# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f9046e8-3769-4886-b590-1fcb246c4042/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 Al7Te10 / R32 (155) / materials id 14506](https://mdr.nims.go.jp/datasets/954ffa59-dad9-49ad-97d2-43dc3d9e4310)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  60</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 = 312.390000     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 Al Te   1.0    14.4092351500000007    0.0000000000000000    0.0000000000000000    -7.2046175699999999   12.4787637000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8476873699999992 Al Te  42  60Direct   0.2549442800000000  0.4731296500000000  0.8958686600000000   0.5268703500000000  0.7818146300000000  0.8958686600000000   0.2181853700000000  0.7450557200000000  0.8958686600000000   0.4117223900000000  0.5515186999999999  0.4374646700000000   0.4484813000000000  0.8602036900000000  0.4374646700000000   0.1397963100000000  0.5882776100000000  0.4374646700000000   0.0054706500000000  0.5908155900000001  0.2492997300000000   0.4091844100000000  0.4146550500000000  0.2492997300000000   0.5853449500000000  0.9945293500000000  0.2492997300000000   0.6611960200000000  0.9186782900000000  0.0840336000000000   0.0813217100000000  0.7425177400000000  0.0840336000000000   0.2574822600000000  0.3388039800000000  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0.0314817300000000  0.1051471400000000   0.6981484000000000  0.8955564700000000  0.2281862000000000   0.1974080600000000  0.3018516000000000  0.2281862000000000   0.1044435300000000  0.8025919400000000  0.2281862000000000   0.1958748200000000  0.4745900500000000  0.0373980200000000   0.5254099500000000  0.7212847700000000  0.0373980200000000   0.2787152300000000  0.8041251800000000  0.0373980200000000   0.4707918500000000  0.6120485600000001  0.2959353100000000   0.3879514400000000  0.8587432800000000  0.2959353100000000   0.1412567200000000  0.5292081500000000  0.2959353100000000   0.3333333300000000  0.0784983500000000  0.1666666700000000   0.9215016499999999  0.2548349900000000  0.1666666700000000   0.7451650100000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.1611584900000000  0.3333333300000000   0.1721748400000000  0.1721748400000000  0.0000000000000000   0.4944918200000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.8333048300000000   0.3333333300000000  0.6666666700000000  0.5000285099999999   0.1359252700000000  0.7711102000000000  0.4384804700000000   0.6351849400000000  0.8640747300000000  0.4384804700000000   0.2288898000000000  0.3648150600000000  0.4384804700000000   0.3648150600000000  0.2288898000000000  0.5615195300000000   0.8640747300000000  0.6351849400000000  0.5615195300000000   0.7711102000000000  0.1359252700000000  0.5615195300000000   0.8625414900000000  0.8079233800000000  0.3707313600000000   0.1920766200000000  0.0546181000000000  0.3707313600000000   0.9453819000000000  0.1374585100000000  0.3707313600000000   0.1374585100000000  0.9453819000000000  0.6292686400000000   0.0546181000000000  0.1920766200000000  0.6292686400000000   0.8079233800000000  0.8625414900000000  0.6292686400000000   0.0000000000000000  0.4118316800000000  0.5000000000000000   0.5881683200000001  0.5881683200000001  0.5000000000000000   0.4118316800000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.4944918200000000  0.6666666700000000   0.8388415100000000  0.5055081800000000  0.3333333300000000   0.1611584900000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.1666381600000000   0.0000000000000000  0.0000000000000000  0.8333618400000000   0.8025919400000000  0.1044435300000000  0.7718138000000000   0.3018516000000000  0.1974080600000000  0.7718138000000000   0.8955564700000000  0.6981484000000000  0.7718138000000000   0.0314817300000000  0.5622231300000000  0.8948528600000000   0.5307413900000000  0.9685182700000000  0.8948528600000000   0.4377768700000000  0.4692586100000000  0.8948528600000000   0.5292081500000000  0.1412567200000000  0.7040646900000000   0.8587432800000000  0.3879514400000000  0.7040646900000000   0.6120485600000001  0.4707918500000000  0.7040646900000000   0.8041251800000000  0.2787152300000000  0.9626019800000000   0.7212847700000000  0.5254099500000000  0.9626019800000000   0.4745900500000000  0.1958748200000000  0.9626019800000000   0.6666666700000000  0.7451650100000000  0.8333333300000000   0.2548349900000000  0.9215016499999999  0.8333333300000000   0.0784983500000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.8278251599999999  0.0000000000000000   0.5055081800000000  0.8388415100000000  0.6666666700000000   0.8278251599999999  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4999714900000000   0.6666666700000000  0.3333333300000000  0.1666951700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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