# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/923934b3-bdfb-4395-ab47-b4d4afb96570/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 Th(InBr3)2 / C2/c (15) / materials id 617543](https://mdr.nims.go.jp/datasets/69117a7e-7ae1-4577-9c8d-80dfc1e437ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 Th In Br   1.0     8.4804352999999999    0.0000000000000000    0.1770244100000000     0.0000000000000000   14.5630693000000004    0.0000000000000000     0.0349486900000000    0.0000000000000000    8.9682512899999995 Th In Br   4   8  24Direct   0.5000000000000000  0.4459831200000000  0.7500000000000000   0.5000000000000000  0.5540168800000000  0.2500000000000000   0.0000000000000000  0.9459831200000000  0.7500000000000000   0.0000000000000000  0.0540168800000000  0.2500000000000000   0.5543083200000001  0.1562044000000000  0.5142144600000000   0.5543083200000001  0.8437956000000000  0.0142144600000000   0.4456916800000000  0.8437956000000000  0.4857855400000000   0.4456916800000000  0.1562044000000000  0.9857855400000000   0.0543083200000000  0.6562044000000000  0.5142144600000000   0.0543083200000000  0.3437956000000000  0.0142144600000000   0.9456916800000000  0.3437956000000000  0.4857855400000000   0.9456916800000000  0.6562044000000000  0.9857855400000000   0.3132747200000000  0.9840294300000000  0.1796555000000000   0.6867252800000000  0.0159705700000000  0.8203445000000000   0.4480976900000000  0.6139926400000000  0.5594842900000000   0.5519023100000000  0.3860073600000000  0.4405157100000000   0.6867252800000000  0.9840294300000000  0.3203445000000000   0.5519023100000000  0.6139926400000000  0.9405157100000000   0.2883254700000000  0.2894859500000000  0.7147468400000000   0.2883254700000000  0.7105140500000000  0.2147468400000000   0.7116745300000000  0.7105140500000000  0.2852531600000000   0.4480976900000000  0.3860073600000000  0.0594842900000000   0.7116745300000000  0.2894859500000000  0.7852531600000000   0.3132747200000000  0.0159705700000000  0.6796555000000000   0.8132747200000000  0.4840294300000000  0.1796555000000000   0.1867252800000000  0.5159705700000000  0.8203445000000000   0.9480976900000000  0.1139926400000000  0.5594842900000000   0.0519023100000000  0.8860073600000000  0.4405157100000000   0.1867252800000000  0.4840294300000000  0.3203445000000000   0.0519023100000000  0.1139926400000000  0.9405157100000000   0.7883254700000000  0.7894859500000000  0.7147468400000000   0.7883254700000000  0.2105140500000000  0.2147468400000000   0.2116745300000000  0.2105140500000000  0.2852531600000000   0.9480976900000000  0.8860073600000000  0.0594842900000000   0.2116745300000000  0.7894859500000000  0.7852531600000000   0.8132747200000000  0.5159705700000000  0.6796555000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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