# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46009548-f992-4615-a2b3-92c1fcc409be/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 Nb2TlPS10 / Pc (7) / materials id 560847](https://mdr.nims.go.jp/datasets/8af49ca4-9f71-46d4-a9b8-39bdb21ac5c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Nb Tl P S   1.0     6.9240810000000002    0.0000000000000000   -0.0254445300000000     0.0000000000000000    7.3066290800000004    0.0000000000000000    -3.6768780799999998    0.0000000000000000   12.4820635200000005 Nb Tl P S   4   2   2  20Direct   0.6835072900000000  0.5573541200000001  0.8408274400000000   0.6835072900000000  0.4426458800000000  0.3408274400000000   0.6756006100000000  0.5650856100000000  0.1291315400000000   0.6756006100000000  0.4349143900000000  0.6291315399999999   0.2662111800000000  0.0106298500000000  0.3969027100000000   0.2662111800000000  0.9893701499999999  0.8969027100000000   0.8291879700000000  0.9101337800000000  0.0078139500000000   0.8291879700000000  0.0898662200000000  0.5078139500000001   0.6276134799999999  0.0905995600000000  0.5980905000000001   0.9420067900000000  0.3563850500000000  0.5262804599999999   0.6166754100000000  0.6673361900000000  0.4767913600000000   0.9560682300000000  0.6114771900000000  0.7506963200000000   0.4137218000000000  0.3711177800000000  0.1744392600000000   0.9381021200000000  0.3498197800000000  0.8021540000000000   0.9381021200000000  0.6501802200000000  0.3021540000000000   0.6864428899999999  0.9122073500000000  0.8457765400000000   0.0328866900000000  0.8941055500000000  0.5562715499999999   0.9420067900000000  0.6436149500000000  0.0262804600000000   0.4137218000000000  0.6288822199999999  0.6744392600000000   0.4176233700000000  0.5484835800000001  0.9449399700000000   0.6276134799999999  0.9094004400000000  0.0980905000000000   0.4141021200000000  0.3640381800000000  0.7192043299999999   0.4141021200000000  0.6359618200000000  0.2192043300000000   0.6166754100000000  0.3326638100000000  0.9767913600000000   0.9560682300000000  0.3885228100000000  0.2506963200000000   0.6864428899999999  0.0877926500000000  0.3457765400000000   0.4176233700000000  0.4515164200000000  0.4449399700000000   0.0328866900000000  0.1058944500000000  0.0562715500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000