# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80f4165b-365c-418d-a0bd-d96ecc008acc/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 Nb2Tl3CuSe12 / P2_1/c (14) / materials id 570757](https://mdr.nims.go.jp/datasets/fcd6c65e-36d9-467b-99a7-3a2db51bff65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  24</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Nb Tl Cu Se   1.0     9.5061803400000002    0.0000000000000000    0.0504808000000000     0.0000000000000000   13.1996572800000003    0.0000000000000000    -7.9405413100000004    0.0000000000000000   14.7146291199999997 Nb Tl Cu Se   8  12   4  48Direct   0.5925800200000000  0.7782069899999999  0.9137016900000000   0.4074199800000000  0.2782069900000000  0.5862983100000000   0.4074199800000000  0.2217930100000000  0.0862983100000000   0.5925800200000000  0.7217930100000001  0.4137016900000000   0.7841511400000000  0.2742443100000000  0.2810553500000000   0.2158488600000000  0.7742443100000000  0.2189446500000000   0.2158488600000000  0.7257556900000000  0.7189446500000001   0.7841511400000000  0.2257556900000000  0.7810553500000000   0.1034239200000000  0.4085659700000000  0.2356159200000000   0.7596396500000000  0.4247846000000000  0.4999284100000000   0.3329101000000000  0.3788459000000000  0.8594877100000000   0.2403603500000000  0.9247846000000000  0.0000715900000000   0.1034239200000000  0.0914340300000000  0.7356159200000000   0.2403603500000000  0.5752154000000000  0.5000715900000000   0.6670899000000000  0.8788459000000000  0.6405122900000000   0.8965760800000000  0.9085659699999999  0.2643840800000000   0.8965760800000000  0.5914340300000001  0.7643840800000000   0.3329101000000000  0.1211541000000000  0.3594877100000000   0.7596396500000000  0.0752154000000000  0.9999284100000000   0.6670899000000000  0.6211541000000000  0.1405122900000000   0.8936482400000000  0.8109472200000000  0.0713053000000000   0.8936482400000000  0.6890527799999999  0.5713053000000000   0.1063517600000000  0.3109472200000000  0.4286947000000000   0.1063517600000000  0.1890527800000000  0.9286947000000000   0.6409485699999999  0.3988045000000000  0.6797304300000000   0.3590514300000000  0.6011955000000000  0.3202695700000000   0.6106853800000001  0.5657009300000000  0.3249177600000000   0.3289228700000000  0.7801563000000000  0.6144717000000000   0.3893146200000000  0.0657009300000000  0.1750822400000000   0.0646175100000000  0.7036975900000000  0.3007295700000000   0.9167589600000000  0.0620067600000000  0.8441210900000000   0.9991898000000000  0.8923946300000000  0.4815865100000000   0.4980477300000000  0.6778983900000000  0.7452352200000000   0.9990283200000000  0.3604402500000000  0.8700245900000000   0.3916502600000000  0.0847057300000000  0.5656085600000000   0.0008102000000000  0.1076053700000000  0.5184134899999999   0.0832410400000000  0.5620067600000000  0.6558789100000000   0.3916502600000000  0.4152942700000000  0.0656085600000000   0.9167589600000000  0.4379932400000000  0.3441210900000000   0.8735435700000000  0.7714531200000000  0.9246431400000000   0.9991898000000000  0.6076053699999999  0.9815865100000000   0.3893146200000000  0.4342990700000000  0.6750822400000001   0.6506876699999999  0.1621020400000000  0.6071701100000000   0.6710771300000000  0.2801563000000000  0.8855283000000000   0.9990283200000000  0.1395597500000000  0.3700245900000000   0.3597226500000000  0.1550797800000000  0.9378445700000000   0.3597226500000000  0.3449202200000000  0.4378445700000000   0.6402773500000001  0.6550797800000000  0.5621554300000000   0.6083497400000000  0.9152942700000000  0.4343914400000000   0.4980477300000000  0.8221016100000000  0.2452352200000000   0.0832410400000000  0.9379932400000000  0.1558789100000000   0.3590514300000000  0.8988045000000000  0.8202695700000000   0.0009716800000000  0.8604402500000000  0.6299754100000000   0.6506876699999999  0.3378979600000000  0.1071701100000000   0.5019522700000000  0.3221016100000000  0.2547647800000000   0.8735435700000000  0.7285468800000000  0.4246431400000000   0.6710771300000000  0.2198437000000000  0.3855283000000000   0.1264564300000000  0.2285468800000000  0.0753568600000000   0.0008102000000000  0.3923946300000000  0.0184134900000000   0.5019522700000000  0.1778983900000000  0.7547647800000000   0.3289228700000000  0.7198437000000000  0.1144717000000000   0.0646175100000000  0.7963024100000000  0.8007295700000000   0.6409485699999999  0.1011955000000000  0.1797304300000000   0.0009716800000000  0.6395597500000000  0.1299754100000000   0.6106853800000001  0.9342990700000000  0.8249177599999999   0.1264564300000000  0.2714531200000000  0.5753568600000001   0.3493123300000000  0.8378979600000001  0.3928298900000000   0.9353824900000000  0.2963024100000000  0.6992704300000000   0.6402773500000001  0.8449202200000000  0.0621554300000000   0.3493123300000000  0.6621020399999999  0.8928298900000000   0.6083497400000000  0.5847057300000000  0.9343914400000000   0.9353824900000000  0.2036975900000000  0.1992704300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     1 0.000 0.000 0.000