# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1595ff44-23fb-4ca6-922b-5ba28eaeecff/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 Li8PbO6 / R-3 (148) / materials id 22538](https://mdr.nims.go.jp/datasets/e1465a4d-bd22-4e69-99a1-249bdc10b11e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</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 = 648.744200     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 Li O Pb   1.0     5.5276268499999999   -0.0000000100000000    0.0000000000000000    -2.7638134100000000    4.7870652700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6237300700000006 Li O Pb  24  18   3Direct   0.3333333300000000  0.6666666700000000  0.0149752900000000   0.3709243300000000  0.3508396600000000  0.1211084300000000   0.6491603400000000  0.0200846500000000  0.1211084300000000   0.9799153500000000  0.6290756700000000  0.1211084300000000   0.2957423400000000  0.9824936700000000  0.2122249100000000   0.0175063300000000  0.3132486800000000  0.2122249100000000   0.3333333300000000  0.6666666700000000  0.3183580500000000   0.6867513199999999  0.7042576600000000  0.2122249100000000   0.0000000000000000  0.0000000000000000  0.3483086200000000   0.0375909900000000  0.6841729999999999  0.4544417600000000   0.3158270000000000  0.3534179900000000  0.4544417600000000   0.6465820099999999  0.9624090100000000  0.4544417600000000   0.9624090100000000  0.3158270000000000  0.5455582400000001   0.6841729999999999  0.6465820099999999  0.5455582400000001   0.0000000000000000  0.0000000000000000  0.6516913799999999   0.3534179900000000  0.0375909900000000  0.5455582400000001   0.6666666700000000  0.3333333300000000  0.6816419499999999   0.7042576600000000  0.0175063300000000  0.7877750900000000   0.9824936700000000  0.6867513199999999  0.7877750900000000   0.3132486800000000  0.2957423400000000  0.7877750900000000   0.6290756700000000  0.6491603400000000  0.8788915700000000   0.3508396600000000  0.9799153500000000  0.8788915700000000   0.6666666700000000  0.3333333300000000  0.9850247100000000   0.0200846500000000  0.3709243300000000  0.8788915700000000   0.9923065200000000  0.6445017800000000  0.2493311000000000   0.0144714100000000  0.3256398600000000  0.0840022300000000   0.6743601400000000  0.6888315600000000  0.0840022300000000   0.3554982200000000  0.3478047500000000  0.2493311000000000   0.6521952500000000  0.0076934800000000  0.2493311000000000   0.3111684400000000  0.9855285900000000  0.0840022300000000   0.6589731900000000  0.9778351100000000  0.5826644300000000   0.6811380800000000  0.6589731900000000  0.4173355700000000   0.3410268100000000  0.0221648900000000  0.4173355700000000   0.0221648900000000  0.6811380800000000  0.5826644300000000   0.3188619200000000  0.3410268100000000  0.5826644300000000   0.9778351100000000  0.3188619200000000  0.4173355700000000   0.3256398600000000  0.3111684400000000  0.9159977700000000   0.3478047500000000  0.9923065200000000  0.7506689000000000   0.0076934800000000  0.3554982200000000  0.7506689000000000   0.6888315600000000  0.0144714100000000  0.9159977700000000   0.9855285900000000  0.6743601400000000  0.9159977700000000   0.6445017800000000  0.6521952500000000  0.7506689000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1 0.000 0.000 0.000