# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a3e96af-3769-426e-a11a-960211d25af7/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 Te6Cl2O11 / Cmcm (63) / materials id 27808](https://mdr.nims.go.jp/datasets/ee481f0a-e33f-4e91-b544-250ea941eb98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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 = 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 O Cl Te   1.0    11.5534595800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8019718400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2508479700000006 O Cl Te  44   8  24Direct   0.5000000000000000  0.0841659200000000  0.8866074400000000   0.0000000000000000  0.4158340800000000  0.3866074400000000   0.0000000000000000  0.4158340800000000  0.1133925600000000   0.5000000000000000  0.0841659200000000  0.6133925600000000   0.1549190100000000  0.3333963100000000  0.9615683800000000   0.3450809900000000  0.1666036900000000  0.4615683800000000   0.3450809900000000  0.1666036900000000  0.0384316200000000   0.1549190100000000  0.3333963100000000  0.5384316200000000   0.8450809900000000  0.3333963100000000  0.9615683800000000   0.6549190100000000  0.1666036900000000  0.4615683800000000   0.6549190100000000  0.1666036900000000  0.0384316200000000   0.8450809900000000  0.3333963100000000  0.5384316200000000   0.8761964500000000  0.9330369400000000  0.9061435900000000   0.6238035500000000  0.5669630600000000  0.4061435900000000   0.6238035500000000  0.5669630600000000  0.0938564100000000   0.8761964500000000  0.9330369400000000  0.5938564100000000   0.0000000000000000  0.0570331600000000  0.2500000000000000   0.5000000000000000  0.4429668400000000  0.7500000000000000   0.6238035500000000  0.4330369400000000  0.5938564100000000   0.8761964500000000  0.0669630600000000  0.0938564100000000   0.8761964500000000  0.0669630600000000  0.4061435900000000   0.6238035500000000  0.4330369400000000  0.9061435900000000   0.0000000000000000  0.5841659200000000  0.8866074400000000   0.5000000000000000  0.9158340800000000  0.3866074400000000   0.5000000000000000  0.9158340800000000  0.1133925600000000   0.0000000000000000  0.5841659200000000  0.6133925600000000   0.6549190100000000  0.8333963100000000  0.9615683800000000   0.8450809900000000  0.6666036900000001  0.4615683800000000   0.8450809900000000  0.6666036900000001  0.0384316200000000   0.6549190100000000  0.8333963100000000  0.5384316200000000   0.3450809900000000  0.8333963100000000  0.9615683800000000   0.1549190100000000  0.6666036900000001  0.4615683800000000   0.1549190100000000  0.6666036900000001  0.0384316200000000   0.3450809900000000  0.8333963100000000  0.5384316200000000   0.3761964500000000  0.4330369400000000  0.9061435900000000   0.1238035500000000  0.0669630600000000  0.4061435900000000   0.1238035500000000  0.0669630600000000  0.0938564100000000   0.3761964500000000  0.4330369400000000  0.5938564100000000   0.5000000000000000  0.5570331600000000  0.2500000000000000   0.0000000000000000  0.9429668400000000  0.7500000000000000   0.1238035500000000  0.9330369400000000  0.5938564100000000   0.3761964500000000  0.5669630600000000  0.0938564100000000   0.3761964500000000  0.5669630600000000  0.4061435900000000   0.1238035500000000  0.9330369400000000  0.9061435900000000   0.1646514000000000  0.3081315800000000  0.7500000000000000   0.3353486000000000  0.1918684200000000  0.2500000000000000   0.8353486000000000  0.3081315800000000  0.7500000000000000   0.6646514000000000  0.1918684200000000  0.2500000000000000   0.6646514000000000  0.8081315800000000  0.7500000000000000   0.8353486000000000  0.6918684200000000  0.2500000000000000   0.3353486000000000  0.8081315800000000  0.7500000000000000   0.1646514000000000  0.6918684200000000  0.2500000000000000   0.6617670200000000  0.1392523700000000  0.9121530300000000   0.8382329800000000  0.3607476300000000  0.4121530300000000   0.8382329800000000  0.3607476300000000  0.0878469700000000   0.6617670200000000  0.1392523700000000  0.5878469700000000   0.8382329800000000  0.6392523700000000  0.9121530300000000   0.6617670200000000  0.8607476300000000  0.4121530300000000   0.6617670200000000  0.8607476300000000  0.0878469700000000   0.8382329800000000  0.6392523700000000  0.5878469700000000   0.0000000000000000  0.0923202300000000  0.8602564699999999   0.5000000000000000  0.4076797700000000  0.3602564700000000   0.5000000000000000  0.4076797700000000  0.1397435300000000   0.0000000000000000  0.0923202300000000  0.6397435300000001   0.1617670200000000  0.6392523700000000  0.9121530300000000   0.3382329800000000  0.8607476300000000  0.4121530300000000   0.3382329800000000  0.8607476300000000  0.0878469700000000   0.1617670200000000  0.6392523700000000  0.5878469700000000   0.3382329800000000  0.1392523700000000  0.9121530300000000   0.1617670200000000  0.3607476300000000  0.4121530300000000   0.1617670200000000  0.3607476300000000  0.0878469700000000   0.3382329800000000  0.1392523700000000  0.5878469700000000   0.5000000000000000  0.5923202300000000  0.8602564699999999   0.0000000000000000  0.9076797700000000  0.3602564700000000   0.0000000000000000  0.9076797700000000  0.1397435300000000   0.5000000000000000  0.5923202300000000  0.6397435300000001vasp-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     3     1 0.000 0.000 0.000