# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/408f9ace-a818-402c-acab-12998d7818fd/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 PAuCl8 / Imma (74) / materials id 28387](https://mdr.nims.go.jp/datasets/a37356fa-4a5a-4087-847b-e2934d303815)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 P Cl Au   1.0    12.5276992099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7070820900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5466390699999994 P Cl Au   8  64   8Direct   0.7500000000000000  0.4956998500000000  0.2500000000000000   0.7500000000000000  0.5043001499999999  0.7500000000000000   0.7500000000000000  0.0043001500000000  0.2500000000000000   0.2500000000000000  0.4956998500000000  0.2500000000000000   0.2500000000000000  0.9956998500000001  0.7500000000000000   0.2500000000000000  0.0043001500000000  0.2500000000000000   0.2500000000000000  0.5043001499999999  0.7500000000000000   0.7500000000000000  0.9956998500000001  0.7500000000000000   0.3490563400000000  0.4229724700000000  0.3353187000000000   0.6509436600000000  0.0770275300000000  0.3353187000000000   0.3490563400000000  0.5770275300000001  0.6646813000000000   0.1509436600000000  0.4229724700000000  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0.0770275300000000  0.1646813000000000   0.8490563400000000  0.4229724700000000  0.1646813000000000   0.1509436600000000  0.9229724700000000  0.8353187000000000   0.3490563400000000  0.0770275300000000  0.3353187000000000   0.6714570399999999  0.0675456400000000  0.8588600500000000   0.8285429600000001  0.9324543600000000  0.3588600500000000   0.1714570400000000  0.4324543600000000  0.6411399500000000   0.8285429600000001  0.0675456400000000  0.6411399500000000   0.3285429600000000  0.9324543600000000  0.1411399500000000   0.1714570400000000  0.0675456400000000  0.6411399500000000   0.8285429600000001  0.5675456400000001  0.3588600500000000   0.1714570400000000  0.9324543600000000  0.3588600500000000   0.0000000000000000  0.6048422700000000  0.5588962500000000   0.0000000000000000  0.8951577300000000  0.5588962500000000   0.0000000000000000  0.3951577300000000  0.4411037500000000   0.0000000000000000  0.1048422700000000  0.4411037500000000   0.8176025300000000  0.7500000000000000  0.5566692400000000   0.1823974700000000  0.7500000000000000  0.5566692400000000   0.8176025300000000  0.2500000000000000  0.4433307600000000   0.1823974700000000  0.2500000000000000  0.4433307600000000   0.5000000000000000  0.1047733400000000  0.5788238400000000   0.5000000000000000  0.3952266600000000  0.5788238400000000   0.5000000000000000  0.8952266600000000  0.4211761600000000   0.5000000000000000  0.6047733399999999  0.4211761600000000   0.0000000000000000  0.7500000000000000  0.8805735200000000   0.0000000000000000  0.2500000000000000  0.1194264800000000   0.0000000000000000  0.7500000000000000  0.2766452100000000   0.0000000000000000  0.2500000000000000  0.7233547900000000   0.0000000000000000  0.2500000000000000  0.9207046600000000   0.0000000000000000  0.7500000000000000  0.0792953400000000   0.5000000000000000  0.7500000000000000  0.9424223400000000   0.5000000000000000  0.2500000000000000  0.0575776600000000   0.5000000000000000  0.7500000000000000  0.4207046600000000   0.5000000000000000  0.2500000000000000  0.5792953400000000   0.0000000000000000  0.2500000000000000  0.4424223400000000   0.0000000000000000  0.7500000000000000  0.5575776600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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