# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fce1f0c5-56c4-4d6c-a530-157874053352/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 Y2InCl7 / Pnma (62) / materials id 29304](https://mdr.nims.go.jp/datasets/4ffea56a-bed8-4eea-9285-9785361b22b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 Cl Y In   1.0    12.6224468000000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8236946400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5007536199999993 Cl Y In  28   8   4Direct   0.3733054700000000  0.4919143300000000  0.4528826600000000   0.6266945300000000  0.9919143300000000  0.5471173400000000   0.1266945300000000  0.5080856700000000  0.9528826600000000   0.8733054700000000  0.0080856700000000  0.0471173400000000   0.6266945300000000  0.5080856700000000  0.5471173400000000   0.3733054700000000  0.0080856700000000  0.4528826600000000   0.8733054700000000  0.4919143300000000  0.0471173400000000   0.1266945300000000  0.9919143300000000  0.9528826600000000   0.1158144100000000  0.5099197600000001  0.4135169100000000   0.8841855900000000  0.0099197600000000  0.5864830900000000   0.3841855900000000  0.4900802400000000  0.9135169100000000   0.6158144100000000  0.9900802399999999  0.0864830900000000   0.3954193500000000  0.7500000000000000  0.6813472199999999   0.6045806499999999  0.2500000000000000  0.3186527800000000   0.1045806500000000  0.2500000000000000  0.1813472200000000   0.8954193500000001  0.7500000000000000  0.8186527800000000   0.1691671800000000  0.9957815600000000  0.6859848500000000   0.8308328200000000  0.4957815600000000  0.3140151500000000   0.3308328200000000  0.0042184400000000  0.1859848500000000   0.6691671800000000  0.5042184400000000  0.8140151500000000   0.8308328200000000  0.0042184400000000  0.3140151500000000   0.1691671800000000  0.5042184400000000  0.6859848500000000   0.6691671800000000  0.9957815600000000  0.8140151500000000   0.3308328200000000  0.4957815600000000  0.1859848500000000   0.3841855900000000  0.0099197600000000  0.9135169100000000   0.6158144100000000  0.5099197600000001  0.0864830900000000   0.1158144100000000  0.9900802399999999  0.4135169100000000   0.8841855900000000  0.4900802400000000  0.5864830900000000   0.7358926400000000  0.7500000000000000  0.9674060200000000   0.2641073600000000  0.2500000000000000  0.0325939800000000   0.7641073600000000  0.2500000000000000  0.4674060200000000   0.2358926400000000  0.7500000000000000  0.5325939800000000   0.7465054099999999  0.7500000000000000  0.6649933800000001   0.2534945900000000  0.2500000000000000  0.3350066200000000   0.7534945900000000  0.2500000000000000  0.1649933800000000   0.2465054100000000  0.7500000000000000  0.8350066200000000   0.5263701000000001  0.7500000000000000  0.2924410000000000   0.4736299000000000  0.2500000000000000  0.7075590000000000   0.9736299000000000  0.2500000000000000  0.7924410000000000   0.0263701000000000  0.7500000000000000  0.2075590000000000vasp-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     3     2 0.000 0.000 0.000