# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d674973-b9a2-4a99-97a3-5576a9cc591a/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 Tl3PbCl5 / P4_1 (76) / materials id 30519](https://mdr.nims.go.jp/datasets/3e875536-c636-43f7-9193-709b7ccc4b52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 Tl Pb   1.0     8.3135471499999998    0.0000000200000000    0.0000000000000000    -0.0000000200000000    8.3135471499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4912960500000008 Cl Tl Pb  20  12   4Direct   0.5165349400000000  0.1924839200000000  0.6063776200000000   0.8075160800000000  0.5165349400000000  0.8563776200000000   0.1924839200000000  0.4834650600000000  0.3563776200000000   0.4834650600000000  0.8075160800000000  0.1063776200000000   0.4835116100000000  0.3718738700000000  0.0080831400000000   0.6281261300000001  0.4835116100000000  0.2580831400000000   0.3718738700000000  0.5164883900000000  0.7580831400000000   0.5164883900000000  0.6281261300000001  0.5080831400000000   0.9559658700000000  0.2021345400000000  0.7064163400000000   0.7978654600000000  0.9559658700000000  0.9564163400000000   0.2021345400000000  0.0440341300000000  0.4564163400000000   0.0440341300000000  0.7978654600000000  0.2064163400000000   0.3319620200000000  0.9854127400000000  0.8519237500000000   0.0145872600000000  0.3319620200000000  0.1019237500000000   0.9854127400000000  0.6680379800000000  0.6019237500000000   0.6680379800000000  0.0145872600000000  0.3519237500000000   0.3479128300000000  0.1748382200000000  0.2245966200000000   0.8251617800000000  0.3479128300000000  0.4745966200000000   0.1748382200000000  0.6520871699999999  0.9745966200000000   0.6520871699999999  0.8251617800000000  0.7245966200000000   0.9968668899999999  0.8209168400000000  0.8039048100000000   0.1790831600000000  0.9968668899999999  0.0539048100000000   0.8209168400000000  0.0031331100000000  0.5539048100000000   0.0031331100000000  0.1790831600000000  0.3039048100000000   0.3697184300000000  0.8175347800000000  0.3236320800000000   0.1824652200000000  0.3697184300000000  0.5736320800000000   0.8175347800000000  0.6302815700000000  0.0736320800000000   0.6302815700000000  0.1824652200000000  0.8236320800000000   0.8707648700000000  0.6760681900000001  0.3846370000000000   0.3239318100000000  0.8707648700000000  0.6346370000000000   0.6760681900000001  0.1292351300000000  0.1346370000000000   0.1292351300000000  0.3239318100000000  0.8846370000000000   0.5042784900000000  0.7035647500000000  0.9004286400000000   0.2964352500000000  0.5042784900000000  0.1504286400000000   0.7035647500000000  0.4957215100000000  0.6504286400000000   0.4957215100000000  0.2964352500000000  0.4004286400000000vasp-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