# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/040352cb-e9cf-4217-8b88-d54793125267/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 Tl10Hg3Cl16 / I4/m (87) / materials id 573974](https://mdr.nims.go.jp/datasets/4cd4715b-8898-4c60-a746-0ad3bff09e5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Tl Hg Cl   1.0     8.2669330799999994   -0.0000000400000000    0.0000000000000000     0.0000000400000000    8.2669330799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.5601771999999983 Tl Hg Cl  20   6  32Direct   0.3656820100000000  0.8362242600000001  0.0890751500000000   0.1637757400000000  0.3656820100000000  0.0890751500000000   0.8656820100000000  0.3362242600000000  0.4109248500000000   0.5000000000000000  0.5000000000000000  0.2306676800000000   0.1343179900000000  0.6637757399999999  0.4109248500000000   0.3362242600000000  0.1343179900000000  0.4109248500000000   0.6637757399999999  0.8656820100000000  0.4109248500000000   0.8362242600000001  0.6343179900000000  0.0890751500000000   0.0000000000000000  0.0000000000000000  0.2693323200000000   0.6343179900000000  0.1637757400000000  0.0890751500000000   0.8656820100000000  0.3362242600000000  0.5890751500000000   0.6637757399999999  0.8656820100000000  0.5890751500000000   0.3656820100000000  0.8362242600000001  0.9109248500000000   0.0000000000000000  0.0000000000000000  0.7306676800000000   0.6343179900000000  0.1637757400000000  0.9109248500000000   0.8362242600000001  0.6343179900000000  0.9109248500000000   0.1637757400000000  0.3656820100000000  0.9109248500000000   0.3362242600000000  0.1343179900000000  0.5890751500000000   0.5000000000000000  0.5000000000000000  0.7693323200000000   0.1343179900000000  0.6637757399999999  0.5890751500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.4010057800000000   0.1669269400000000  0.3318409500000000  0.3160146800000000   0.8519515100000000  0.3256748300000000  0.0000000000000000   0.6669269400000000  0.8318409500000000  0.1839853200000000   0.6681590500000000  0.1669269400000000  0.3160146800000000   0.3318409500000000  0.8330730600000000  0.3160146800000000   0.1681590500000000  0.6669269400000000  0.1839853200000000   0.8318409500000000  0.3330730600000000  0.1839853200000000   0.3330730600000000  0.1681590500000000  0.1839853200000000   0.0000000000000000  0.0000000000000000  0.1007828300000000   0.1743251700000000  0.3519515100000000  0.5000000000000000   0.6480484900000000  0.1743251700000000  0.5000000000000000   0.8330730600000000  0.6681590500000000  0.3160146800000000   0.5000000000000000  0.5000000000000000  0.0989942200000000   0.3256748300000000  0.1480484900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3992171700000000   0.5000000000000000  0.5000000000000000  0.9010057800000000   0.6669269400000000  0.8318409500000000  0.8160146800000000   0.3519515100000000  0.8256748300000000  0.5000000000000000   0.1669269400000000  0.3318409500000000  0.6839853200000000   0.1681590500000000  0.6669269400000000  0.8160146800000000   0.8318409500000000  0.3330730600000000  0.8160146800000000   0.6681590500000000  0.1669269400000000  0.6839853200000000   0.3318409500000000  0.8330730600000000  0.6839853200000000   0.8330730600000000  0.6681590500000000  0.6839853200000000   0.5000000000000000  0.5000000000000000  0.6007828300000000   0.6743251699999999  0.8519515100000000  0.0000000000000000   0.1480484900000000  0.6743251699999999  0.0000000000000000   0.3330730600000000  0.1681590500000000  0.8160146800000000   0.0000000000000000  0.0000000000000000  0.5989942200000000   0.8256748300000000  0.6480484900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8992171700000000vasp-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     1 0.000 0.000 0.000