# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8aabc562-c813-4dec-a4c2-08447f11fe60/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 As2Pb8O13 / C2/m (12) / materials id 31107](https://mdr.nims.go.jp/datasets/1411d0ea-5c2b-49d8-ba5e-9200393fa7e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <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>  52</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 O   1.0    10.8291899899999997    0.0000000000000000   -0.0689171900000000     0.0000000000000000   10.4366475699999999    0.0000000000000000    -2.0851728100000000    0.0000000000000000   14.4539355000000000 As Pb O   8  32  52Direct   0.3439702800000000  0.5000000000000000  0.4057062700000000   0.0000000000000000  0.7470087200000000  0.0000000000000000   0.0000000000000000  0.2529912800000000  0.0000000000000000   0.6560297200000000  0.5000000000000000  0.5942937300000000   0.8439702800000000  0.0000000000000000  0.4057062700000000   0.5000000000000000  0.2470087200000000  0.0000000000000000   0.5000000000000000  0.7529912800000000  0.0000000000000000   0.1560297200000000  0.0000000000000000  0.5942937300000000   0.2380166100000000  0.5000000000000000  0.9833508500000000   0.9334740600000000  0.5000000000000000  0.7836609100000000   0.9116441700000000  0.2450389300000000  0.5942109400000000   0.0883558300000000  0.2450389300000000  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0.5000000000000000  0.3695559500000000   0.1080617800000000  0.1610637900000000  0.0664494200000000   0.9019658600000000  0.1342892200000000  0.3604304300000000   0.9281974700000000  0.3474931900000000  0.0718637000000000   0.7738008400000000  0.5000000000000000  0.1679873400000000   0.0327695500000000  0.3601905400000000  0.7065801300000000   0.9672304500000000  0.6398094599999999  0.2934198700000000   0.9672304500000000  0.3601905400000000  0.2934198700000000   0.6876015500000000  0.3569109800000000  0.3050050300000000   0.6876015500000000  0.6430890200000000  0.3050050300000000   0.9281974700000000  0.6525068100000000  0.0718637000000000   0.8134079800000000  0.5000000000000000  0.6304440499999999   0.3664048400000000  0.5000000000000000  0.5232360600000000   0.3123984500000000  0.6430890200000000  0.6949949700000000   0.2261991600000000  0.5000000000000000  0.8320126600000000   0.0980341400000000  0.8657107800000000  0.6395695699999999   0.9019658600000000  0.8657107800000000  0.3604304300000000   0.0327695500000000  0.6398094599999999  0.7065801300000000   0.0718025300000000  0.6525068100000000  0.9281363000000000   0.1080617800000000  0.8389362100000000  0.0664494200000000   0.0718025300000000  0.3474931900000000  0.9281363000000000   0.8919382200000000  0.8389362100000000  0.9335505800000000   0.5980341400000000  0.6342892200000000  0.6395695699999999   0.3919382200000000  0.6610637900000000  0.9335505800000000   0.1335951600000000  0.0000000000000000  0.4767639400000000   0.8123984500000000  0.8569109800000000  0.6949949700000000   0.6865920200000000  0.0000000000000000  0.3695559500000000   0.6080617800000000  0.6610637900000000  0.0664494200000000   0.4019658600000000  0.6342892200000000  0.3604304300000000   0.4281974700000000  0.8474931900000000  0.0718637000000000   0.2738008400000000  0.0000000000000000  0.1679873400000000   0.5327695500000000  0.8601905400000001  0.7065801300000000   0.4672304500000000  0.1398094600000000  0.2934198700000000   0.4672304500000000  0.8601905400000001  0.2934198700000000   0.1876015500000000  0.8569109800000000  0.3050050300000000   0.1876015500000000  0.1430890200000000  0.3050050300000000   0.4281974700000000  0.1525068100000000  0.0718637000000000   0.3134079800000000  0.0000000000000000  0.6304440499999999   0.8664048400000000  0.0000000000000000  0.5232360600000000   0.8123984500000000  0.1430890200000000  0.6949949700000000   0.7261991600000000  0.0000000000000000  0.8320126600000000   0.5980341400000000  0.3657107800000000  0.6395695699999999   0.4019658600000000  0.3657107800000000  0.3604304300000000   0.5327695500000000  0.1398094600000000  0.7065801300000000   0.5718025300000000  0.1525068100000000  0.9281363000000000   0.6080617800000000  0.3389362100000000  0.0664494200000000   0.5718025300000000  0.8474931900000000  0.9281363000000000   0.3919382200000000  0.3389362100000000  0.9335505800000000vasp-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     2     1 0.000 0.000 0.000