# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5385102-2b8f-49b7-a783-d06896be943b/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 Cs4PbO4 / P2_1/c (14) / materials id 542099](https://mdr.nims.go.jp/datasets/9b5d18c8-c4cb-4f28-a21e-0bbb247aebd8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  64</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 = 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 Pb Cs O   1.0    11.7303712999999998    0.0000000000000000   -0.0037695400000000     0.0000000000000000    7.3791040099999998    0.0000000000000000    -4.1886120499999997    0.0000000000000000   10.9430021300000000 Pb Cs O   4  16  16Direct   0.2404178400000000  0.3724208000000000  0.4928694600000000   0.7595821600000000  0.8724208000000000  0.0071305400000000   0.7595821600000000  0.6275792000000000  0.5071305400000000   0.2404178400000000  0.1275792000000000  0.9928694600000000   0.1603505700000000  0.6091006600000000  0.0843755400000000   0.8396494300000000  0.1091006600000000  0.4156244600000000   0.8396494300000000  0.3908993400000000  0.9156244600000000   0.1603505700000000  0.8908993400000000  0.5843755400000000   0.4249776300000000  0.3152763000000000  0.2935857500000000   0.5750223700000000  0.8152763000000001  0.2064142500000000   0.5750223700000000  0.6847236999999999  0.7064142500000000   0.4249776300000000  0.1847237000000000  0.7935857500000000   0.0593163700000000  0.0837743100000000  0.2004006600000000   0.9406836300000000  0.5837743100000000  0.2995993400000000   0.9406836300000000  0.9162256900000000  0.7995993400000000   0.0593163700000000  0.4162256900000000  0.7004006600000000   0.6301857500000000  0.3340752200000000  0.1087174900000000   0.3698142500000000  0.8340752200000000  0.3912825100000000   0.3698142500000000  0.6659247800000000  0.8912825100000000   0.6301857500000000  0.1659247800000000  0.6087174900000001   0.3644687600000000  0.1588781400000000  0.5162739700000001   0.6355312399999999  0.6588781400000000  0.9837260300000000   0.6355312399999999  0.8411218600000000  0.4837260300000000   0.3644687600000000  0.3411218600000000  0.0162739700000000   0.0697314000000000  0.2629245600000000  0.4718907700000000   0.9302686000000000  0.7629245600000000  0.0281092300000000   0.9302686000000000  0.7370754400000000  0.5281092300000000   0.0697314000000000  0.2370754400000000  0.9718907700000000   0.3099843800000000  0.5345422600000000  0.6500684000000000   0.6900156200000001  0.0345422600000000  0.8499316000000000   0.6900156200000001  0.4654577400000000  0.3499316000000000   0.3099843800000000  0.9654577400000000  0.1500684000000000   0.2154772600000000  0.5111303400000000  0.3300349500000000   0.7845227400000000  0.0111303400000000  0.1699650500000000   0.7845227400000000  0.4888696600000000  0.6699650500000001   0.2154772600000000  0.9888696600000000  0.8300349499999999vasp-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     2     3     2 0.000 0.000 0.000