# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4b888e3-8c77-411e-8b89-b51980dfd653/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 Zn2TeBr2O3 / Pccn (56) / materials id 558350](https://mdr.nims.go.jp/datasets/21cf12ec-e55a-4ee2-bf10-bdf99f065f8b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Zn Te Br O   1.0    10.5362781699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.9700876300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6440883499999996 Zn Te Br O  16   8  16  24Direct   0.2367837900000000  0.9760739500000000  0.3986648100000000   0.9924128400000000  0.3920754000000000  0.3404786100000000   0.4924128400000000  0.8920754000000000  0.6595213900000000   0.0075871600000000  0.6079246000000000  0.6595213900000000   0.7632162100000000  0.0239260500000000  0.6013351900000000   0.2632162100000000  0.5239260500000000  0.3986648100000000   0.5075871599999999  0.3920754000000000  0.8404786100000000   0.7367837900000000  0.4760739500000000  0.6013351900000000   0.9924128400000000  0.1079246000000000  0.8404786100000000   0.0075871600000000  0.8920754000000000  0.1595213900000000   0.5075871599999999  0.1079246000000000  0.3404786100000000   0.7632162100000000  0.4760739500000000  0.1013351900000000   0.2367837900000000  0.5239260500000000  0.8986648100000000   0.4924128400000000  0.6079246000000000  0.1595213900000000   0.7367837900000000  0.0239260500000000  0.1013351900000000   0.2632162100000000  0.9760739500000000  0.8986648100000000   0.9723342699999999  0.4044318000000000  0.7914640800000000   0.5276657300000001  0.4044318000000000  0.2914640800000000   0.4723342700000000  0.5955682000000000  0.7085359200000000   0.4723342700000000  0.9044318000000000  0.2085359200000000   0.9723342699999999  0.0955682000000000  0.2914640800000000   0.5276657300000001  0.0955682000000000  0.7914640800000000   0.0276657300000000  0.5955682000000000  0.2085359200000000   0.0276657300000000  0.9044318000000000  0.7085359200000000   0.4173133500000000  0.7135915100000000  0.3480593600000000   0.2920042700000000  0.3726378600000000  0.9408492100000000   0.5826866500000000  0.2135915100000000  0.1519406400000000   0.7079957299999999  0.8726378600000000  0.5591507900000000   0.9173133500000000  0.2864084900000000  0.1519406400000000   0.2920042700000000  0.1273621400000000  0.4408492100000000   0.7079957299999999  0.6273621400000000  0.0591507900000000   0.5826866500000000  0.2864084900000000  0.6519406400000001   0.2079957300000000  0.1273621400000000  0.9408492100000000   0.9173133500000000  0.2135915100000000  0.6519406400000001   0.0826866500000000  0.7864084900000000  0.3480593600000000   0.4173133500000000  0.7864084900000000  0.8480593600000000   0.2079957300000000  0.3726378600000000  0.4408492100000000   0.0826866500000000  0.7135915100000000  0.8480593600000000   0.7920042700000001  0.8726378600000000  0.0591507900000000   0.7920042700000001  0.6273621400000000  0.5591507900000000   0.8101406400000000  0.4452039200000000  0.8556908900000000   0.6898593600000000  0.4452039200000000  0.3556908900000000   0.1898593600000000  0.9452039200000000  0.6443091100000000   0.5577993000000000  0.4887816600000000  0.6928358900000000   0.9422007000000000  0.4887816600000000  0.1928358900000000   0.0896629100000000  0.5795052000000001  0.4397104600000000   0.5577993000000000  0.0112183400000000  0.1928358900000000   0.8101406400000000  0.0547960800000000  0.3556908900000000   0.9103370900000000  0.4204948000000000  0.5602895400000000   0.1898593600000000  0.5547960800000000  0.1443091100000000   0.9422007000000000  0.0112183400000000  0.6928358900000000   0.3101406400000000  0.5547960800000000  0.6443091100000000   0.0577993000000000  0.9887816600000000  0.3071641100000000   0.4103370900000000  0.5795052000000001  0.9397104600000000   0.5896629099999999  0.0795052000000000  0.5602895400000000   0.9103370900000000  0.0795052000000000  0.0602895400000000   0.0577993000000000  0.5112183400000000  0.8071641100000000   0.4422007000000000  0.5112183400000000  0.3071641100000000   0.5896629099999999  0.4204948000000000  0.0602895400000000   0.3101406400000000  0.9452039200000000  0.1443091100000000   0.6898593600000000  0.0547960800000000  0.8556908900000000   0.4422007000000000  0.9887816600000000  0.8071641100000000   0.4103370900000000  0.9204947999999999  0.4397104600000000   0.0896629100000000  0.9204947999999999  0.9397104600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000