# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72975282-f101-4788-89d1-e8d570d9c74c/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 Hg3TeCl4 / Pbca (61) / materials id 29102](https://mdr.nims.go.jp/datasets/e1bae3b6-1730-44f7-9336-ed7525dc81af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>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 = 341.213600     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 Cl Te Hg   1.0    11.4593087699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1243668600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7219970399999998 Cl Te Hg  32   8  24Direct   0.8196748300000000  0.0965922700000000  0.2218445300000000   0.3196748300000000  0.4034077300000000  0.7781554700000000   0.1803251700000000  0.5965922699999999  0.2781554700000000   0.6803251699999999  0.9034077300000000  0.7218445300000000   0.1803251700000000  0.9034077300000000  0.7781554700000000   0.6803251699999999  0.5965922699999999  0.2218445300000000   0.8196748300000000  0.4034077300000000  0.7218445300000000   0.3196748300000000  0.0965922700000000  0.2781554700000000   0.5352932699999999  0.0851672100000000  0.1033736200000000   0.0352932700000000  0.4148327900000000  0.8966263800000001   0.4647067300000000  0.5851672100000000  0.3966263800000000   0.9647067300000000  0.9148327900000000  0.6033736199999999   0.4647067300000000  0.9148327900000000  0.8966263800000001   0.9647067300000000  0.5851672100000000  0.1033736200000000   0.5352932699999999  0.4148327900000000  0.6033736199999999   0.0806538400000000  0.2089142300000000  0.6758910800000000   0.2467617500000000  0.1592518300000000  0.9510224700000000   0.7467617500000000  0.3407481700000000  0.0489775300000000   0.7532382500000000  0.6592518300000000  0.5489775299999999   0.2532382500000000  0.8407481700000000  0.4510224700000000   0.7532382500000000  0.8407481700000000  0.0489775300000000   0.2532382500000000  0.6592518300000000  0.9510224700000000   0.2467617500000000  0.3407481700000000  0.4510224700000000   0.7467617500000000  0.1592518300000000  0.5489775299999999   0.5806538400000000  0.2089142300000000  0.8241089200000000   0.0806538400000000  0.2910857700000000  0.1758910800000000   0.4193461600000000  0.7089142300000000  0.6758910800000000   0.9193461600000000  0.7910857700000000  0.3241089200000000   0.4193461600000000  0.7910857700000000  0.1758910800000000   0.9193461600000000  0.7089142300000000  0.8241089200000000   0.5806538400000000  0.2910857700000000  0.3241089200000000   0.0352932700000000  0.0851672100000000  0.3966263800000000   0.9133993400000000  0.1091949000000000  0.9030709000000000   0.4133993400000000  0.3908051000000000  0.0969291000000000   0.0866006600000000  0.6091949000000000  0.5969291000000000   0.5866006600000000  0.8908051000000000  0.4030709000000000   0.0866006600000000  0.8908051000000000  0.0969291000000000   0.5866006600000000  0.6091949000000000  0.9030709000000000   0.9133993400000000  0.3908051000000000  0.4030709000000000   0.4133993400000000  0.1091949000000000  0.5969291000000000   0.0795640000000000  0.0906546600000000  0.1836373000000000   0.8108425500000001  0.3176748300000000  0.2283399300000000   0.6891574499999999  0.6823251699999999  0.7283399300000000   0.1891574500000000  0.8176748300000000  0.2716600700000000   0.6891574499999999  0.8176748300000000  0.2283399300000000   0.1891574500000000  0.6823251699999999  0.7716600700000000   0.3108425500000000  0.3176748300000000  0.2716600700000000   0.8108425500000001  0.1823251700000000  0.7283399300000000   0.3108425500000000  0.1823251700000000  0.7716600700000000   0.5795640000000000  0.4093453400000000  0.8163627000000000   0.9204360000000000  0.5906546600000000  0.3163627000000000   0.4204360000000000  0.9093453400000000  0.6836373000000000   0.9204360000000000  0.9093453400000000  0.8163627000000000   0.4204360000000000  0.5906546600000000  0.1836373000000000   0.0795640000000000  0.4093453400000000  0.6836373000000000   0.5795640000000000  0.0906546600000000  0.3163627000000000   0.7193338200000000  0.0814904700000000  0.0149704300000000   0.2193338200000000  0.4185095300000000  0.9850295700000000   0.2806661800000000  0.5814904700000000  0.4850295700000000   0.7806661800000000  0.9185095300000000  0.5149704300000000   0.2806661800000000  0.9185095300000000  0.9850295700000000   0.7806661800000000  0.5814904700000000  0.0149704300000000   0.7193338200000000  0.4185095300000000  0.5149704300000000   0.2193338200000000  0.0814904700000000  0.4850295700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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