# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8404bfd-444f-43c4-b7f2-64d0577e81ac/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 As3Pb2ClO6 / Pnma (62) / materials id 561268](https://mdr.nims.go.jp/datasets/9940c520-fcc5-402e-a156-f1c609f2824e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 As Pb Cl O   1.0    19.2743629200000015    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3691369699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1913126199999997 As Pb Cl O  12   8   4  24Direct   0.1803421100000000  0.7500000000000000  0.4633166400000000   0.4562333300000000  0.2500000000000000  0.1865509200000000   0.8305194000000000  0.7500000000000000  0.7387040499999999   0.3196578900000000  0.2500000000000000  0.9633166399999999   0.1694806000000000  0.2500000000000000  0.2612959500000000   0.9562333300000000  0.2500000000000000  0.3134490800000000   0.6803421100000000  0.7500000000000000  0.0366833600000000   0.5437666700000000  0.7500000000000000  0.8134490800000000   0.3305194000000000  0.7500000000000000  0.7612959500000001   0.8196578900000000  0.2500000000000000  0.5366833600000001   0.0437666700000000  0.7500000000000000  0.6865509200000000   0.6694806000000000  0.2500000000000000  0.2387040500000000   0.6439102200000000  0.2500000000000000  0.6586287399999999   0.0595510500000000  0.7500000000000000  0.1111697300000000   0.9404489500000000  0.2500000000000000  0.8888302700000000   0.3560897800000000  0.7500000000000000  0.3413712600000000   0.1439102200000000  0.2500000000000000  0.8413712600000001   0.8560897800000000  0.7500000000000000  0.1586287400000000   0.4404489500000000  0.2500000000000000  0.6111697300000001   0.5595510500000000  0.7500000000000000  0.3888302700000000   0.7167964300000000  0.7500000000000000  0.4457540500000000   0.2167964300000000  0.7500000000000000  0.0542459500000000   0.7832035700000000  0.2500000000000000  0.9457540500000000   0.2832035700000000  0.2500000000000000  0.5542459500000000   0.5463008700000000  0.5077853100000000  0.6671170700000000   0.9536991300000000  0.0077853100000000  0.1671170700000000   0.1057386900000000  0.2500000000000000  0.1085113500000000   0.8731231500000000  0.0027326800000000  0.6211576999999999   0.6400378300000000  0.7500000000000000  0.8402831400000000   0.3599621700000000  0.2500000000000000  0.1597168600000000   0.8599621700000000  0.2500000000000000  0.3402831400000000   0.4536991300000000  0.0077853100000000  0.3328829300000000   0.1268768500000000  0.5027326800000000  0.3788423000000000   0.6057386900000000  0.2500000000000000  0.3914886500000000   0.0463008700000000  0.9922146900000000  0.8328829300000000   0.1400378300000000  0.7500000000000000  0.6597168600000001   0.9536991300000000  0.4922146900000000  0.1671170700000000   0.1268768500000000  0.9972673200000000  0.3788423000000000   0.3731231500000000  0.4972673200000000  0.8788423000000000   0.3942613100000000  0.7500000000000000  0.6085113500000000   0.6268768499999999  0.9972673200000000  0.1211577000000000   0.5463008700000000  0.9922146900000000  0.6671170700000000   0.4536991300000000  0.4922146900000000  0.3328829300000000   0.0463008700000000  0.5077853100000000  0.8328829300000000   0.3731231500000000  0.0027326800000000  0.8788423000000000   0.8731231500000000  0.4972673200000000  0.6211576999999999   0.8942613100000000  0.7500000000000000  0.8914886500000000   0.6268768499999999  0.5027326800000000  0.1211577000000000vasp-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     1     4     2 0.000 0.000 0.000