# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f46a395-a1f5-41a8-8449-82ff014cad4d/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 AuClO / R-3 (148) / materials id 27265](https://mdr.nims.go.jp/datasets/aa8bc5aa-5da6-495b-961a-cd78047b770d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  36</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 = 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 O Cl Au   1.0    13.6365439899999998   -0.0000000200000000    0.0000000000000000    -6.8182719799999996   11.8095935300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4124848600000002 O Cl Au  18  18  18Direct   0.2409640200000000  0.3222957800000000  0.4510426700000000   0.3443708800000000  0.2520015600000000  0.7843760100000000   0.4146651100000000  0.4257026500000000  0.1177093400000000   0.4257026500000000  0.0110375500000000  0.8822906600000000   0.3222957800000000  0.0813317700000000  0.5489573300000000   0.2520015600000000  0.9076306900000000  0.2156239900000000   0.9076306900000000  0.6556291200000000  0.7843760100000000   0.0110375500000000  0.5853348899999999  0.1177093400000000   0.0813317700000000  0.7590359799999999  0.4510426700000000   0.0923693100000000  0.3443708800000000  0.2156239900000000   0.9889624500000000  0.4146651100000000  0.8822906600000000   0.9186682300000000  0.2409640200000000  0.5489573300000000   0.5742973499999999  0.9889624500000000  0.1177093400000000   0.6777042200000001  0.9186682300000000  0.4510426700000000   0.7479984399999999  0.0923693100000000  0.7843760100000000   0.7590359799999999  0.6777042200000001  0.5489573300000000   0.6556291200000000  0.7479984399999999  0.2156239900000000   0.5853348899999999  0.5742973499999999  0.8822906600000000   0.4011934600000000  0.8493273400000000  0.4707369400000000   0.1148005500000000  0.9321398700000000  0.8040702700000000   0.4840059900000000  0.2185327900000000  0.1374036000000000   0.2654732100000000  0.4840059900000000  0.8625964000000000   0.5518661200000000  0.4011934600000000  0.5292630600000000   0.1826606800000000  0.1148005500000000  0.1959297300000000   0.0678601300000000  0.1826606800000000  0.8040702700000000   0.7814672100000000  0.2654732100000000  0.1374036000000000   0.1506726600000000  0.5518661200000000  0.4707369400000000   0.9321398700000000  0.8173393200000000  0.1959297300000000   0.2185327900000000  0.7345267900000000  0.8625964000000000   0.8493273400000000  0.4481338800000000  0.5292630600000000   0.7345267900000000  0.5159940100000000  0.1374036000000000   0.4481338800000000  0.5988065400000000  0.4707369400000000   0.8173393200000000  0.8851994500000000  0.8040702700000000   0.5988065400000000  0.1506726600000000  0.5292630600000000   0.8851994500000000  0.0678601300000000  0.1959297300000000   0.5159940100000000  0.7814672100000000  0.8625964000000000   0.2742159800000000  0.1968771900000000  0.4923487900000000   0.4697894800000000  0.4106721300000000  0.8256821200000000   0.2559945400000000  0.3924506900000000  0.1590154600000000   0.3924506900000000  0.1364561500000000  0.8409845400000000   0.1968771900000000  0.9226612100000000  0.5076512100000000   0.4106721300000000  0.9408826500000000  0.1743178800000000   0.9408826500000000  0.5302105200000000  0.8256821200000000   0.1364561500000000  0.7440054600000000  0.1590154600000000   0.9226612100000000  0.7257840200000000  0.4923487900000000   0.0591173500000000  0.4697894800000000  0.1743178800000000   0.8635438500000000  0.2559945400000000  0.8409845400000000   0.0773387900000000  0.2742159800000000  0.5076512100000000   0.6075493100000000  0.8635438500000000  0.1590154600000000   0.8031228100000000  0.0773387900000000  0.4923487900000000   0.5893278700000000  0.0591173500000000  0.8256821200000000   0.7257840200000000  0.8031228100000000  0.5076512100000000   0.5302105200000000  0.5893278700000000  0.1743178800000000   0.7440054600000000  0.6075493100000000  0.8409845400000000vasp-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     2     3 0.000 0.000 0.000