# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c8c075d-b264-4347-9207-25e04e2f3f78/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 AlBiTeCl4 / I-4 (82) / materials id 628665](https://mdr.nims.go.jp/datasets/f7ccc897-3224-4d5d-9cd7-bc41164a524d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Bi Te Cl   1.0    12.1755589999999998    0.0000000600000000    0.0000000000000000    -0.0000000600000000   12.1755589999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5618412300000006 Al Bi Te Cl   8   8   8  32Direct   0.8019009000000000  0.5739848500000000  0.5466462399999998   0.9260151500000000  0.3019009000000000  0.9533537600000001   0.5739848500000000  0.1980991000000000  0.4533537600000000   0.6980991000000000  0.9260151500000000  0.0466462400000000   0.3019009000000000  0.0739848500000000  0.0466462400000000   0.4260151500000000  0.8019009000000000  0.4533537600000000   0.0739848500000000  0.6980991000000000  0.9533537600000001   0.1980991000000000  0.4260151500000000  0.5466462399999998   0.1653532100000000  0.0603403000000000  0.3767244700000000   0.9396597000000000  0.1653532100000000  0.6232755300000000   0.0603403000000000  0.8346467900000000  0.6232755300000000   0.8346467900000000  0.9396597000000000  0.3767244700000000   0.6653532099999999  0.5603403000000000  0.8767244700000000   0.4396597000000000  0.6653532099999999  0.1232755300000000   0.5603403000000000  0.3346467900000000  0.1232755300000000   0.3346467900000000  0.4396597000000000  0.8767244700000000   0.6578240700000000  0.5575781799999999  0.1372045800000000   0.5575781799999999  0.3421759300000000  0.8627954200000000   0.8421759300000000  0.9424218200000000  0.6372045800000000   0.9424218200000000  0.1578240700000000  0.3627954200000000   0.1578240700000000  0.0575781800000000  0.6372045800000000   0.0575781800000000  0.8421759300000000  0.3627954200000000   0.3421759300000000  0.4424218200000000  0.1372045800000000   0.4424218200000000  0.6578240700000000  0.8627954200000000   0.6099865799999999  0.8481601700000000  0.1868406100000000   0.8900134200000001  0.6518398300000000  0.6868406100000000   0.8164330600000000  0.2981470500000000  0.1001002900000000   0.6518398300000000  0.1099865800000000  0.3131593900000000   0.5517049600000000  0.3620747700000000  0.3830801300000000   0.7981470500000000  0.6835669400000000  0.3998997100000000   0.8686306500000001  0.4210020600000000  0.4929318700000000   0.0789979400000000  0.3686306500000000  0.0070681300000000   0.7018529499999999  0.8164330600000000  0.8998997100000000   0.6379252300000000  0.5517049600000000  0.6169198700000000   0.6835669400000000  0.2018529500000000  0.6001002900000000   0.4210020600000000  0.1313693500000000  0.5070681300000000   0.3620747700000000  0.4482950400000000  0.6169198700000000   0.4482950400000000  0.6379252300000000  0.3830801300000000   0.8481601700000000  0.3900134200000000  0.8131593900000000   0.6313693499999999  0.0789979400000000  0.9929318700000000   0.1099865800000000  0.3481601700000000  0.6868406100000000   0.3900134200000000  0.1518398300000000  0.1868406100000000   0.3164330600000000  0.7981470500000000  0.6001002900000000   0.1518398300000000  0.6099865799999999  0.8131593900000000   0.0517049600000000  0.8620747700000000  0.8830801300000000   0.2981470500000000  0.1835669400000000  0.8998997100000000   0.3686306500000000  0.9210020600000000  0.9929318700000000   0.5789979400000000  0.8686306500000001  0.5070681300000000   0.2018529500000000  0.3164330600000000  0.3998997100000000   0.1379252300000000  0.0517049600000000  0.1169198700000000   0.1835669400000000  0.7018529499999999  0.1001002900000000   0.9210020600000000  0.6313693499999999  0.0070681300000000   0.8620747700000000  0.9482950400000000  0.1169198700000000   0.9482950400000000  0.1379252300000000  0.8830801300000000   0.3481601700000000  0.8900134200000001  0.3131593900000000   0.1313693500000000  0.5789979400000000  0.4929318700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000