# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac9159ff-a192-4c81-bafe-0cae41a0dcca/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 Re6Te7Se8 / Pbca (61) / materials id 667286](https://mdr.nims.go.jp/datasets/612f7fc7-a973-4f04-8b4e-5e05b81e9cda)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  28</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 294.080800     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 Te Se   1.0    12.6006152799999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0386083700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6465335000000003 Re Te Se  24  28  32Direct   0.5096481400000000  0.4489836800000000  0.8643475000000000   0.9903518600000000  0.9489836800000000  0.8643475000000000   0.4397358600000000  0.3869412000000000  0.0478210900000000   0.1341829900000000  0.4522915400000000  0.4689197400000000   0.9903518600000000  0.5510163200000000  0.3643475000000000   0.4903518600000000  0.5510163200000000  0.1356525000000000   0.5096481400000000  0.0510163200000000  0.3643475000000000   0.8658170100000000  0.5477084600000000  0.5310802600000000   0.4903518600000000  0.9489836800000000  0.6356525000000000   0.3658170100000000  0.5477084600000000  0.9689197400000000   0.0096481400000000  0.4489836800000000  0.6356525000000000   0.0602641400000000  0.6130588000000000  0.5478210900000000   0.1341829900000000  0.0477084600000000  0.9689197400000000   0.9397358600000000  0.1130588000000000  0.9521789100000000   0.5602641400000000  0.8869412000000000  0.4521789100000000   0.9397358600000000  0.3869412000000000  0.4521789100000000   0.0602641400000000  0.8869412000000000  0.0478210900000000   0.0096481400000000  0.0510163200000000  0.1356525000000000   0.3658170100000000  0.9522915400000000  0.4689197400000000   0.6341829900000000  0.4522915400000000  0.0310802600000000   0.5602641400000000  0.6130588000000000  0.9521789100000000   0.6341829900000000  0.0477084600000000  0.5310802600000000   0.4397358600000000  0.1130588000000000  0.5478210900000000   0.8658170100000000  0.9522915400000000  0.0310802600000000   0.6740985700000000  0.6234469100000000  0.5822467499999999   0.1740985700000000  0.8765530900000000  0.4177532500000000   0.5486205199999998  0.3672920400000000  0.6746784000000000   0.9513794800000001  0.8672920399999999  0.6746784000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6447928199999999  0.7801156900000000  0.8853107700000000   0.6740985700000000  0.8765530900000000  0.0822467500000000   0.3552071800000000  0.2801156900000000  0.6146892300000000   0.6447928199999999  0.7198843100000001  0.3853107700000000   0.4513794800000000  0.8672920399999999  0.8253216000000000   0.8259014300000000  0.3765530900000000  0.0822467500000000   0.8259014300000000  0.1234469100000000  0.5822467499999999   0.4513794800000000  0.6327079600000001  0.3253216000000000   0.8552071800000001  0.2198843100000000  0.3853107700000000   0.0486205200000000  0.3672920400000000  0.8253216000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1447928200000000  0.7198843100000001  0.1146892300000000   0.3259014300000000  0.3765530900000000  0.4177532500000000   0.3259014300000000  0.1234469100000000  0.9177532500000000   0.0486205200000000  0.1327079600000000  0.3253216000000000   0.9513794800000001  0.6327079600000001  0.1746784000000000   0.1447928200000000  0.7801156900000000  0.6146892300000000   0.8552071800000001  0.2801156900000000  0.8853107700000000   0.1740985700000000  0.6234469100000000  0.9177532500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3552071800000000  0.2198843100000000  0.1146892300000000   0.5486205199999998  0.1327079600000000  0.1746784000000000   0.3224508200000000  0.1110652300000000  0.3859917700000000   0.4202656100000000  0.7031499999999999  0.0537694800000000   0.1775491800000000  0.8889347700000000  0.8859917700000000   0.5797343900000000  0.2968500000000000  0.9462305200000000   0.8224508200000000  0.1110652300000000  0.1140082300000000   0.4392845500000000  0.6037891600000000  0.7931560300000000   0.3224508200000000  0.3889347700000000  0.8859917700000000   0.6968875100000000  0.5150586400000000  0.8536231000000000   0.3031124900000000  0.4849413600000000  0.1463769000000000   0.1968875100000000  0.9849413600000000  0.1463769000000000   0.0607154500000000  0.3962108400000000  0.2931560300000000   0.0797343900000000  0.2031500000000000  0.0537694800000000   0.6775491800000000  0.8889347700000000  0.6140082300000000   0.9392845500000000  0.6037891600000000  0.7068439700000000   0.0607154500000000  0.1037891600000000  0.7931560300000000   0.9202656100000000  0.7968500000000001  0.9462305200000000   0.5607154500000000  0.3962108400000000  0.2068439700000000   0.6775491800000000  0.6110652300000000  0.1140082300000000   0.9392845500000000  0.8962108400000000  0.2068439700000000   0.6968875100000000  0.9849413600000000  0.3536231000000000   0.8031124900000000  0.0150586400000000  0.8536231000000000   0.8031124900000000  0.4849413600000000  0.3536231000000000   0.9202656100000000  0.7031499999999999  0.4462305200000000   0.3031124900000000  0.0150586400000000  0.6463768999999999   0.8224508200000000  0.3889347700000000  0.6140082300000000   0.0797343900000000  0.2968500000000000  0.5537694799999999   0.4392845500000000  0.8962108400000000  0.2931560300000000   0.1968875100000000  0.5150586400000000  0.6463768999999999   0.5607154500000000  0.1037891600000000  0.7068439700000000   0.4202656100000000  0.7968500000000001  0.5537694799999999   0.1775491800000000  0.6110652300000000  0.3859917700000000   0.5797343900000000  0.2031500000000000  0.4462305200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 294.080800     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