# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d433382-8707-4aa9-8464-75b295bd8482/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 Tl3AgTe2 / P2_1/c (14) / materials id 650442](https://mdr.nims.go.jp/datasets/21b606fd-34c0-46d4-bf4d-cb09478235f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Tl Ag Te   1.0    10.9566569600000001    0.0000000000000000    0.0434010900000000     0.0000000000000000    7.3850760099999997    0.0000000000000000    -4.2936408000000004    0.0000000000000000    8.7009911300000002 Tl Ag Te  12   4   8Direct   0.4107611400000000  0.2858807000000000  0.8312494100000000   0.4107611400000000  0.2141193000000000  0.3312494100000000   0.2118724700000000  0.0099605300000000  0.5135659000000000   0.7652754800000000  0.9905589299999999  0.0345146200000000   0.5892388600000000  0.7141193000000000  0.1687505900000000   0.7652754800000000  0.5094410700000001  0.5345146200000002   0.7881275300000000  0.9900394700000000  0.4864341000000000   0.2347245200000000  0.0094410700000000  0.9654853799999999   0.7881275300000000  0.5099605300000001  0.9864341000000000   0.2118724700000000  0.4900394700000000  0.0135659000000000   0.2347245200000000  0.4905589300000000  0.4654853800000000   0.5892388600000000  0.7858807000000000  0.6687505899999999   0.0948209100000000  0.8302929999999999  0.1764749400000000   0.9051790900000000  0.1697070000000000  0.8235250600000000   0.0948209100000000  0.6697070000000001  0.6764749400000001   0.9051790900000000  0.3302930000000000  0.3235250600000000   0.6243986000000000  0.2298225400000000  0.6887815500000001   0.3756014000000000  0.7701774600000000  0.3112184500000000   0.6243986000000000  0.2701774600000000  0.1887815500000000   0.3756014000000000  0.7298225400000000  0.8112184500000000   0.0423501700000000  0.2234761000000000  0.1487767100000000   0.9576498300000000  0.7234761000000001  0.3512232900000000   0.0423501700000000  0.2765239000000000  0.6487767099999999   0.9576498300000000  0.7765238999999999  0.8512232900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     2 0.000 0.000 0.000