# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c170a08f-da6d-486d-94a7-3a29019928af/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 Re3S4Br / P2_1/c (14) / materials id 652046](https://mdr.nims.go.jp/datasets/abbfd410-65a3-45f2-9aea-387c8adcccdd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 = 336.295700     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 Re S Br   1.0     6.3381597599999999    0.0000000000000000    0.0691306000000000     0.0000000000000000   11.3738509800000003    0.0000000000000000    -4.5073372999999997    0.0000000000000000   10.1259111100000005 Re S Br  12  16   4Direct   0.6884348300000001  0.4765896500000000  0.4392155400000000   0.9646286300000000  0.5622076700000000  0.3395338300000000   0.9645674100000000  0.6489440600000000  0.5555550200000000   0.3115651700000000  0.5234103500000000  0.5607844600000000   0.3115651700000000  0.9765896500000000  0.0607844600000000   0.6884348300000001  0.0234103500000000  0.9392155400000000   0.0353713700000000  0.4377923300000000  0.6604661700000001   0.9646286300000000  0.9377923300000000  0.8395338300000000   0.0354325900000000  0.3510559400000000  0.4444449800000000   0.0353713700000000  0.0622076700000000  0.1604661700000000   0.0354325900000000  0.1489440600000000  0.9444449800000000   0.9645674100000000  0.8510559400000000  0.0555550200000000   0.3518378000000000  0.3299521600000000  0.6530842200000000   0.2720316100000000  0.4367196900000000  0.3444371300000000   0.2720316100000000  0.0632803100000000  0.8444371300000000   0.2227610900000000  0.7138700300000000  0.4613016300000000   0.7772389100000000  0.2138700300000000  0.0386983700000000   0.7126800400000000  0.1007550500000000  0.7457249000000000   0.2873199600000000  0.8992449500000000  0.2542751000000000   0.7772389100000000  0.2861299700000000  0.5386983700000000   0.7279683900000000  0.9367196900000000  0.1555628700000000   0.7279683900000000  0.5632803100000000  0.6555628700000000   0.2873199600000000  0.6007550500000001  0.7542751000000000   0.6481622000000000  0.6700478400000001  0.3469157800000000   0.6481622000000000  0.8299521599999999  0.8469157800000000   0.7126800400000000  0.3992449500000000  0.2457249000000000   0.3518378000000000  0.1700478400000000  0.1530842200000000   0.2227610900000000  0.7861299700000000  0.9613016300000000   0.1028914300000000  0.3649342600000000  0.8938168200000000   0.1028914300000000  0.1350657400000000  0.3938168200000000   0.8971085700000000  0.6350657399999999  0.1061831800000000   0.8971085700000000  0.8649342600000001  0.6061831799999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2     2 0.000 0.000 0.000