# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e76879c-d211-4d44-8fcc-8120e7ecd333/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 Tl2Te / C2/c (15) / materials id 582753](https://mdr.nims.go.jp/datasets/f9a90fcd-221f-43dc-8b79-09e1a290e710)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  44</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 = 308.168900     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 Te   1.0    15.3433932399999993    0.0000000000000000   -0.2524948900000000     0.0000000000000000    8.9174868000000007    0.0000000000000000    -5.3842257299999998    0.0000000000000000   30.3622792100000005 Tl Te  88  44Direct   0.6980993000000000  0.9026659200000000  0.3128296300000000   0.6980993000000000  0.0973340800000000  0.8128296300000000   0.9160714300000000  0.5959190400000001  0.4140572700000000   0.5905797300000000  0.4099296700000000  0.4307179300000000   0.5403796800000000  0.7406982500000000  0.8082798400000000   0.7170796200000000  0.7587997100000000  0.4407176600000000   0.8532242500000000  0.5821805000000000  0.9977155300000000   0.8959353200000000  0.9397338600000000  0.7592189700000000   0.8959353200000000  0.0602661400000000  0.2592189700000000   0.8019007000000000  0.4026659200000000  0.1871703700000000   0.7131272000000000  0.7560766200000000  0.1215684200000000   0.9094202700000000  0.0900703300000000  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0.3667656600000000  0.4746030700000000  0.9630851600000000   0.2868728000000000  0.7560766200000000  0.3784315800000000   0.4160714300000000  0.9040809600000000  0.9140572700000000   0.0839285700000000  0.5959190400000001  0.0859427300000000   0.4596203200000000  0.7406982500000000  0.6917201600000000   0.1467757500000000  0.5821805000000000  0.5022844700000000   0.3532242500000000  0.9178195000000000  0.4977155300000000   0.3019007000000000  0.0973340800000000  0.6871703700000000   0.1332343400000000  0.9746030700000000  0.5369148400000000   0.1040646800000000  0.0602661400000000  0.2407810300000000   0.2131272000000000  0.7439233800000000  0.6215684200000000   0.6675158500000000  0.5689341900000000  0.3533388200000000   0.8324841500000000  0.0689341900000000  0.1466611800000000   0.7697434400000001  0.2527092700000000  0.7266116600000000   0.6675158500000000  0.4310658100000000  0.8533388200000001   0.8324841500000000  0.9310658100000000  0.6466611799999999   0.6174939800000000  0.0680244700000000  0.3961508500000000   0.5000000000000000  0.1036599500000000  0.7500000000000000   0.9027543099999999  0.0812855400000000  0.8712498600000000   0.5342605899999999  0.2423119300000000  0.9809787100000000   0.8825060200000000  0.5680244700000000  0.1038491500000000   0.5342605899999999  0.7576880699999999  0.4809787100000000   0.5972456900000001  0.5812855400000000  0.6287501400000000   0.5000000000000000  0.8963400500000001  0.2500000000000000   0.7302565599999999  0.7527092700000000  0.7733883400000000   0.6174939800000000  0.9319755300000000  0.8961508499999999   0.5972456900000001  0.4187144600000000  0.1287501400000000   0.9657394100000000  0.2576880700000000  0.0190212900000000   0.8825060200000000  0.4319755300000000  0.6038491500000001   0.9027543099999999  0.9187144600000000  0.3712498600000000   0.7302565599999999  0.2472907300000000  0.2733883400000000   0.9657394100000000  0.7423119300000001  0.5190212900000000   0.7697434400000001  0.7472907300000000  0.2266116600000000   0.1675158500000000  0.0689341900000000  0.3533388200000000   0.3324841500000000  0.5689341900000000  0.1466611800000000   0.2697434400000000  0.7527092700000000  0.7266116600000000   0.1675158500000000  0.9310658100000000  0.8533388200000001   0.3324841500000000  0.4310658100000000  0.6466611799999999   0.1174939800000000  0.5680244700000000  0.3961508500000000   0.0000000000000000  0.6036599499999999  0.7500000000000000   0.4027543100000000  0.5812855400000000  0.8712498600000000   0.0342605900000000  0.7423119300000001  0.9809787100000000   0.3825060200000000  0.0680244700000000  0.1038491500000000   0.0342605900000000  0.2576880700000000  0.4809787100000000   0.0972456900000000  0.0812855400000000  0.6287501400000000   0.0000000000000000  0.3963400500000000  0.2500000000000000   0.2302565600000000  0.2527092700000000  0.7733883400000000   0.1174939800000000  0.4319755300000000  0.8961508499999999   0.0972456900000000  0.9187144600000000  0.1287501400000000   0.4657394100000000  0.7576880699999999  0.0190212900000000   0.3825060200000000  0.9319755300000000  0.6038491500000001   0.4027543100000000  0.4187144600000000  0.3712498600000000   0.2302565600000000  0.7472907300000000  0.2733883400000000   0.4657394100000000  0.2423119300000000  0.5190212900000000   0.2697434400000000  0.2472907300000000  0.2266116600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     1     2     1 0.000 0.000 0.000