# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f8ab5f3-9275-4605-867c-f18db0289768/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 TlCd(NO2)3 / R3 (146) / materials id 11018](https://mdr.nims.go.jp/datasets/8498dd2d-8ccf-40ce-a9bc-2cadf00d027e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 N O Cd Tl   1.0     7.6052719499999997    0.0000000100000000    0.0000000000000000    -3.8026359799999998    6.5863586900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1344892899999994 N O Cd Tl   9  18   3   3Direct   0.1635046300000000  0.8866005600000000  0.7232408600000000   0.1133994400000000  0.2769040600000000  0.7232408600000000   0.7230959400000000  0.8364953700000000  0.7232408600000000   0.8301712900000000  0.2199339000000000  0.0565742000000000   0.7800661000000000  0.6102373999999999  0.0565742000000000   0.3897626000000000  0.1698287100000000  0.0565742000000000   0.4968379600000000  0.5532672300000000  0.3899075300000000   0.4467327700000000  0.9435707300000000  0.3899075300000000   0.0564292700000000  0.5031620400000000  0.3899075300000000   0.2207514500000000  0.2876300700000000  0.6158236300000000   0.0668786300000000  0.7792485500000000  0.6158236300000000   0.9006657600000000  0.3334324800000000  0.4151706700000000   0.4327667200000000  0.0993342400000000  0.4151706700000000   0.6665675200000001  0.5672332800000000  0.4151706700000000   0.7123699299999999  0.9331213700000001  0.6158236300000000   0.8874181100000000  0.6209633999999999  0.9491569700000000   0.7335453000000001  0.1125818900000000  0.9491569700000000   0.5673324200000001  0.6667658100000000  0.7485040000000001   0.0994333800000000  0.4326675800000000  0.7485040000000001   0.3332341900000000  0.9005666200000000  0.7485040000000001   0.3790366000000000  0.2664547000000000  0.9491569700000000   0.5540847799999999  0.9542967400000000  0.2824903000000000   0.4002119700000000  0.4459152200000000  0.2824903000000000   0.2339990900000000  0.0000991400000000  0.0818373300000000   0.7661000500000000  0.7660009100000000  0.0818373300000000   0.9999008600000000  0.2338999500000000  0.0818373300000000   0.0457032600000000  0.5997880300000000  0.2824903000000000   0.0000000000000000  0.0000000000000000  0.8989224200000000   0.6666666700000000  0.3333333300000000  0.2322557500000000   0.3333333300000000  0.6666666700000000  0.5655890900000000   0.0000000000000000  0.0000000000000000  0.3830388100000000   0.6666666700000000  0.3333333300000000  0.7163721500000000   0.3333333300000000  0.6666666700000000  0.0497054800000000vasp-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     2 0.000 0.000 0.000