# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6fbf7938-b6e7-43b9-ab32-5a8bfca0a296/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 Hg3(TeI)2 / C2/c (15) / materials id 28579](https://mdr.nims.go.jp/datasets/eb3bada1-f2f6-4545-997e-fb65789f1f14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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/POSCAR-unitcell Te I Hg   1.0    14.2049101400000009    0.0000000000000000   -0.1353139100000000     0.0000000000000000    9.5407388500000003    0.0000000000000000    -2.3081905699999998    0.0000000000000000   14.3656254800000003 Te I Hg  16  16  24Direct   0.3554154500000000  0.7609661900000000  0.8430734300000000   0.6445845500000000  0.7609661900000000  0.6569265700000000   0.6445845500000000  0.2390338100000000  0.1569265700000000   0.3554154500000000  0.2390338100000000  0.3430734300000000   0.3626825100000000  0.2083417800000000  0.8710120400000000   0.6373174900000000  0.2083417800000000  0.6289879600000000   0.6373174900000000  0.7916582200000000  0.1289879600000000   0.3626825100000000  0.7916582200000000  0.3710120400000000   0.8554154500000000  0.2609661900000000  0.8430734300000000   0.1445845500000000  0.2609661900000000  0.6569265700000000   0.1445845500000000  0.7390338100000000  0.1569265700000000   0.8554154500000000  0.7390338100000000  0.3430734300000000   0.8626825100000000  0.7083417800000000  0.8710120400000000   0.1373174900000000  0.7083417800000000  0.6289879600000000   0.1373174900000000  0.2916582200000000  0.1289879600000000   0.8626825100000000  0.2916582200000000  0.3710120400000000   0.3640619400000000  0.0225138000000000  0.6209703500000000   0.6359380600000000  0.0225138000000000  0.8790296500000000   0.6359380600000000  0.9774862000000000  0.3790296500000000   0.3640619400000000  0.9774862000000000  0.1209703500000000   0.8909654500000000  0.0168668500000000  0.1154460900000000   0.1090345500000000  0.0168668500000000  0.3845539100000000   0.1090345500000000  0.9831331500000000  0.8845539099999999   0.8909654500000000  0.9831331500000000  0.6154460900000001   0.8640619400000000  0.5225138000000000  0.6209703500000000   0.1359380600000000  0.5225138000000000  0.8790296500000000   0.1359380600000000  0.4774862000000000  0.3790296500000000   0.8640619400000000  0.4774862000000000  0.1209703500000000   0.3909654500000000  0.5168668500000000  0.1154460900000000   0.6090345500000001  0.5168668500000000  0.3845539100000000   0.6090345500000001  0.4831331500000000  0.8845539099999999   0.3909654500000000  0.4831331500000000  0.6154460900000001   0.8793806700000000  0.9810991300000000  0.8229806300000000   0.1206193300000000  0.9810991300000000  0.6770193700000000   0.1206193300000000  0.0189008700000000  0.1770193700000000   0.8793806700000000  0.0189008700000000  0.3229806300000000   0.4630792100000000  0.2257193300000000  0.5157887700000000   0.5369207899999999  0.2257193300000000  0.9842112300000000   0.5369207899999999  0.7742806700000000  0.4842112300000000   0.4630792100000000  0.7742806700000000  0.0157887700000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.8290684900000000  0.7500000000000000   0.5000000000000000  0.1709315100000000  0.2500000000000000   0.3793806700000000  0.4810991300000000  0.8229806300000000   0.6206193300000000  0.4810991300000000  0.6770193700000000   0.6206193300000000  0.5189008700000000  0.1770193700000000   0.3793806700000000  0.5189008700000000  0.3229806300000000   0.9630792100000000  0.7257193300000000  0.5157887700000000   0.0369207900000000  0.7257193300000000  0.9842112300000000   0.0369207900000000  0.2742806700000000  0.4842112300000000   0.9630792100000000  0.2742806700000000  0.0157887700000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.3290684900000000  0.7500000000000000   0.0000000000000000  0.6709315100000000  0.2500000000000000vasp-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     1     2     1 0.000 0.000 0.000