# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e93e0d3-6836-49a3-bdf1-f6a6f8023680/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 Tl3BiI6 / P2_1/c (14) / materials id 571219](https://mdr.nims.go.jp/datasets/8fc3a8b4-29e0-4e05-845e-16babdbde0d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 Bi I   1.0    13.3900262199999993    0.0000000000000000   -0.0080832300000000     0.0000000000000000    8.8625986300000008    0.0000000000000000    -3.3109945700000001    0.0000000000000000   12.8989548299999992 Tl Bi I  12   4  24Direct   0.0496511000000000  0.8487567400000000  0.3124516100000000   0.3526893200000000  0.8793138900000000  0.1296002200000000   0.9503489000000001  0.1512432600000000  0.6875483900000000   0.2037791600000000  0.1348255500000000  0.4797206500000000   0.7962208400000000  0.6348255500000000  0.0202793500000000   0.9503489000000001  0.3487567400000000  0.1875483900000000   0.6473106800000000  0.3793138900000000  0.3703997800000000   0.2037791600000000  0.3651744500000000  0.9797206500000000   0.3526893200000000  0.6206861100000001  0.6296002199999999   0.0496511000000000  0.6512432600000000  0.8124516100000000   0.6473106800000000  0.1206861100000000  0.8703997800000001   0.7962208400000000  0.8651744500000000  0.5202793500000000   0.2679215700000000  0.0043420000000000  0.7976339299999999   0.7320784300000001  0.5043420000000001  0.7023660700000001   0.7320784300000001  0.9956580000000000  0.2023660700000000   0.2679215700000000  0.4956580000000000  0.2976339300000000   0.8952822499999999  0.1493358500000000  0.3861637700000000   0.4097061800000000  0.1718529700000000  0.9720015300000000   0.4327237200000000  0.5120154600000000  0.1784975300000000   0.8134841700000000  0.8171258700000000  0.7934934900000000   0.5902938200000001  0.8281470300000000  0.0279984700000000   0.4327237200000000  0.9879845400000000  0.6784975300000000   0.1865158300000000  0.1828741300000000  0.2065065100000000   0.8952822499999999  0.3506641500000000  0.8861637700000000   0.1009434700000000  0.0088706400000000  0.9188026900000000   0.8134841700000000  0.6828741300000001  0.2934934900000000   0.5902938200000001  0.6718529700000000  0.5279984700000000   0.1009434700000000  0.4911293600000000  0.4188026900000000   0.6816798399999999  0.1879074600000000  0.6140222100000000   0.1047177500000000  0.6493358499999999  0.1138362300000000   0.1047177500000000  0.8506641500000001  0.6138362300000000   0.5672762800000000  0.4879845400000000  0.8215024700000000   0.8990565300000000  0.5088706400000000  0.5811973100000001   0.4097061800000000  0.3281470300000000  0.4720015300000000   0.5672762800000000  0.0120154600000000  0.3215024700000000   0.8990565300000000  0.9911293600000000  0.0811973100000000   0.6816798399999999  0.3120925400000000  0.1140222100000000   0.3183201600000000  0.8120925400000000  0.3859777900000000   0.3183201600000000  0.6879074600000000  0.8859777900000000   0.1865158300000000  0.3171258700000000  0.7065065100000000vasp-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