# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1aa650b0-7322-469d-865d-2dd7f5bb854b/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 Hg2TeBr3 / P2_1/c (14) / materials id 570125](https://mdr.nims.go.jp/datasets/a7137ab8-fbf3-4145-ac1f-0c45fdee2d4d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 = 303.165200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Hg Te Br   1.0     7.5209024400000004    0.0000000000000000    0.1653280300000000     0.0000000000000000   10.0075083899999999    0.0000000000000000    -6.2957915900000003    0.0000000000000000    9.5438599199999992 Hg Te Br   8   4  12Direct   0.5271436900000002  0.4465398100000000  0.8413286300000000   0.0045617300000000  0.1900573800000000  0.9853964200000001   0.0045617300000000  0.3099426200000000  0.4853964200000000   0.4728563100000000  0.9465398100000000  0.6586713700000000   0.9954382700000000  0.8099426199999999  0.0146035800000000   0.9954382700000000  0.6900573800000001  0.5146035799999999   0.4728563100000000  0.5534601900000000  0.1586713700000000   0.5271436900000002  0.0534601900000000  0.3413286300000000   0.9076309800000000  0.0642185100000000  0.3707996900000000   0.9076309800000000  0.4357814900000000  0.8707996900000000   0.0923690200000000  0.9357814900000000  0.6292003100000000   0.0923690200000000  0.5642185100000000  0.1292003100000000   0.7386112400000000  0.4913795500000000  0.4906638200000000   0.6711748600000000  0.1522702900000000  0.6363767100000000   0.2416381800000000  0.2424441500000000  0.2707047800000000   0.7386112400000000  0.0086204500000000  0.9906638200000000   0.3288251400000000  0.6522702899999999  0.8636232900000000   0.2416381800000000  0.2575558500000000  0.7707047800000000   0.6711748600000000  0.3477297100000000  0.1363767100000000   0.3288251400000000  0.8477297100000000  0.3636232900000000   0.7583618200000000  0.7575558500000000  0.7292952200000000   0.2613887600000000  0.9913795500000000  0.0093361800000000   0.2613887600000000  0.5086204500000000  0.5093361800000000   0.7583618200000000  0.7424441500000001  0.2292952200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     2     2 0.000 0.000 0.000