# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa258a78-dac1-463b-9ec1-6ccb2500b759/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 Ti(TlS2)2 / Pbca (61) / materials id 14441](https://mdr.nims.go.jp/datasets/3ef2c589-e20d-41ed-bba8-3045c4d7f201)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</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 = 336.295700     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 S Ti Tl   1.0     6.3500962899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.7306103300000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3234672900000000 S Ti Tl  32   8  16Direct   0.6133089800000000  0.5845802500000000  0.0339283000000000   0.1133089800000000  0.9154197500000000  0.9660717000000000   0.8866910200000000  0.4154197500000000  0.5339283000000000   0.3866910200000000  0.0845802500000000  0.4660717000000000   0.3866910200000000  0.4154197500000000  0.9660717000000000   0.8866910200000000  0.0845802500000000  0.0339283000000000   0.1133089800000000  0.5845802500000000  0.4660717000000000   0.6133089800000000  0.9154197500000000  0.5339283000000000   0.1546082600000000  0.5621632400000001  0.8258374900000001   0.6546082600000001  0.9378367600000000  0.1741625100000000   0.3453917400000000  0.4378367600000000  0.3258374900000000   0.8453917399999999  0.0621632400000000  0.6741625099999999   0.8453917399999999  0.4378367600000000  0.1741625100000000   0.3453917400000000  0.0621632400000000  0.8258374900000001   0.6546082600000001  0.5621632400000001  0.6741625099999999   0.1546082600000000  0.9378367600000000  0.3258374900000000   0.2205035400000000  0.7046090800000000  0.7294208600000001   0.7205035399999999  0.7953909200000000  0.2705791400000000   0.2794964600000000  0.2953909200000000  0.2294208600000000   0.7794964600000001  0.2046090800000000  0.7705791399999999   0.7794964600000001  0.2953909200000000  0.2705791400000000   0.2794964600000000  0.2046090800000000  0.7294208600000001   0.7205035399999999  0.7046090800000000  0.7705791399999999   0.2205035400000000  0.7953909200000000  0.2294208600000000   0.4350715700000000  0.8369368699999999  0.5734219899999999   0.9350715700000000  0.6630631300000001  0.4265780100000000   0.0649284300000000  0.1630631300000000  0.0734219900000000   0.5649284299999999  0.3369368700000000  0.9265780100000000   0.5649284299999999  0.1630631300000000  0.4265780100000000   0.0649284300000000  0.3369368700000000  0.5734219899999999   0.9350715700000000  0.8369368699999999  0.9265780100000000   0.4350715700000000  0.6630631300000001  0.0734219900000000   0.4641033400000000  0.6295137000000000  0.8213850900000000   0.9641033400000000  0.8704863000000000  0.1786149100000000   0.0358966600000000  0.3704863000000000  0.3213850900000000   0.5358966600000000  0.1295137000000000  0.6786149100000001   0.5358966600000000  0.3704863000000000  0.1786149100000000   0.0358966600000000  0.1295137000000000  0.8213850900000000   0.9641033400000000  0.6295137000000000  0.6786149100000001   0.4641033400000000  0.8704863000000000  0.3213850900000000   0.1766937500000000  0.5410515400000000  0.1447503800000000   0.6766937500000000  0.9589484600000000  0.8552496199999999   0.3233062500000000  0.4589484600000000  0.6447503800000001   0.8233062500000000  0.0410515400000000  0.3552496200000000   0.8233062500000000  0.4589484600000000  0.8552496199999999   0.3233062500000000  0.0410515400000000  0.1447503800000000   0.6766937500000000  0.5410515400000000  0.3552496200000000   0.1766937500000000  0.9589484600000000  0.6447503800000001   0.9268717700000000  0.6968432200000000  0.0643745400000000   0.4268717700000000  0.8031567800000000  0.9356254600000000   0.5731282300000000  0.3031567800000000  0.5643745400000000   0.0731282300000000  0.1968432200000000  0.4356254600000000   0.0731282300000000  0.3031567800000000  0.9356254600000000   0.5731282300000000  0.1968432200000000  0.0643745400000000   0.4268717700000000  0.6968432200000000  0.4356254600000000   0.9268717700000000  0.8031567800000000  0.5643745400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     1     2 0.000 0.000 0.000