# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d82a116e-7970-4b5f-a250-6770b4fff79b/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 Tl9SbTe6 / P4/m (83) / materials id 686086](https://mdr.nims.go.jp/datasets/5877a044-f7bd-46d2-93e9-f27c0b93c2cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  36</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 Sb Te   1.0     8.6966227899999993   -0.0000000100000000   -0.0000000000000000     0.0000000100000000    8.6966227899999993    0.0000000000000000    -0.0000000000000000   -0.0000000000000000   38.9437708299999983 Tl Sb Te  54   6  36Direct   0.1421966200000000  0.6533202200000000  0.1132429700000000   0.8561207700000000  0.6478481000000000  0.0527579100000000   0.1438792300000000  0.3521519000000000  0.0527579100000000   0.8578033800000000  0.3466797800000000  0.1132429700000000   0.6434514700000000  0.1492884700000000  0.2806274600000000   0.3489666900000000  0.1403343900000000  0.2189415300000000   0.6478481000000000  0.1438792300000000  0.0527579100000000   0.3466797800000000  0.1421966200000000  0.1132429700000000   0.0000000000000000  0.0000000000000000  0.1681115700000000   0.6510333100000000  0.8596656100000000  0.2189415300000000   0.3565485300000000  0.8507115300000000  0.2806274600000000   0.6533202200000000  0.8578033800000000  0.1132429700000000   0.3521519000000000  0.8561207700000000  0.0527579100000000   0.1402954700000000  0.6522654500000000  0.4472250400000000   0.8485462000000000  0.6417078000000001  0.3865708400000000   0.1403343900000000  0.6510333100000000  0.2189415300000000   0.8507115300000000  0.6434514700000000  0.2806274600000000   0.5000000000000000  0.5000000000000000  0.3334397600000000   0.1514538000000000  0.3582922000000000  0.3865708400000000   0.8597045300000000  0.3477345500000000  0.4472250400000000   0.1492884700000000  0.3565485300000000  0.2806274600000000   0.8596656100000000  0.3489666900000000  0.2189415300000000   0.6417078000000001  0.1514538000000000  0.6134291599999999   0.3477345500000000  0.1402954700000000  0.5527749600000000   0.6417078000000001  0.1514538000000000  0.3865708400000000   0.3477345500000000  0.1402954700000000  0.4472250400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6522654500000000  0.8597045300000000  0.5527749600000000   0.3582922000000000  0.8485462000000000  0.6134291599999999   0.6522654500000000  0.8597045300000000  0.4472250400000000   0.3582922000000000  0.8485462000000000  0.3865708400000000   0.1403343900000000  0.6510333100000000  0.7810584700000001   0.8507115300000000  0.6434514700000000  0.7193725399999999   0.1402954700000000  0.6522654500000000  0.5527749600000000   0.8485462000000000  0.6417078000000001  0.6134291599999999   0.5000000000000000  0.5000000000000000  0.6665602400000000   0.1492884700000000  0.3565485300000000  0.7193725399999999   0.8596656100000000  0.3489666900000000  0.7810584700000001   0.1514538000000000  0.3582922000000000  0.6134291599999999   0.8597045300000000  0.3477345500000000  0.5527749600000000   0.6478481000000000  0.1438792300000000  0.9472420900000000   0.3466797800000000  0.1421966200000000  0.8867570300000001   0.6434514700000000  0.1492884700000000  0.7193725399999999   0.3489666900000000  0.1403343900000000  0.7810584700000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8318884300000000   0.6533202200000000  0.8578033800000000  0.8867570300000001   0.3521519000000000  0.8561207700000000  0.9472420900000000   0.6510333100000000  0.8596656100000000  0.7810584700000001   0.3565485300000000  0.8507115300000000  0.7193725399999999   0.1421966200000000  0.6533202200000000  0.8867570300000001   0.8561207700000000  0.6478481000000000  0.9472420900000000   0.1438792300000000  0.3521519000000000  0.9472420900000000   0.8578033800000000  0.3466797800000000  0.8867570300000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3337359400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1677508200000000   0.0000000000000000  0.0000000000000000  0.6662640600000000   0.5000000000000000  0.5000000000000000  0.8322491800000000   0.5000000000000000  0.5000000000000000  0.0805792900000000   0.1739690500000000  0.3540222300000000  0.1665582400000000   0.6459777700000000  0.1739690500000000  0.1665582400000000   0.0000000000000000  0.0000000000000000  0.2561745900000000   0.0000000000000000  0.0000000000000000  0.0854117100000000   0.6731022300000000  0.8534633400000000  0.3336616800000000   0.3540222300000000  0.8260309500000000  0.1665582400000000   0.1465366600000000  0.6731022300000000  0.3336616800000000   0.8260309500000000  0.6459777700000000  0.1665582400000000   0.5000000000000000  0.5000000000000000  0.4203005500000000   0.5000000000000000  0.5000000000000000  0.2435148300000000   0.1741488100000000  0.3532898500000000  0.5000000000000000   0.8534633400000000  0.3268977700000000  0.3336616800000000   0.6467101500000000  0.1741488100000000  0.5000000000000000   0.3268977700000000  0.1465366600000000  0.3336616800000000   0.0000000000000000  0.0000000000000000  0.5861216499999999   0.0000000000000000  0.0000000000000000  0.4138783500000000   0.6731022300000000  0.8534633400000000  0.6663383199999999   0.3532898500000000  0.8258511900000001  0.5000000000000000   0.1465366600000000  0.6731022300000000  0.6663383199999999   0.8258511900000001  0.6467101500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7564851700000000   0.5000000000000000  0.5000000000000000  0.5796994500000000   0.1739690500000000  0.3540222300000000  0.8334417600000000   0.8534633400000000  0.3268977700000000  0.6663383199999999   0.6459777700000000  0.1739690500000000  0.8334417600000000   0.3268977700000000  0.1465366600000000  0.6663383199999999   0.0000000000000000  0.0000000000000000  0.9145882900000000   0.0000000000000000  0.0000000000000000  0.7438254100000000   0.6493305300000001  0.8268661400000000  0.0000000000000000   0.3540222300000000  0.8260309500000000  0.8334417600000000   0.1731338600000000  0.6493305300000001  0.0000000000000000   0.8260309500000000  0.6459777700000000  0.8334417600000000   0.5000000000000000  0.5000000000000000  0.9194207100000000   0.8268661400000000  0.3506694700000000  0.0000000000000000   0.3506694700000000  0.1731338600000000  0.0000000000000000vasp-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     2     2     1 0.000 0.000 0.000