# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc0dac80-11fa-4ec0-b951-7b926f890658/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 Ta3In2Cl9 / C2/m (12) / materials id 662572](https://mdr.nims.go.jp/datasets/5f378bea-7d06-448d-893c-065083140270)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  72</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 Ta In Cl   1.0    10.6373636099999995    0.0000000000000000    0.0172364200000000     0.0000000000000000   15.4217292799999992    0.0000000000000000    -4.3808390900000003    0.0000000000000000    8.4375896800000003 Ta In Cl  12   8  36Direct   0.1318186100000000  0.0927386000000000  0.1426169500000000   0.8934710200000000  0.0000000000000000  0.1317348500000000   0.1065289800000000  0.0000000000000000  0.8682651500000000   0.8681813899999999  0.0927386000000000  0.8573830500000000   0.1318186100000000  0.9072614000000000  0.1426169500000000   0.8681813899999999  0.9072614000000000  0.8573830500000000   0.6318186100000001  0.5927386000000000  0.1426169500000000   0.3934710200000000  0.5000000000000000  0.1317348500000000   0.6065289800000000  0.5000000000000000  0.8682651500000000   0.3681813900000000  0.5927386000000000  0.8573830500000000   0.6318186100000001  0.4072614000000000  0.1426169500000000   0.3681813900000000  0.4072614000000000  0.8573830500000000   0.6036489400000000  0.1538981600000000  0.3357425600000000   0.6036489400000000  0.8461018400000000  0.3357425600000000   0.3963510600000000  0.1538981600000000  0.6642574400000000   0.3963510600000000  0.8461018400000000  0.6642574400000000   0.1036489400000000  0.6538981600000000  0.3357425600000000   0.1036489400000000  0.3461018400000000  0.3357425600000000   0.8963510600000000  0.6538981600000000  0.6642574400000000   0.8963510600000000  0.3461018400000000  0.6642574400000000   0.7002039799999999  0.7884116800000001  0.6744551800000000   0.3179835600000000  0.0000000000000000  0.3400863100000000   0.7576770300000000  0.0000000000000000  0.2948241300000000   0.5308349299999999  0.3885117100000000  0.3254020400000000   0.2828687700000000  0.1113394300000000  0.0134580800000000   0.4691650700000000  0.6114882900000000  0.6745979600000001   0.7002039799999999  0.2115883200000000  0.6744551800000000   0.5000000000000000  0.7216477299999999  0.0000000000000000   0.2828687700000000  0.8886605700000000  0.0134580800000000   0.7171312300000000  0.8886605700000000  0.9865419200000000   0.5000000000000000  0.2783522700000000  0.0000000000000000   0.2997960200000000  0.2115883200000000  0.3255448200000000   0.2997960200000000  0.7884116800000001  0.3255448200000000   0.2423229700000000  0.0000000000000000  0.7051758699999999   0.6820164399999999  0.0000000000000000  0.6599136900000000   0.4691650700000000  0.3885117100000000  0.6745979600000001   0.5308349299999999  0.6114882900000000  0.3254020400000000   0.7171312300000000  0.1113394300000000  0.9865419200000000   0.2002039800000000  0.2884116800000000  0.6744551800000000   0.8179835600000001  0.5000000000000000  0.3400863100000000   0.2576770300000000  0.5000000000000000  0.2948241300000000   0.0308349300000000  0.8885117100000000  0.3254020400000000   0.7828687700000000  0.6113394300000000  0.0134580800000000   0.9691650700000000  0.1114882900000000  0.6745979600000001   0.2002039800000000  0.7115883199999999  0.6744551800000000   0.0000000000000000  0.2216477300000000  0.0000000000000000   0.7828687700000000  0.3886605700000000  0.0134580800000000   0.2171312300000000  0.3886605700000000  0.9865419200000000   0.0000000000000000  0.7783522700000001  0.0000000000000000   0.7997960200000001  0.7115883199999999  0.3255448200000000   0.7997960200000001  0.2884116800000000  0.3255448200000000   0.7423229700000000  0.5000000000000000  0.7051758699999999   0.1820164400000000  0.5000000000000000  0.6599136900000000   0.9691650700000000  0.8885117100000000  0.6745979600000001   0.0308349300000000  0.1114882900000000  0.3254020400000000   0.2171312300000000  0.6113394300000000  0.9865419200000000vasp-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     1     2 0.000 0.000 0.000