# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd0f586c-b1ca-4140-a325-e9148430b9d6/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 BTe3(OF5)3 / P6_3/m (176) / materials id 561226](https://mdr.nims.go.jp/datasets/7a11d388-b9d1-460c-933f-49d135972c5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  30</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 B Te O F   1.0     9.3240615800000004    0.0000000500000000    0.0000000000000000    -4.6620308399999999    8.0748741699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3712058900000006 B Te O F   2   6   6  30Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6416305700000000  0.6439836200000000  0.7500000000000000   0.6439836200000000  0.0023530400000000  0.2500000000000000   0.9976469600000000  0.6416305700000000  0.2500000000000000   0.3560163800000000  0.9976469600000000  0.7500000000000000   0.3583694300000000  0.3560163800000000  0.2500000000000000   0.0023530400000000  0.3583694300000000  0.7500000000000000   0.5889266300000000  0.4256663600000000  0.2500000000000000   0.4110733700000000  0.5743336400000000  0.7500000000000000   0.1632602600000000  0.5889266300000000  0.7500000000000000   0.8367397400000001  0.4110733700000000  0.2500000000000000   0.4256663600000000  0.8367397400000001  0.7500000000000000   0.5743336400000000  0.1632602600000000  0.2500000000000000   0.1993205300000000  0.8872007300000000  0.8916878000000000   0.8872007300000000  0.6878801999999999  0.3916878000000000   0.1151359300000000  0.6009269100000000  0.1115903000000000   0.6009269100000000  0.4857910000000000  0.8884097000000000   0.3990730900000000  0.5142090000000000  0.1115903000000000   0.6878801999999999  0.8006794699999999  0.8916878000000000   0.1151359300000000  0.6009269100000000  0.3884097000000000   0.8392109200000000  0.1369546800000000  0.7500000000000000   0.6009269100000000  0.4857910000000000  0.6115903000000000   0.4857910000000000  0.8848640700000000  0.3884097000000000   0.1369546800000000  0.2977437400000000  0.2500000000000000   0.2977437400000000  0.1607890800000000  0.7500000000000000   0.5142090000000000  0.1151359300000000  0.6115903000000000   0.7022562600000000  0.8392109200000000  0.2500000000000000   0.3121198000000000  0.1993205300000000  0.3916878000000000   0.8006794699999999  0.1127992700000000  0.3916878000000000   0.8006794699999999  0.1127992700000000  0.1083122000000000   0.3121198000000000  0.1993205300000000  0.1083122000000000   0.1993205300000000  0.8872007300000000  0.6083122000000001   0.1127992700000000  0.3121198000000000  0.8916878000000000   0.1127992700000000  0.3121198000000000  0.6083122000000001   0.8630453200000000  0.7022562600000000  0.7500000000000000   0.4857910000000000  0.8848640700000000  0.1115903000000000   0.3990730900000000  0.5142090000000000  0.3884097000000000   0.1607890800000000  0.8630453200000000  0.2500000000000000   0.6878801999999999  0.8006794699999999  0.6083122000000001   0.8848640700000000  0.3990730900000000  0.8884097000000000   0.8848640700000000  0.3990730900000000  0.6115903000000000   0.5142090000000000  0.1151359300000000  0.8884097000000000   0.8872007300000000  0.6878801999999999  0.1083122000000000vasp-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     2 0.000 0.000 0.000