# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54fbb5ce-b17a-4d17-94b6-3f5d64d5cc99/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(As2I3)2 / P2_13 (198) / materials id 571478](https://mdr.nims.go.jp/datasets/6990f177-f511-43bb-bcd6-cbf761b884c7)

## 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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Sn Hg As I   1.0    13.1400254099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1400254099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1400254099999998 Sn Hg As I   4  28  16  24Direct   0.7647211000000000  0.7647211000000000  0.7647211000000000   0.2352789000000000  0.2647211000000000  0.7352789000000000   0.2647211000000000  0.7352789000000000  0.2352789000000000   0.7352789000000000  0.2352789000000000  0.2647211000000000   0.3221005300000000  0.0965434700000000  0.0802340500000000   0.0617841700000000  0.5003922500000000  0.7483591800000000   0.4382158300000000  0.4996077500000000  0.2483591800000000   0.9382158300000000  0.0003922500000000  0.7516408200000000   0.5415950000000000  0.4584050000000000  0.9584050000000000   0.6778994700000001  0.5965434700000001  0.4197659500000000   0.5802340500000001  0.1778994700000000  0.9034565300000000   0.0415950000000000  0.0415950000000000  0.0415950000000000   0.1778994700000000  0.9034565300000000  0.5802340500000001   0.2516408200000000  0.5617841700000000  0.9996077500000000   0.9034565300000000  0.5802340500000001  0.1778994700000000   0.2483591800000000  0.4382158300000000  0.4996077500000000   0.7516408200000000  0.9382158300000000  0.0003922500000000   0.5003922500000000  0.7483591800000000  0.0617841700000000   0.5965434700000001  0.4197659500000000  0.6778994700000001   0.0965434700000000  0.0802340500000000  0.3221005300000000   0.8221005299999999  0.4034565300000000  0.9197659499999999   0.9197659499999999  0.8221005299999999  0.4034565300000000   0.4996077500000000  0.2483591800000000  0.4382158300000000   0.4034565300000000  0.9197659499999999  0.8221005299999999   0.4584050000000000  0.9584050000000000  0.5415950000000000   0.4197659500000000  0.6778994700000001  0.5965434700000001   0.0802340500000000  0.3221005300000000  0.0965434700000000   0.0003922500000000  0.7516408200000000  0.9382158300000000   0.5617841700000000  0.9996077500000000  0.2516408200000000   0.9584050000000000  0.5415950000000000  0.4584050000000000   0.7483591800000000  0.0617841700000000  0.5003922500000000   0.9996077500000000  0.2516408200000000  0.5617841700000000   0.9658377299999999  0.4658377300000000  0.0341622700000000   0.5341622700000002  0.5341622700000002  0.5341622700000002   0.0681477500000000  0.4318522500000000  0.5681477500000001   0.0720996500000000  0.5720996500000000  0.9279003500000000   0.8488654400000000  0.6511345600000000  0.3488654400000000   0.6511345600000000  0.3488654400000000  0.8488654400000000   0.0341622700000000  0.9658377299999999  0.4658377300000000   0.4279003500000000  0.4279003500000000  0.4279003500000000   0.1511345600000000  0.1511345600000000  0.1511345600000000   0.5681477500000001  0.0681477500000000  0.4318522500000000   0.5720996500000000  0.9279003500000000  0.0720996500000000   0.9279003500000000  0.0720996500000000  0.5720996500000000   0.4318522500000000  0.5681477500000001  0.0681477500000000   0.3488654400000000  0.8488654400000000  0.6511345600000000   0.9318522499999999  0.9318522499999999  0.9318522499999999   0.4658377300000000  0.0341622700000000  0.9658377299999999   0.5122149300000001  0.7318588500000001  0.3163031900000000   0.7962877900000001  0.1879400100000000  0.0498958200000000   0.7037122099999999  0.8120599900000001  0.5498958199999999   0.8163031900000000  0.9877850700000000  0.2681411500000000   0.6879400099999999  0.4501041800000000  0.2037122100000000   0.1836968100000000  0.4877850700000000  0.2318588500000000   0.5498958199999999  0.7037122099999999  0.8120599900000001   0.4501041800000000  0.2037122100000000  0.6879400099999999   0.7681411499999999  0.6836968100000000  0.0122149300000000   0.2318588500000000  0.1836968100000000  0.4877850700000000   0.4877850700000000  0.2318588500000000  0.1836968100000000   0.2962877900000000  0.3120599900000000  0.9501041800000000   0.3120599900000000  0.9501041800000000  0.2962877900000000   0.6836968100000000  0.0122149300000000  0.7681411499999999   0.0498958200000000  0.7962877900000001  0.1879400100000000   0.9501041800000000  0.2962877900000000  0.3120599900000000   0.0122149300000000  0.7681411499999999  0.6836968100000000   0.7318588500000001  0.3163031900000000  0.5122149300000001   0.1879400100000000  0.0498958200000000  0.7962877900000001   0.2681411500000000  0.8163031900000000  0.9877850700000000   0.2037122100000000  0.6879400099999999  0.4501041800000000   0.8120599900000001  0.5498958199999999  0.7037122099999999   0.3163031900000000  0.5122149300000001  0.7318588500000001   0.9877850700000000  0.2681411500000000  0.8163031900000000vasp-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     1     1     1 0.000 0.000 0.000