# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/317a7f40-631b-453f-89bf-12a246bb6036/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 TlSb5S8 / Pc (7) / materials id 3267](https://mdr.nims.go.jp/datasets/87ecd266-274e-40e2-9ffb-bc700ec00f9d)

## 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>  40</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 = 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 Sb Tl   1.0     8.0929839099999992    0.0000000000000000    0.1281626800000000     0.0000000000000000   19.1335173699999999    0.0000000000000000    -7.9178043599999999    0.0000000000000000    8.7359647599999999 S Sb Tl  32  20   4Direct   0.1745167600000000  0.7236118700000000  0.4670571800000000   0.1745167600000000  0.2763881300000000  0.9670571800000000   0.2091973400000000  0.7737758299999999  0.8034603900000000   0.2091973400000000  0.2262241700000000  0.3034603900000000   0.5500376400000000  0.8059265300000000  0.1994434400000000   0.5500376400000000  0.1940734700000000  0.6994434400000000   0.3942307000000000  0.6001557000000000  0.9990817000000000   0.3942307000000000  0.3998443000000000  0.4990817000000000   0.4810207900000000  0.5088208300000000  0.7876427300000000   0.4810207900000000  0.4911791700000000  0.2876427300000000   0.8029551100000000  0.9832014100000001  0.4204712100000000   0.8029551100000000  0.0167985900000000  0.9204712100000000   0.3556859400000000  0.9141243700000000  0.6909975500000001   0.3556859400000000  0.0858756300000000  0.1909975500000000   0.4373328900000000  0.9669418000000000  0.0038669200000000   0.4373328900000000  0.0330582000000000  0.5038669200000000   0.8209403000000000  0.7074823000000000  0.0746211500000000   0.8209403000000000  0.2925177000000000  0.5746211500000000   0.0001103300000000  0.8899049999999999  0.2696193300000000   0.0001103300000000  0.1100950000000000  0.7696193300000000   0.5761832700000000  0.8346310600000000  0.5287659800000000   0.5761832700000000  0.1653689400000000  0.0287659800000000   0.4268600900000000  0.6556180300000001  0.3268808200000000   0.4268600900000000  0.3443819700000000  0.8268808200000000   0.0143401000000000  0.5367397699999998  0.2842233600000000   0.0143401000000000  0.4632602300000000  0.7842233600000000   0.7785696500000000  0.6760283800000000  0.7360976000000000   0.7785696500000000  0.3239716200000000  0.2360976000000000   0.9819010800000000  0.5983212300000000  0.5803632400000001   0.9819010800000000  0.4016787700000000  0.0803632400000000   0.9595093800000000  0.8422506600000000  0.9505231100000000   0.9595093800000000  0.1577493400000000  0.4505231100000000   0.7905050000000000  0.7153072200000000  0.5380409100000000   0.7905050000000000  0.2846927800000000  0.0380409100000000   0.4269542400000000  0.5431156499999998  0.4541910200000000   0.4269542400000000  0.4568843500000000  0.9541910200000000   0.5918381600000000  0.7894573400000000  0.7305008800000000   0.5918381600000000  0.2105426600000000  0.2305008800000000   0.1706033600000000  0.7333157299999999  0.9817816300000000   0.1706033600000000  0.2666842700000000  0.4817816300000000   0.3708191000000000  0.6342980700000000  0.7872208900000000   0.3708191000000000  0.3657019300000000  0.2872208900000000   0.9803211500000000  0.8653951800000000  0.4673576500000000   0.9803211500000000  0.1346048200000000  0.9673576500000000   0.4154020700000000  0.9523664500000000  0.1996759200000000   0.4154020700000000  0.0476335500000000  0.6996759200000000   0.5952241000000000  0.8485057000000000  0.0207392300000000   0.5952241000000000  0.1514943000000000  0.5207392300000000   0.1938254100000000  0.7732210500000000  0.2814631000000000   0.1938254100000000  0.2267789500000000  0.7814631000000000   0.8283308899999999  0.6475674100000000  0.2660848800000000   0.8283308899999999  0.3524325900000000  0.7660848800000000   0.9998877400000000  0.5544542900000000  0.0075914000000000   0.9998877400000000  0.4455457100000000  0.5075914000000000   0.9257974100000000  0.9479358100000000  0.7345367600000000   0.9257974100000000  0.0520641900000000  0.2345367600000000vasp-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