# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4b7d4de-37c9-4ca8-890e-413f2a6ee4f3/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 Nb3TeCl7 / P-3m1 (164) / materials id 28938](https://mdr.nims.go.jp/datasets/f1171505-83e9-4a36-b298-f0faf416fbf7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Nb Te   1.0     6.8636185899999997    0.0000000000000000    0.0000000000000000    -3.4318092899999999    5.9440680600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0183032700000005 Cl Nb Te  14   6   2Direct   0.6680303800000000  0.8340151900000000  0.3424273200000000   0.1659848100000000  0.8340151900000000  0.3424273200000000   0.1659848100000000  0.3319696200000000  0.3424273200000000   0.8340151900000000  0.6680303800000000  0.6575726800000000   0.8340151900000000  0.1659848100000000  0.6575726800000000   0.3319696200000000  0.1659848100000000  0.6575726800000000   0.3356940300000000  0.1678470000000000  0.1235707100000000   0.8321530000000000  0.1678470000000000  0.1235707100000000   0.6666666700000000  0.3333333300000000  0.8595935800000000   0.3333333300000000  0.6666666700000000  0.1404064200000000   0.6643059700000000  0.8321530000000000  0.8764292900000000   0.1678470000000000  0.8321530000000000  0.8764292900000000   0.1678470000000000  0.3356940300000000  0.8764292900000000   0.8321530000000000  0.6643059700000000  0.1235707100000000   0.0522008400000000  0.5261004300000001  0.7555769400000000   0.4738995700000000  0.5261004300000001  0.7555769400000000   0.9477991600000000  0.4738995700000000  0.2444230600000000   0.5261004300000001  0.4738995700000000  0.2444230600000000   0.5261004300000001  0.0522008400000000  0.2444230600000000   0.4738995700000000  0.9477991600000000  0.7555769400000000   0.3333333300000000  0.6666666700000000  0.5919427400000000   0.6666666700000000  0.3333333300000000  0.4080572600000000vasp-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     3     3     1 0.000 0.000 0.000