# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30b11ff7-5c46-4759-9df5-392d956b3949/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 Tl(BH)6 / Fm-3 (202) / materials id 23691](https://mdr.nims.go.jp/datasets/e5656974-f960-4724-9127-03e90e3e5c15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B Tl   1.0    10.4970037000000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4970037000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4970037000000005 H B Tl  48  48   8Direct   0.0000000000000000  0.7361006100000000  0.8569189200000000   0.0000000000000000  0.7638993900000000  0.3569189200000000   0.7361006100000000  0.6430810800000000  0.5000000000000000   0.1430810800000000  0.0000000000000000  0.2638993900000000   0.2638993900000000  0.8569189200000000  0.0000000000000000   0.7361006100000000  0.8569189200000000  0.0000000000000000   0.8569189200000000  0.0000000000000000  0.2638993900000000   0.8569189200000000  0.0000000000000000  0.7361006100000000   0.2638993900000000  0.6430810800000000  0.5000000000000000   0.0000000000000000  0.7361006100000000  0.1430810800000000   0.0000000000000000  0.7638993900000000  0.6430810800000000   0.1430810800000000  0.0000000000000000  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0.1369020800000000  0.0839669600000000   0.5000000000000000  0.3630979200000000  0.5839669599999999   0.5839669599999999  0.5000000000000000  0.6369020800000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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