# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d032be3-8d00-4f57-80e6-26346e110cf2/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 KTe3O6F / R-3 (148) / materials id 554818](https://mdr.nims.go.jp/datasets/0aa088c3-12fd-470d-9926-8902c77fb1db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  18</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 K Te O F   1.0     9.4802197499999998    0.0000000100000000    0.0000000000000000    -4.7401098800000003    8.2101111299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8145050000000005 K Te O F   6  18  36   6Direct   0.3333333300000000  0.6666666700000000  0.8181688300000001   0.3333333300000000  0.6666666700000000  0.5151645100000000   0.0000000000000000  0.0000000000000000  0.1515021600000000   0.0000000000000000  0.0000000000000000  0.8484978400000001   0.6666666700000000  0.3333333300000000  0.4848354900000000   0.6666666700000000  0.3333333300000000  0.1818311700000000   0.5799487600000000  0.9309151600000000  0.2943508800000000   0.5975818300000000  0.6842997500000000  0.0389824500000000   0.3157002500000000  0.9132820900000000  0.0389824500000000   0.0690848400000000  0.6490335800000000  0.2943508800000000   0.3509664200000000  0.4200512400000000  0.2943508800000000   0.0867179100000000  0.4024181700000000  0.0389824500000000   0.2466154300000000  0.2642484900000000  0.6276842100000000   0.2642484900000000  0.0176330900000000  0.3723157900000000   0.9823669100000000  0.2466154300000000  0.3723157900000000   0.7357515100000001  0.9823669100000000  0.6276842100000000   0.0176330900000000  0.7533845700000000  0.6276842100000000   0.7533845700000000  0.7357515100000001  0.3723157900000000   0.9132820900000000  0.5975818300000000  0.9610175500000000   0.9309151600000000  0.3509664200000000  0.7056491200000000   0.6490335800000000  0.5799487600000000  0.7056491200000000   0.4024181700000000  0.3157002500000000  0.9610175500000000   0.6842997500000000  0.0867179100000000  0.9610175500000000   0.4200512400000000  0.0690848400000000  0.7056491200000000   0.2010163500000000  0.9029434300000000  0.2508342600000000   0.7019270700000000  0.7989836500000000  0.2508342600000000   0.5696101000000000  0.0352604000000000  0.0824990700000000   0.0970565700000000  0.2980729300000000  0.2508342600000000   0.1076198300000000  0.8088901700000000  0.9536084100000000   0.7012703499999999  0.8923801700000000  0.9536084100000000   0.1911098300000000  0.2987296500000000  0.9536084100000000   0.4656503200000000  0.4303899000000000  0.0824990700000000   0.5590468399999999  0.5244431700000001  0.3797249300000000   0.4755568300000000  0.0346036800000000  0.3797249300000000   0.9653963200000000  0.4409531600000000  0.3797249300000000   0.9647396000000000  0.5343496800000000  0.0824990700000000   0.8676830200000000  0.2362767600000000  0.5841675900000001   0.3685937400000000  0.1323169800000000  0.5841675900000001   0.2362767600000000  0.3685937400000000  0.4158324100000000   0.7637232400000000  0.6314062600000000  0.5841675900000001   0.7742864899999999  0.1422235000000000  0.2869417400000000   0.3679370200000000  0.2257135100000000  0.2869417400000000   0.8577764999999999  0.6320629799999999  0.2869417400000000   0.1323169800000000  0.7637232400000000  0.4158324100000000   0.2257135100000000  0.8577764999999999  0.7130582599999999   0.1422235000000000  0.3679370200000000  0.7130582599999999   0.6320629799999999  0.7742864899999999  0.7130582599999999   0.6314062600000000  0.8676830200000000  0.4158324100000000   0.5343496800000000  0.5696101000000000  0.9175009300000000   0.0352604000000000  0.4656503200000000  0.9175009300000000   0.9029434300000000  0.7019270700000000  0.7491657400000000   0.4303899000000000  0.9647396000000000  0.9175009300000000   0.4409531600000000  0.4755568300000000  0.6202750699999999   0.0346036800000000  0.5590468399999999  0.6202750699999999   0.5244431700000001  0.9653963200000000  0.6202750699999999   0.7989836500000000  0.0970565700000000  0.7491657400000000   0.8923801700000000  0.1911098300000000  0.0463915900000000   0.8088901700000000  0.7012703499999999  0.0463915900000000   0.2987296500000000  0.1076198300000000  0.0463915900000000   0.2980729300000000  0.2010163500000000  0.7491657400000000   0.3333333300000000  0.6666666700000000  0.3181735800000000   0.3333333300000000  0.6666666700000000  0.0151597500000000   0.0000000000000000  0.0000000000000000  0.6515069200000000   0.0000000000000000  0.0000000000000000  0.3484930800000000   0.6666666700000000  0.3333333300000000  0.9848402500000000   0.6666666700000000  0.3333333300000000  0.6818264199999999vasp-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     2     1 0.000 0.000 0.000