# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63b01392-9edd-46c4-9fa5-c8f50d1be4d6/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 Rb4P2PbSe8 / Ibam (72) / materials id 867964](https://mdr.nims.go.jp/datasets/f13023f4-69bd-4459-9d15-a91f877ef611)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</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>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 = 331.552000     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 Rb P Pb Se   1.0     9.3184603599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.8564746099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4546237400000006 Rb P Pb Se  16   8   4  32Direct   0.8887309900000000  0.4113175600000000  0.0000000000000000   0.6112690100000000  0.0886824400000000  0.5000000000000000   0.1112690100000000  0.4113175600000000  0.5000000000000000   0.3887309900000000  0.0886824400000000  0.0000000000000000   0.0000000000000000  0.2329513800000000  0.2500000000000000   0.5000000000000000  0.2670486200000000  0.7500000000000000   0.5000000000000000  0.2670486200000000  0.2500000000000000   0.0000000000000000  0.2329513800000000  0.7500000000000000   0.3887309900000000  0.9113175600000000  0.5000000000000000   0.1112690100000000  0.5886824399999999  0.0000000000000000   0.6112690100000000  0.9113175600000000  0.0000000000000000   0.8887309900000000  0.5886824399999999  0.5000000000000000   0.5000000000000000  0.7329513800000000  0.7500000000000000   0.0000000000000000  0.7670486200000000  0.2500000000000000   0.0000000000000000  0.7670486200000000  0.7500000000000000   0.5000000000000000  0.7329513800000000  0.2500000000000000   0.7015696400000000  0.3749586100000000  0.5000000000000000   0.7984303600000000  0.1250413900000000  0.0000000000000000   0.2984303600000000  0.3749586100000000  0.0000000000000000   0.2015696400000000  0.1250413900000000  0.5000000000000000   0.2015696400000000  0.8749586100000000  0.0000000000000000   0.2984303600000000  0.6250413900000000  0.5000000000000000   0.7984303600000000  0.8749586100000000  0.5000000000000000   0.7015696400000000  0.6250413900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.7387680300000000  0.2383889400000000  0.0000000000000000   0.7612319700000000  0.2616110600000000  0.5000000000000000   0.2612319700000000  0.2383889400000000  0.5000000000000000   0.2387680300000000  0.2616110600000000  0.0000000000000000   0.7105184500000000  0.0722997000000000  0.1732410800000000   0.7894815500000000  0.4277003000000000  0.6732410799999999   0.2894815500000000  0.0722997000000000  0.3267589200000000   0.2105184500000000  0.4277003000000000  0.8267589200000001   0.7894815500000000  0.4277003000000000  0.3267589200000000   0.7105184500000000  0.0722997000000000  0.8267589200000001   0.2105184500000000  0.4277003000000000  0.1732410800000000   0.2894815500000000  0.0722997000000000  0.6732410799999999   0.5335504799999999  0.3958314900000000  0.0000000000000000   0.9664495200000000  0.1041685100000000  0.5000000000000000   0.4664495200000000  0.3958314900000000  0.5000000000000000   0.0335504800000000  0.1041685100000000  0.0000000000000000   0.2387680300000000  0.7383889400000000  0.5000000000000000   0.2612319700000000  0.7616110600000000  0.0000000000000000   0.7612319700000000  0.7383889400000000  0.0000000000000000   0.7387680300000000  0.7616110600000000  0.5000000000000000   0.2105184500000000  0.5722997000000001  0.6732410799999999   0.2894815500000000  0.9277003000000000  0.1732410800000000   0.7894815500000000  0.5722997000000001  0.8267589200000001   0.7105184500000000  0.9277003000000000  0.3267589200000000   0.2894815500000000  0.9277003000000000  0.8267589200000001   0.2105184500000000  0.5722997000000001  0.3267589200000000   0.7105184500000000  0.9277003000000000  0.6732410799999999   0.7894815500000000  0.5722997000000001  0.1732410800000000   0.0335504800000000  0.8958314900000000  0.5000000000000000   0.4664495200000000  0.6041685100000000  0.0000000000000000   0.9664495200000000  0.8958314900000000  0.0000000000000000   0.5335504799999999  0.6041685100000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2 0.000 0.000 0.000