# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cd4aad0-c186-494d-b4db-c603474477b7/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 CsCd(NO2)3 / R3 (146) / materials id 6628](https://mdr.nims.go.jp/datasets/bc180139-bc5b-4f84-a3b3-985908d6a885)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 N O Cd Cs   1.0     7.7133068600000003    0.0000000100000000    0.0000000000000000    -3.8566534600000000    6.6799196800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3667218699999992 N O Cd Cs   9  18   3   3Direct   0.1538527000000000  0.8763016000000000  0.8060503100000000   0.1236984000000000  0.2775511000000000  0.8060503100000000   0.7224489000000001  0.8461472999999999  0.8060503100000000   0.8205193600000000  0.2096349300000000  0.1393836500000000   0.7903650700000000  0.6108844300000000  0.1393836500000000   0.3891155700000000  0.1794806400000000  0.1393836500000000   0.4871860300000000  0.5429682700000000  0.4727169800000000   0.4570317300000000  0.9442177600000000  0.4727169800000000   0.0557822400000000  0.5128139700000001  0.4727169800000000   0.2295200500000000  0.2835909400000000  0.7033458900000000   0.0540708900000000  0.7704799500000000  0.7033458900000000   0.9018199000000000  0.3435052900000000  0.4923261500000000   0.4416853900000000  0.0981801000000000  0.4923261500000000   0.6564947100000000  0.5583146100000000  0.4923261500000000   0.7164090599999999  0.9459291100000000  0.7033458900000000   0.8961867200000000  0.6169242800000000  0.0366792300000000   0.7207375600000000  0.1038132800000000  0.0366792300000000   0.5684865700000000  0.6768386200000001  0.8256594800000000   0.1083520500000000  0.4315134300000000  0.8256594800000000   0.3231613800000000  0.8916479500000000  0.8256594800000000   0.3830757200000000  0.2792624400000000  0.0366792300000000   0.5628533800000000  0.9502576100000000  0.3700125600000000   0.3874042300000000  0.4371466200000000  0.3700125600000000   0.2351532400000000  0.0101719600000000  0.1589928100000000   0.7750187200000000  0.7648467600000000  0.1589928100000000   0.9898280400000000  0.2249812800000000  0.1589928100000000   0.0497423900000000  0.6125957700000000  0.3700125600000000   0.0000000000000000  0.0000000000000000  0.9796668500000000   0.6666666700000000  0.3333333300000000  0.3130001800000000   0.3333333300000000  0.6666666700000000  0.6463335200000000   0.0000000000000000  0.0000000000000000  0.4446327100000000   0.6666666700000000  0.3333333300000000  0.7779660400000000   0.3333333300000000  0.6666666700000000  0.1112993700000000vasp-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