# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66c26284-3f39-44c0-a68d-3932d436ee7f/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 Te6RhCl3 / R-3c (167) / materials id 979264](https://mdr.nims.go.jp/datasets/b1167fa1-fae2-43ba-a0a1-bf7482b8cef7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  36</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 Te Rh Cl   1.0    14.2694188499999992    0.0000000000000000    0.0000000000000000    -7.1347094300000000   12.3576792199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7035757700000005 Te Rh Cl  36   6  18Direct   0.9022808900000000  0.8231214000000000  0.9042146800000000   0.1768786000000000  0.0791594800000000  0.9042146800000000   0.9208405200000001  0.0977191100000000  0.9042146800000000   0.7458261500000001  0.5102119300000000  0.9291186500000000   0.7643857700000000  0.2541738500000000  0.9291186500000000   0.4897880700000000  0.2356142300000000  0.9291186500000000   0.4310524400000000  0.8435452600000000  0.7624519900000000   0.1564547400000000  0.5875071900000000  0.7624519900000000   0.4124928100000000  0.5689475600000000  0.7624519900000000   0.5875071900000000  0.1564547400000000  0.7375480100000000   0.5689475600000000  0.4124928100000000  0.7375480100000000   0.8435452600000000  0.4310524400000000  0.7375480100000000   0.5689475600000000  0.1564547400000000  0.2375480100000000   0.8435452600000000  0.4124928100000000  0.2375480100000000   0.5875071900000000  0.4310524400000000  0.2375480100000000   0.4124928100000000  0.8435452600000000  0.2624519900000000   0.4310524400000000  0.5875071900000000  0.2624519900000000   0.1564547400000000  0.5689475600000000  0.2624519900000000   0.0977191100000000  0.1768786000000000  0.0957853200000000   0.8231214000000000  0.9208405200000001  0.0957853200000000   0.0791594800000000  0.9022808900000000  0.0957853200000000   0.2541738500000000  0.4897880700000000  0.0708813500000000   0.2356142300000000  0.7458261500000001  0.0708813500000000   0.5102119300000000  0.7643857700000000  0.0708813500000000   0.2356142300000000  0.4897880700000000  0.5708813500000001   0.5102119300000000  0.7458261500000001  0.5708813500000001   0.2541738500000000  0.7643857700000000  0.5708813500000001   0.0791594800000000  0.1768786000000000  0.5957853200000001   0.0977191100000000  0.9208405200000001  0.5957853200000001   0.8231214000000000  0.9022808900000000  0.5957853200000001   0.7643857700000000  0.5102119300000000  0.4291186500000000   0.4897880700000000  0.2541738500000000  0.4291186500000000   0.7458261500000001  0.2356142300000000  0.4291186500000000   0.9208405200000001  0.8231214000000000  0.4042146800000000   0.9022808900000000  0.0791594800000000  0.4042146800000000   0.1768786000000000  0.0977191100000000  0.4042146800000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.2683420900000000  0.2683420900000000  0.7500000000000000   0.0000000000000000  0.7316579100000000  0.7500000000000000   0.7316579100000000  0.0000000000000000  0.7500000000000000   0.0649912500000000  0.3983245800000000  0.9166666700000000   0.3333333300000000  0.9350087499999999  0.9166666700000000   0.6016754200000001  0.6666666700000000  0.9166666700000000   0.9350087499999999  0.6016754200000001  0.0833333300000000   0.6666666700000000  0.0649912500000000  0.0833333300000000   0.3983245800000000  0.3333333300000000  0.0833333300000000   0.7316579100000000  0.7316579100000000  0.2500000000000000   0.0000000000000000  0.2683420900000000  0.2500000000000000   0.2683420900000000  0.0000000000000000  0.2500000000000000   0.6016754200000001  0.9350087499999999  0.4166666700000000   0.3333333300000000  0.3983245800000000  0.4166666700000000   0.0649912500000000  0.6666666700000000  0.4166666700000000   0.3983245800000000  0.0649912500000000  0.5833333300000000   0.6666666700000000  0.6016754200000001  0.5833333300000000   0.9350087499999999  0.3333333300000000  0.5833333300000000vasp-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