# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf54e166-93d0-4430-9ad1-3a6c78204da9/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 Pb2SO5 / C2/m (12) / materials id 555153](https://mdr.nims.go.jp/datasets/c0b5f61e-aa8e-483b-bd0c-ad005ba65b42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  80</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 Pb S O   1.0    13.7273448899999995    0.0000000000000000    0.0031247800000000     0.0000000000000000    5.6593309100000004    0.0000000000000000    -2.9692155699999998    0.0000000000000000    6.3830686800000001 Pb S O   8   4  20Direct   0.0252892100000000  0.5000000000000000  0.2733960000000000   0.4747107900000000  0.0000000000000000  0.7266040000000000   0.3532175900000000  0.5000000000000000  0.8959765600000000   0.1467824100000000  0.0000000000000000  0.1040234400000000   0.5252892100000000  0.0000000000000000  0.2733960000000000   0.9747107900000000  0.5000000000000000  0.7266040000000000   0.8532175900000000  0.0000000000000000  0.8959765600000000   0.6467824099999999  0.5000000000000000  0.1040234400000000   0.1693349300000000  0.0000000000000000  0.6578667499999999   0.3306650700000000  0.5000000000000000  0.3421332500000000   0.6693349300000000  0.5000000000000000  0.6578667499999999   0.8306650700000000  0.0000000000000000  0.3421332500000000   0.3947773400000000  0.5000000000000000  0.5731426700000000   0.3561244800000000  0.7144822399999999  0.2481470300000000   0.1052226600000000  0.0000000000000000  0.4268573300000000   0.0000000000000000  0.2529133800000000  0.0000000000000000   0.2866270300000000  0.0000000000000000  0.7102968599999999   0.1438755200000000  0.2144822400000000  0.7518529700000001   0.2133729700000000  0.5000000000000000  0.2897031400000000   0.1438755200000000  0.7855177600000001  0.7518529700000001   0.3561244800000000  0.2855177600000000  0.2481470300000000   0.5000000000000000  0.2470866200000000  0.0000000000000000   0.8947773400000000  0.0000000000000000  0.5731426700000000   0.8561244800000000  0.2144822400000000  0.2481470300000000   0.6052226600000000  0.5000000000000000  0.4268573300000000   0.5000000000000000  0.7529133800000000  0.0000000000000000   0.7866270300000000  0.5000000000000000  0.7102968599999999   0.6438755199999999  0.7144822399999999  0.7518529700000001   0.7133729700000000  0.0000000000000000  0.2897031400000000   0.6438755199999999  0.2855177600000000  0.7518529700000001   0.8561244800000000  0.7855177600000001  0.2481470300000000   0.0000000000000000  0.7470866199999999  0.0000000000000000vasp-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     3 0.000 0.000 0.000