# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cb71127-c840-4ae8-9fa8-f8ce73feabc1/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 SnHg7(P2Br3)2 / P2_13 (198) / materials id 570135](https://mdr.nims.go.jp/datasets/636fb251-e386-4141-bfe4-572557444721)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  28</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Sn Hg P Br   1.0    12.4943704499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4943704499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4943704499999999 Sn Hg P Br   4  28  16  24Direct   0.2389954500000000  0.2610045500000000  0.7389954500000000   0.7610045500000000  0.7610045500000000  0.7610045500000000   0.2610045500000000  0.7389954500000000  0.2389954500000000   0.7389954500000000  0.2389954500000000  0.2610045500000000   0.1752511800000000  0.8978800000000000  0.5794654699999999   0.7523555800000000  0.9339439200000000  0.0029874200000000   0.0425708800000000  0.0425708800000000  0.0425708800000000   0.7476444200000000  0.0660560800000000  0.5029874200000000   0.2476444200000000  0.4339439200000000  0.4970125800000000   0.1021200000000000  0.0794654700000000  0.3247488200000000   0.2523555800000000  0.5660560800000001  0.9970125800000000   0.4970125800000000  0.2476444200000000  0.4339439200000000   0.4339439200000000  0.4970125800000000  0.2476444200000000   0.5425708800000000  0.4574291200000000  0.9574291200000000   0.9339439200000000  0.0029874200000000  0.7523555800000000   0.0660560800000000  0.5029874200000000  0.7476444200000000   0.9205345300000000  0.8247488199999999  0.3978800000000000   0.8247488199999999  0.3978800000000000  0.9205345300000000   0.5029874200000000  0.7476444200000000  0.0660560800000000   0.8978800000000000  0.5794654699999999  0.1752511800000000   0.6752511800000001  0.6021200000000000  0.4205345300000000   0.5660560800000001  0.9970125800000000  0.2523555800000000   0.3247488200000000  0.1021200000000000  0.0794654700000000   0.6021200000000000  0.4205345300000000  0.6752511800000001   0.5794654699999999  0.1752511800000000  0.8978800000000000   0.9574291200000000  0.5425708800000000  0.4574291200000000   0.9970125800000000  0.2523555800000000  0.5660560800000001   0.0794654700000000  0.3247488200000000  0.1021200000000000   0.4574291200000000  0.9574291200000000  0.5425708800000000   0.0029874200000000  0.7523555800000000  0.9339439200000000   0.3978800000000000  0.9205345300000000  0.8247488199999999   0.4205345300000000  0.6752511800000001  0.6021200000000000   0.6528006000000000  0.3471994000000000  0.8471994000000000   0.8471994000000000  0.6528006000000000  0.3471994000000000   0.4324235300000000  0.5675764700000000  0.0675764700000000   0.0675764700000000  0.4324235300000000  0.5675764700000000   0.5308971200000000  0.5308971200000000  0.5308971200000000   0.1528006000000000  0.1528006000000000  0.1528006000000000   0.9324235300000000  0.9324235300000000  0.9324235300000000   0.9691028800000000  0.4691028800000000  0.0308971200000000   0.0308971200000000  0.9691028800000000  0.4691028800000000   0.4300966400000000  0.4300966400000000  0.4300966400000000   0.5699033600000001  0.9300966400000000  0.0699033600000000   0.3471994000000000  0.8471994000000000  0.6528006000000000   0.5675764700000000  0.0675764700000000  0.4324235300000000   0.4691028800000000  0.0308971200000000  0.9691028800000000   0.9300966400000000  0.0699033600000000  0.5699033600000001   0.0699033600000000  0.5699033600000001  0.9300966400000000   0.3098927100000000  0.9461119900000000  0.2998988400000000   0.8164175700000000  0.9883563300000000  0.2636807600000000   0.7001011600000000  0.8098927100000000  0.5538880100000000   0.7636807600000000  0.6835824300000000  0.0116436700000000   0.4461119900000000  0.2001011600000000  0.6901072900000000   0.7363192400000000  0.3164175700000000  0.5116436700000000   0.8098927100000000  0.5538880100000000  0.7001011600000000   0.5116436700000000  0.7363192400000000  0.3164175700000000   0.2001011600000000  0.6901072900000000  0.4461119900000000   0.2363192400000000  0.1835824300000000  0.4883563300000000   0.0116436700000000  0.7636807600000000  0.6835824300000000   0.7998988400000000  0.1901072900000000  0.0538880100000000   0.0538880100000000  0.7998988400000000  0.1901072900000000   0.9883563300000000  0.2636807600000000  0.8164175700000000   0.5538880100000000  0.7001011600000000  0.8098927100000000   0.1835824300000000  0.4883563300000000  0.2363192400000000   0.2998988400000000  0.3098927100000000  0.9461119900000000   0.9461119900000000  0.2998988400000000  0.3098927100000000   0.6901072900000000  0.4461119900000000  0.2001011600000000   0.3164175700000000  0.5116436700000000  0.7363192400000000   0.2636807600000000  0.8164175700000000  0.9883563300000000   0.6835824300000000  0.0116436700000000  0.7636807600000000   0.4883563300000000  0.2363192400000000  0.1835824300000000   0.1901072900000000  0.0538880100000000  0.7998988400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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