# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8547c6b-9540-4da3-ac60-042aa3c8f358/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 La4Au2O9 / Pbcn (60) / materials id 9160](https://mdr.nims.go.jp/datasets/7d9adffe-206c-48ef-83c1-186d05ecdcdc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</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 La Au   1.0    12.0140927400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2880462300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0288601499999999 O La Au  36  16   8Direct   0.3828166100000000  0.4453914400000000  0.4465951000000000   0.6171833900000000  0.4453914400000000  0.0534049000000000   0.1171833900000000  0.0546085600000000  0.9465951000000000   0.8828166100000000  0.0546085600000000  0.5534049000000000   0.6171833900000000  0.5546085599999999  0.5534049000000000   0.3828166100000000  0.5546085599999999  0.9465951000000000   0.8828166100000000  0.9453914400000000  0.0534049000000000   0.1171833900000000  0.9453914400000000  0.4465951000000000   0.1640436500000000  0.4435560900000000  0.3546323000000000   0.8359563500000000  0.4435560900000000  0.1453677000000000   0.3359563500000000  0.0564439100000000  0.8546323000000000   0.6640436500000000  0.0564439100000000  0.6453677000000000   0.8359563500000000  0.5564439100000000  0.6453677000000000   0.1640436500000000  0.5564439100000000  0.8546323000000000   0.1982472800000000  0.1186223200000000  0.1568075500000000   0.6640436500000000  0.9435560900000000  0.1453677000000000   0.4208451300000000  0.1095914800000000  0.0860960300000000   0.5791548700000000  0.1095914800000000  0.4139039700000000   0.0791548700000000  0.3904085200000000  0.5860960300000000   0.9208451300000000  0.3904085200000000  0.9139039700000000   0.5791548700000000  0.8904085200000000  0.9139039700000000   0.4208451300000000  0.8904085200000000  0.5860960300000000   0.9208451300000000  0.6095914800000000  0.4139039700000000   0.0791548700000000  0.6095914800000000  0.0860960300000000   0.5000000000000000  0.5230543300000000  0.2500000000000000   0.0000000000000000  0.9769456700000000  0.7500000000000000   0.5000000000000000  0.4769456700000000  0.7500000000000000   0.0000000000000000  0.0230543300000000  0.2500000000000000   0.3017527200000000  0.6186223200000001  0.1568075500000000   0.6982472800000000  0.6186223200000001  0.3431924500000000   0.1982472800000000  0.8813776799999999  0.6568075500000000   0.8017527200000000  0.8813776799999999  0.8431924500000000   0.6982472800000000  0.3813776800000000  0.8431924500000000   0.3017527200000000  0.3813776800000000  0.6568075500000000   0.8017527200000000  0.1186223200000000  0.3431924500000000   0.3359563500000000  0.9435560900000000  0.3546323000000000   0.0111634100000000  0.2430905300000000  0.0890118200000000   0.9888365900000000  0.2430905300000000  0.4109881800000000   0.4888365900000000  0.2569094700000000  0.5890118200000001   0.5111634100000000  0.2569094700000000  0.9109881800000000   0.9888365900000000  0.7569094700000000  0.9109881800000000   0.0111634100000000  0.7569094700000000  0.5890118200000001   0.5111634100000000  0.7430905300000000  0.4109881800000000   0.4888365900000000  0.7430905300000000  0.0890118200000000   0.3403408100000000  0.3007741600000000  0.2637364800000000   0.6596591900000000  0.3007741600000000  0.2362635200000000   0.1596591900000000  0.1992258400000000  0.7637364799999999   0.8403408100000000  0.1992258400000000  0.7362635200000001   0.6596591900000000  0.6992258400000000  0.7362635200000001   0.3403408100000000  0.6992258400000000  0.7637364799999999   0.8403408100000000  0.8007741600000000  0.2362635200000000   0.1596591900000000  0.8007741600000000  0.2637364800000000   0.2710335500000000  0.0783447500000000  0.0104366600000000   0.7289664499999999  0.0783447500000000  0.4895633400000000   0.2289664500000000  0.4216552500000000  0.5104366600000000   0.7710335500000001  0.4216552500000000  0.9895633400000000   0.7289664499999999  0.9216552500000000  0.9895633400000000   0.2710335500000000  0.9216552500000000  0.5104366600000000   0.7710335500000001  0.5783447500000001  0.4895633400000000   0.2289664500000000  0.5783447500000001  0.0104366600000000vasp-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