# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0435f0c0-e226-4dd1-9905-00930761024e/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 CuAs2PbO7 / P2_1/c (14) / materials id 21560](https://mdr.nims.go.jp/datasets/0d8889d8-b5ca-4168-9184-306e52dee071)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>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 Cu As Pb   1.0     5.5734378900000001    0.0000000000000000   -0.0100153700000000     0.0000000000000000    8.3496438800000004    0.0000000000000000    -5.1018607899999999    0.0000000000000000   12.9599263699999998 O Cu As Pb  28   4   8   4Direct   0.9948140700000000  0.3363333100000000  0.8474998000000000   0.0051859300000000  0.8363333100000000  0.6525002000000000   0.0051859300000000  0.6636666900000000  0.1525002000000000   0.9948140700000000  0.1636666900000000  0.3474998000000000   0.3485299700000000  0.5451292400000001  0.8071984800000001   0.6514700300000000  0.0451292400000000  0.6928015199999999   0.6514700300000000  0.4548707600000000  0.1928015200000000   0.3485299700000000  0.9548707600000000  0.3071984800000000   0.8258396400000000  0.6211435900000000  0.7612963500000001   0.1741603600000000  0.1211435900000000  0.7387036499999999   0.1741603600000000  0.3788564100000000  0.2387036500000000   0.8258396400000000  0.8788564100000000  0.2612963500000000   0.8557889700000000  0.8514084399999999  0.9846163600000000   0.1442110300000000  0.3514084400000000  0.5153836400000000   0.1442110300000000  0.1485915600000000  0.0153836400000000   0.8557889700000000  0.6485915600000001  0.4846163600000000   0.1752879200000000  0.8959914000000000  0.4670497500000000   0.8247120800000000  0.3959914000000000  0.0329502500000000   0.8247120800000000  0.1040086000000000  0.5329502500000001   0.1752879200000000  0.6040086000000000  0.9670497500000000   0.2132513100000000  0.5967239200000001  0.3924737700000000   0.7867486900000000  0.0967239200000000  0.1075262300000000   0.7867486900000000  0.4032760800000000  0.6075262299999999   0.2132513100000000  0.9032760800000000  0.8924737700000001   0.4056829700000000  0.8304520300000000  0.1072869500000000   0.5943170300000000  0.3304520300000000  0.3927130500000000   0.5943170300000000  0.1695479700000000  0.8927130500000000   0.4056829700000000  0.6695479700000000  0.6072869500000000   0.8201204400000000  0.6362997300000000  0.6184853100000001   0.1798795600000000  0.1362997300000000  0.8815146900000000   0.1798795600000000  0.3637002700000000  0.3815146900000000   0.8201204400000000  0.8637002700000000  0.1184853100000000   0.8358422700000000  0.3128798700000000  0.5065167699999999   0.1641577300000000  0.8128798699999999  0.9934832300000001   0.1641577300000000  0.6871201300000001  0.4934832300000000   0.8358422700000000  0.1871201300000000  0.0065167700000000   0.9058635200000000  0.0263523800000000  0.6574819700000001   0.0941364800000000  0.5263523800000001  0.8425180300000000   0.0941364800000000  0.9736476200000000  0.3425180300000000   0.9058635200000000  0.4736476200000000  0.1574819700000000   0.4823623700000000  0.8199008400000000  0.7763395900000000   0.5176376300000001  0.3199008400000000  0.7236604099999999   0.5176376300000001  0.1800991600000000  0.2236604100000000   0.4823623700000000  0.6800991599999999  0.2763395900000000vasp-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     4     2     2 0.000 0.000 0.000