# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/081f7865-4dbe-4088-bbb4-7a6026391acb/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 SnHg6(As2Br3)2 / P2_13 (198) / materials id 567185](https://mdr.nims.go.jp/datasets/a8033f6f-3c3a-4496-8f82-e6dc562c9149)

## 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>  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>  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 = 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 Br   1.0    12.4361686000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4361686000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4361686000000002 Sn Hg As Br   4  24  16  24Direct   0.7267972000000000  0.2732028000000000  0.7732028000000000   0.2732028000000000  0.7732028000000000  0.7267972000000000   0.7732028000000000  0.7267972000000000  0.2732028000000000   0.2267972000000000  0.2267972000000000  0.2267972000000000   0.5258998200000000  0.7646016500000000  0.5330677100000000   0.2353983500000000  0.0330677100000000  0.9741001800000000   0.4737413600000000  0.5185180200000000  0.2621672300000000   0.9669322900000000  0.4741001800000000  0.2646016500000000   0.0185180200000000  0.2378327700000000  0.5262586400000000   0.0258998200000000  0.7353983500000000  0.4669322900000000   0.0262586400000000  0.4814819800000000  0.7621672300000000   0.5330677100000000  0.5258998200000000  0.7646016500000000   0.7621672300000000  0.0262586400000000  0.4814819800000000   0.5185180200000000  0.2621672300000000  0.4737413600000000   0.7378327700000000  0.9737413600000000  0.9814819800000000   0.4814819800000000  0.7621672300000000  0.0262586400000000   0.2621672300000000  0.4737413600000000  0.5185180200000000   0.0330677100000000  0.9741001800000000  0.2353983500000000   0.2378327700000000  0.5262586400000000  0.0185180200000000   0.5262586400000000  0.0185180200000000  0.2378327700000000   0.7646016500000000  0.5330677100000000  0.5258998200000000   0.4669322900000000  0.0258998200000000  0.7353983500000000   0.9737413600000000  0.9814819800000000  0.7378327700000000   0.9741001800000000  0.2353983500000000  0.0330677100000000   0.7353983500000000  0.4669322900000000  0.0258998200000000   0.4741001800000000  0.2646016500000000  0.9669322900000000   0.9814819800000000  0.7378327700000000  0.9737413600000000   0.2646016500000000  0.9669322900000000  0.4741001800000000   0.0676206300000000  0.9323793700000000  0.4323793700000000   0.9308944100000001  0.9308944100000001  0.9308944100000001   0.5676206300000000  0.5676206300000000  0.5676206300000000   0.4566396100000000  0.9566396100000000  0.5433603900000000   0.4555971000000000  0.4555971000000000  0.4555971000000000   0.9323793700000000  0.4323793700000000  0.0676206300000000   0.9555971000000000  0.0444029000000000  0.5444029000000000   0.0433603900000000  0.0433603900000000  0.0433603900000000   0.5691055899999999  0.0691055900000000  0.4308944100000000   0.4308944100000000  0.5691055899999999  0.0691055900000000   0.0691055900000000  0.4308944100000000  0.5691055899999999   0.0444029000000000  0.5444029000000000  0.9555971000000000   0.5444029000000000  0.9555971000000000  0.0444029000000000   0.9566396100000000  0.5433603900000000  0.4566396100000000   0.5433603900000000  0.4566396100000000  0.9566396100000000   0.4323793700000000  0.0676206300000000  0.9323793700000000   0.7082339700000000  0.0497916900000000  0.7379154900000000   0.7917660300000000  0.9502083099999999  0.2379154900000000   0.4502083100000000  0.2620845100000000  0.2082339700000000   0.5497916899999999  0.7620845100000000  0.2917660300000000   0.2958179100000000  0.9793560100000001  0.2308201900000000   0.2082339700000000  0.4502083100000000  0.2620845100000000   0.0206439900000000  0.7308201900000000  0.2041820900000000   0.4793560100000000  0.2691798100000000  0.7041820900000000   0.9793560100000001  0.2308201900000000  0.2958179100000000   0.2379154900000000  0.7917660300000000  0.9502083099999999   0.0497916900000000  0.7379154900000000  0.7082339700000000   0.2691798100000000  0.7041820900000000  0.4793560100000000   0.2620845100000000  0.2082339700000000  0.4502083100000000   0.7620845100000000  0.2917660300000000  0.5497916899999999   0.7691798100000000  0.7958179100000000  0.5206439899999999   0.5206439899999999  0.7691798100000000  0.7958179100000000   0.7308201900000000  0.2041820900000000  0.0206439900000000   0.7958179100000000  0.5206439899999999  0.7691798100000000   0.9502083099999999  0.2379154900000000  0.7917660300000000   0.2917660300000000  0.5497916899999999  0.7620845100000000   0.7379154900000000  0.7082339700000000  0.0497916900000000   0.2308201900000000  0.2958179100000000  0.9793560100000001   0.2041820900000000  0.0206439900000000  0.7308201900000000   0.7041820900000000  0.4793560100000000  0.2691798100000000vasp-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