# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5930b9a8-28a0-488d-a275-ac150c383596/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 Tl3CO3F / P2_1/m (11) / materials id 555013](https://mdr.nims.go.jp/datasets/683bd62e-7c16-4caa-bfde-5df0399a2d2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl C O F   1.0     7.4585093300000000    0.0000000000000000   -0.0024488200000000     0.0000000000000000    5.9380172699999996    0.0000000000000000    -3.7272852599999999    0.0000000000000000    6.4607237099999999 Tl C O F   6   2   6   2Direct   0.1621742400000000  0.7500000000000000  0.9130751400000000   0.4130199700000000  0.2500000000000000  0.2509303000000000   0.8378257600000000  0.2500000000000000  0.0869248600000000   0.5869800300000000  0.7500000000000000  0.7490696999999999   0.7510150200000000  0.7500000000000000  0.3378376300000000   0.2489849800000000  0.2500000000000000  0.6621623700000000   0.1667910400000000  0.7500000000000000  0.3333316100000000   0.8332089600000000  0.2500000000000000  0.6666683900000000   0.1871941900000000  0.7500000000000000  0.5168348800000000   0.3298975900000000  0.7500000000000000  0.3129218900000000   0.9832843999999999  0.7500000000000000  0.1702295900000000   0.8128058100000000  0.2500000000000000  0.4831651200000000   0.6701024099999999  0.2500000000000000  0.6870781100000001   0.0167156000000000  0.2500000000000000  0.8297704100000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     3     3 0.000 0.000 0.000