# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a34ed56d-f22b-4f65-8202-d2cb41ebb185/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 Cs4Pb9 / P2_1/c (14) / materials id 574070](https://mdr.nims.go.jp/datasets/5b7dd557-eec9-4f45-aed9-a49d2297e796)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  72</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Cs Pb   1.0     9.9375168899999995    0.0000000000000000   -0.0203105100000000     0.0000000000000000   14.6008330399999995    0.0000000000000000    -7.2880596899999999    0.0000000000000000   15.3993368200000003 Cs Pb  16  36Direct   0.6311558500000001  0.2648927100000000  0.1178017100000000   0.7664788300000001  0.5385971500000000  0.5098533900000000   0.2716962900000000  0.0654501100000000  0.6571581399999999   0.2335211700000000  0.4614028500000000  0.4901466100000000   0.2102715300000000  0.7330603600000001  0.0993277800000000   0.6311558500000001  0.2351072900000000  0.6178017099999999   0.2335211700000000  0.0385971500000000  0.9901466100000000   0.7897284700000000  0.2330603600000000  0.4006722200000000   0.7283037100000000  0.5654501100000000  0.8428418600000001   0.7897284700000000  0.2669396400000000  0.9006722200000000   0.2102715300000000  0.7669396400000000  0.5993277800000000   0.2716962900000000  0.4345498900000000  0.1571581400000000   0.3688441500000000  0.7351072900000000  0.8821982900000001   0.7283037100000000  0.9345498900000000  0.3428418600000000   0.3688441500000000  0.7648927100000000  0.3821982900000000   0.7664788300000001  0.9614028500000000  0.0098533900000000   0.3919204700000000  0.2949004000000000  0.3662809200000000   0.8237173400000000  0.0153898900000000  0.5958751200000000   0.6080795299999999  0.7949004000000000  0.1337190800000000   0.9413613300000000  0.3986473200000000  0.7571709900000000   0.6080795299999999  0.7050996000000000  0.6337190800000000   0.4583864800000000  0.0821374100000000  0.4078478800000000   0.1762826600000000  0.9846101100000000  0.4041248800000000   0.1951817000000000  0.9923904400000000  0.2245500200000000   0.0449120200000000  0.1930905100000000  0.7707623900000000   0.9472035600000001  0.8210572700000001  0.8752999100000000   0.9472035600000001  0.6789427299999999  0.3752999100000000   0.0586386700000000  0.6013526800000000  0.2428290100000000   0.9550879800000001  0.6930905100000000  0.7292376100000000   0.5416135200000001  0.5821374100000001  0.0921521200000000   0.0527964400000000  0.3210572700000000  0.6247000899999999   0.8048183000000000  0.0076095600000000  0.7754499800000000   0.5416135200000001  0.9178625900000000  0.5921521199999999   0.3919204700000000  0.2050996000000000  0.8662809200000000   0.0527964400000000  0.1789427300000000  0.1247000900000000   0.3949644900000000  0.1617327900000000  0.2241280100000000   0.4583864800000000  0.4178625900000000  0.9078478800000001   0.9413613300000000  0.1013526800000000  0.2571709900000000   0.0449120200000000  0.3069094900000000  0.2707623900000000   0.8237173400000000  0.4846101100000000  0.0958751200000000   0.1951817000000000  0.5076095600000000  0.7245500200000000   0.9550879800000001  0.8069094900000000  0.2292376100000000   0.1978640900000000  0.3069349900000000  0.9423287700000000   0.8021359100000001  0.6930650100000000  0.0576712300000000   0.3949644900000000  0.3382672100000000  0.7241280100000000   0.1978640900000000  0.1930650100000000  0.4423287700000000   0.8048183000000000  0.4923904400000000  0.2754499800000000   0.6050355100000000  0.6617327900000001  0.2758719900000000   0.0586386700000000  0.8986473200000000  0.7428290100000000   0.6050355100000000  0.8382672100000000  0.7758719900000000   0.1762826600000000  0.5153898900000000  0.9041248800000000   0.8021359100000001  0.8069349900000000  0.5576712300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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