# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1531c5b-2750-4da9-a63c-53b4528ad368/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 Li2TeSe3 / P2_1/c (14) / materials id 570080](https://mdr.nims.go.jp/datasets/ac3f1d53-2600-4227-921c-136b97daaa08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Te Se   1.0     5.5913542700000001    0.0000000000000000    0.0167967400000000     0.0000000000000000   11.7898943200000001    0.0000000000000000    -0.3277376600000000    0.0000000000000000    8.0158897000000007 Li Te Se   8   4  12Direct   0.7396961500000000  0.2284412300000000  0.6479554300000000   0.7396961500000000  0.2715587700000000  0.1479554300000000   0.7640206600000000  0.5883565100000000  0.6324709500000000   0.7640206600000000  0.9116434900000000  0.1324709500000000   0.2359793400000000  0.4116434900000000  0.3675290500000000   0.2359793400000000  0.0883565100000000  0.8675290500000000   0.2603038500000000  0.7715587699999999  0.3520445700000000   0.2603038500000000  0.7284412300000001  0.8520445700000000   0.7134357700000000  0.9156842000000001  0.6794825200000000   0.2865642300000000  0.4156842000000000  0.8205174800000000   0.2865642300000000  0.0843158000000000  0.3205174800000000   0.7134357700000000  0.5843157999999999  0.1794825200000000   0.7446124800000000  0.0783114100000000  0.8838129400000000   0.7709185199999999  0.7514958200000000  0.3832015600000000   0.2290814800000000  0.2485041800000000  0.6167984399999999   0.7446124800000000  0.4216885900000000  0.3838129400000000   0.7423690800000000  0.0950116100000000  0.3737863600000000   0.2576309200000000  0.9049883900000000  0.6262136400000000   0.2576309200000000  0.5950116100000000  0.1262136400000000   0.2553875200000000  0.9216885900000000  0.1161870600000000   0.2290814800000000  0.2514958200000000  0.1167984400000000   0.7709185199999999  0.7485041800000001  0.8832015600000001   0.7423690800000000  0.4049883900000000  0.8737863600000000   0.2553875200000000  0.5783114100000000  0.6161870600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     2     2 0.000 0.000 0.000