# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2fdb9bd1-0c00-48b4-8639-6ab78e1f339d/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 Ba2Tl(HO)7 / C2/c (15) / materials id 757586](https://mdr.nims.go.jp/datasets/8db49f6b-4d79-4d68-8d76-67166c2db8d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  56</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ba Tl H O   1.0    11.7732785700000004    0.0000000000000000    0.0362807800000000     0.0000000000000000    6.5303512699999997    0.0000000000000000    -1.5425545400000000    0.0000000000000000   10.2847935699999997 Ba Tl H O   8   4  28  28Direct   0.3804162200000000  0.8122160600000000  0.3708989700000000   0.3804162200000000  0.1877839400000000  0.8708989700000001   0.1195837800000000  0.3122160600000000  0.1291010300000000   0.1195837800000000  0.6877839400000000  0.6291010299999999   0.8804162200000000  0.3122160600000000  0.3708989700000000   0.8804162200000000  0.6877839400000000  0.8708989700000001   0.6195837799999999  0.8122160600000000  0.1291010300000000   0.6195837799999999  0.1877839400000000  0.6291010299999999   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.3968852400000000  0.4869724700000000  0.1195050800000000   0.3658368900000000  0.0590792400000000  0.1525747900000000   0.3631783000000000  0.3243635300000000  0.2931229700000000   0.3968852400000000  0.5130275300000000  0.6195050799999999   0.3658368900000000  0.9409207600000000  0.6525747900000001   0.3631783000000000  0.6756364699999999  0.7931229700000000   0.1368217000000000  0.8243635300000001  0.2068770300000000   0.1341631100000000  0.5590792400000000  0.3474252100000000   0.1031147600000000  0.9869724700000000  0.3804949200000000   0.1368217000000000  0.1756364700000000  0.7068770300000000   0.1341631100000000  0.4409207600000000  0.8474252100000000   0.1031147600000000  0.0130275300000000  0.8804949200000000   0.5000000000000000  0.3506821100000000  0.2500000000000000   0.0000000000000000  0.1493178900000000  0.7500000000000000   0.8968852400000000  0.9869724700000000  0.1195050800000000   0.8658368900000000  0.5590792400000000  0.1525747900000000   0.8631783000000000  0.8243635300000001  0.2931229700000000   0.8968852400000000  0.0130275300000000  0.6195050799999999   0.8658368900000000  0.4409207600000000  0.6525747900000001   0.8631783000000000  0.1756364700000000  0.7931229700000000   0.6368217000000000  0.3243635300000000  0.2068770300000000   0.6341631100000000  0.0590792400000000  0.3474252100000000   0.6031147600000000  0.4869724700000000  0.3804949200000000   0.6368217000000000  0.6756364699999999  0.7068770300000000   0.6341631100000000  0.9409207600000000  0.8474252100000000   0.6031147600000000  0.5130275300000000  0.8804949200000000   0.0000000000000000  0.8506821099999999  0.2500000000000000   0.5000000000000000  0.6493178900000001  0.7500000000000000   0.4018459900000000  0.9520099300000000  0.1039784700000000   0.3342282900000000  0.4583999900000000  0.0443833500000000   0.4018459900000000  0.0479900700000000  0.6039784699999999   0.3132764000000000  0.2045283300000000  0.2985113500000000   0.3342282900000000  0.5416000100000000  0.5443833499999999   0.3132764000000000  0.7954716700000000  0.7985113500000001   0.1867236000000000  0.7045283300000000  0.2014886500000000   0.1657717100000000  0.9583999900000000  0.4556166500000000   0.1867236000000000  0.2954716700000000  0.7014886499999999   0.0981540100000000  0.4520099300000000  0.3960215300000000   0.1657717100000000  0.0416000100000000  0.9556166500000000   0.0981540100000000  0.5479900700000000  0.8960215300000000   0.5000000000000000  0.5007187700000000  0.2500000000000000   0.5000000000000000  0.4992812300000000  0.7500000000000000   0.9018459900000000  0.4520099300000000  0.1039784700000000   0.8342282900000000  0.9583999900000000  0.0443833500000000   0.9018459900000000  0.5479900700000000  0.6039784699999999   0.8132764000000000  0.7045283300000000  0.2985113500000000   0.8342282900000000  0.0416000100000000  0.5443833499999999   0.8132764000000000  0.2954716700000000  0.7985113500000001   0.6867236000000000  0.2045283300000000  0.2014886500000000   0.6657717100000000  0.4583999900000000  0.4556166500000000   0.6867236000000000  0.7954716700000000  0.7014886499999999   0.5981540100000000  0.9520099300000000  0.3960215300000000   0.6657717100000000  0.5416000100000000  0.9556166500000000   0.5981540100000000  0.0479900700000000  0.8960215300000000   0.0000000000000000  0.0007187700000000  0.2500000000000000   0.0000000000000000  0.9992812300000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000