# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f864d14b-dad8-4102-be33-75e10fbc4404/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 Tl3PdCl5 / Pbca (61) / materials id 29460](https://mdr.nims.go.jp/datasets/0352d81f-e2cc-4f05-afe4-a70db41511bf)

## 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>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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>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 Pd Tl   1.0     7.2994960200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.0193732000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2073476099999993 Cl Pd Tl  40   8  24Direct   0.3703888200000000  0.4273192400000000  0.7414017100000000   0.8703888200000001  0.0726807600000000  0.2585982900000000   0.6296111799999999  0.9273192400000000  0.7585982900000000   0.1296111800000000  0.5726807600000000  0.2414017100000000   0.6296111799999999  0.5726807600000000  0.2585982900000000   0.1296111800000000  0.9273192400000000  0.7414017100000000   0.3703888200000000  0.0726807600000000  0.2414017100000000   0.8703888200000001  0.4273192400000000  0.7585982900000000   0.9238244100000000  0.2042229200000000  0.5253287099999999   0.4238244100000000  0.2957770800000000  0.4746712900000000   0.0761755900000000  0.7042229200000000  0.9746712900000000   0.5761755900000001  0.7957770800000000  0.0253287100000000   0.0761755900000000  0.7957770800000000  0.4746712900000000   0.5761755900000001  0.7042229200000000  0.5253287099999999   0.9238244100000000  0.2957770800000000  0.0253287100000000   0.4238244100000000  0.2042229200000000  0.9746712900000000   0.6987707100000000  0.4479675100000000  0.5362786700000000   0.1987707100000000  0.0520324900000000  0.4637213300000000   0.3012292900000000  0.9479675100000000  0.9637213300000000   0.8012292900000000  0.5520324900000000  0.0362786700000000   0.3012292900000000  0.5520324900000000  0.4637213300000000   0.8012292900000000  0.9479675100000000  0.5362786700000000   0.6987707100000000  0.0520324900000000  0.0362786700000000   0.1987707100000000  0.4479675100000000  0.9637213300000000   0.1883269600000000  0.2307065500000000  0.6834882300000000   0.6883269599999999  0.2692934500000000  0.3165117700000000   0.8116730400000001  0.7307065500000001  0.8165117700000000   0.3116730400000000  0.7692934499999999  0.1834882300000000   0.8116730400000001  0.7692934499999999  0.3165117700000000   0.3116730400000000  0.7307065500000001  0.6834882300000000   0.1883269600000000  0.2692934500000000  0.1834882300000000   0.6883269599999999  0.2307065500000000  0.8165117700000000   0.4660903100000000  0.0927252500000000  0.6177399800000001   0.9660903100000000  0.4072747500000000  0.3822600200000000   0.5339096900000000  0.5927252500000000  0.8822600200000000   0.0339096900000000  0.9072747500000000  0.1177399800000000   0.5339096900000000  0.9072747500000000  0.3822600200000000   0.0339096900000000  0.5927252500000000  0.6177399800000001   0.4660903100000000  0.4072747500000000  0.1177399800000000   0.9660903100000000  0.0927252500000000  0.8822600200000000   0.1899842500000000  0.1436442600000000  0.5725463200000001   0.6899842500000000  0.3563557400000000  0.4274536800000000   0.8100157500000000  0.6436442600000001  0.9274536799999999   0.3100157500000000  0.8563557400000000  0.0725463200000000   0.8100157500000000  0.8563557400000000  0.4274536800000000   0.3100157500000000  0.6436442600000001  0.5725463200000001   0.1899842500000000  0.3563557400000000  0.0725463200000000   0.6899842500000000  0.1436442600000000  0.9274536799999999   0.8801748500000000  0.0638771700000000  0.6922237200000000   0.3801748500000000  0.4361228300000000  0.3077762800000000   0.1198251500000000  0.5638771700000000  0.8077762800000000   0.6198251500000000  0.9361228300000000  0.1922237200000000   0.1198251500000000  0.9361228300000000  0.3077762800000000   0.6198251500000000  0.5638771700000000  0.6922237200000000   0.8801748500000000  0.4361228300000000  0.1922237200000000   0.3801748500000000  0.0638771700000000  0.8077762800000000   0.1113691100000000  0.4028604900000000  0.5845545200000000   0.6113691100000000  0.0971395100000000  0.4154454800000000   0.8886308900000000  0.9028604900000000  0.9154454800000000   0.3886308900000000  0.5971395100000000  0.0845545200000000   0.8886308900000000  0.5971395100000000  0.4154454800000000   0.3886308900000000  0.9028604900000000  0.5845545200000000   0.1113691100000000  0.0971395100000000  0.0845545200000000   0.6113691100000000  0.4028604900000000  0.9154454800000000   0.6031861900000000  0.2971899100000000  0.6487399800000000   0.1031861900000000  0.2028100900000000  0.3512600200000000   0.3968138100000000  0.7971899099999999  0.8512600200000000   0.8968138100000000  0.7028100900000001  0.1487399800000000   0.3968138100000000  0.7028100900000001  0.3512600200000000   0.8968138100000000  0.7971899099999999  0.6487399800000000   0.6031861900000000  0.2028100900000000  0.1487399800000000   0.1031861900000000  0.2971899100000000  0.8512600200000000vasp-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     3     1     1 0.000 0.000 0.000