# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5302e66d-8428-4281-b50f-1a0753480d2a/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 LiTlPHO3 / C2 (5) / materials id 772968](https://mdr.nims.go.jp/datasets/b6d88657-77dc-4820-8055-81a069469ac8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 = 648.744200     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 = 648.744200     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 Li Tl P H O   1.0    14.1889580399999993    0.0000000000000000    0.0350247600000000     0.0000000000000000    5.0428339199999996    0.0000000000000000    -0.0361166000000000    0.0000000000000000    5.3476929699999998 Li Tl P H O   4   4   4   4  12Direct   0.7476525700000001  0.5505158400000000  0.8164461100000000   0.7523474300000000  0.0505158400000000  0.1835538900000000   0.2476525700000000  0.0505158400000000  0.8164461100000000   0.2523474300000000  0.5505158400000000  0.1835538900000000   0.5905166399999999  0.5181113100000000  0.2511247900000000   0.9094833600000000  0.0181113100000000  0.7488752100000000   0.0905166400000000  0.0181113100000000  0.2511247900000000   0.4094833600000000  0.5181113100000000  0.7488752100000000   0.8579029300000001  0.5582194700000001  0.3124477400000000   0.6420970699999999  0.0582194700000000  0.6875522600000000   0.3579029300000000  0.0582194700000000  0.3124477400000000   0.1420970700000000  0.5582194700000001  0.6875522600000000   0.9439951500000000  0.4433556500000000  0.2270767300000000   0.5560048500000000  0.9433556500000000  0.7729232699999999   0.4439951500000000  0.9433556500000000  0.2270767300000000   0.0560048500000000  0.4433556500000000  0.7729232699999999   0.7794050800000000  0.4296394900000000  0.1535157700000000   0.8508825100000000  0.4910621700000000  0.5918462799999999   0.8661072200000000  0.8585950800000000  0.2685676200000000   0.6338927800000000  0.3585950800000000  0.7314323800000000   0.6491174900000001  0.9910621700000000  0.4081537200000000   0.7205949200000000  0.9296394900000000  0.8464842299999999   0.2794050800000000  0.9296394900000000  0.1535157700000000   0.3508825100000000  0.9910621700000000  0.5918462799999999   0.3661072200000000  0.3585950800000000  0.2685676200000000   0.1338927800000000  0.8585950800000000  0.7314323800000000   0.1491174900000000  0.4910621700000000  0.4081537200000000   0.2205949200000000  0.4296394900000000  0.8464842299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     4     4 0.000 0.000 0.000