473711700000000   0.2364361400000000  0.7364361400000000  0.7635638600000000   0.2635638600000000  0.2364361400000000  0.7635638600000000   0.7635638600000000  0.2635638600000000  0.2364361400000000   0.8526288300000000  0.6473711700000000  0.3526288300000000   0.1473711700000000  0.1473711700000000  0.1473711700000000   0.6473711700000000  0.3526288300000000  0.8526288300000000   0.7364361400000000  0.7635638600000000  0.2364361400000000   0.3526288300000000  0.8526288300000000  0.6473711700000000   0.3014178800000000  0.5413247799999998  0.4507876700000000   0.0413247800000000  0.4507876700000000  0.1985821200000000   0.6985821200000000  0.0413247800000000  0.0492123300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4586752200000000  0.9507876700000000  0.1985821200000000   0.1985821200000000  0.4586752200000000  0.9507876700000000   0.4507876700000000  0.1985821200000000  0.0413247800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9586752200000001  0.9507876700000000  0.3014178800000000   0.4507876700000000  0.3014178800000000  0.5413247799999998   0.8014178800000000  0.5413247799999998  0.0492123300000000   0.0492123300000000  0.6985821200000000  0.0413247800000000   0.5492123300000000  0.6985821200000000  0.4586752200000000   0.9507876700000000  0.3014178800000000  0.9586752200000001   0.6985821200000000  0.4586752200000000  0.5492123300000000   0.8014178800000000  0.9586752200000001  0.5492123300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5413247799999998  0.0492123300000000  0.8014178800000000   0.3014178800000000  0.9586752200000001  0.9507876700000000   0.0413247800000000  0.0492123300000000  0.6985821200000000   0.9507876700000000  0.1985821200000000  0.4586752200000000   0.1985821200000000  0.0413247800000000  0.4507876700000000   0.5413247799999998  0.4507876700000000  0.3014178800000000   0.0492123300000000  0.8014178800000000  0.5413247799999998   0.5492123300000000  0.8014178800000000  0.9586752200000001   0.9586752200000001  0.5492123300000000  0.8014178800000000   0.4586752200000000  0.5492123300000000  0.6985821200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2 0.000 0.000 0.000