# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b0f939a-87cc-4998-bd0f-08547898496a/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 ZnSiPbO4 / Pna2_1 (33) / materials id 21724](https://mdr.nims.go.jp/datasets/4abf83be-481c-44db-a7dc-f91a883d8e48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>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 Si Zn Pb   1.0     8.2029142099999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.9520878599999989    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0603455899999998 O Si Zn Pb  32   8   8   8Direct   0.2064433500000000  0.4218385600000000  0.5381059800000000   0.7935566500000000  0.5781614400000000  0.0381059800000000   0.2935566500000000  0.9218385600000000  0.0381059800000000   0.7064433500000000  0.0781614400000000  0.5381059800000000   0.3907970400000000  0.4750440300000000  0.1445522600000000   0.6092029600000000  0.5249559699999999  0.6445522600000000   0.1092029600000000  0.9750440300000000  0.6445522600000000   0.8907970400000000  0.0249559700000000  0.1445522600000000   0.0664675400000000  0.4637168800000000  0.0884073100000000   0.9335324600000000  0.5362831200000000  0.5884073100000000   0.4335324600000000  0.9637168800000000  0.5884073100000000   0.5664675400000000  0.0362831200000000  0.0884073100000000   0.2497532500000000  0.3468291000000000  0.0917088700000000   0.7502467500000000  0.6531709000000000  0.5917088699999999   0.2502467500000000  0.8468291000000000  0.5917088699999999   0.7497532499999999  0.1531709000000000  0.0917088700000000   0.6771983900000000  0.3206975500000000  0.0405404200000000   0.3228016100000000  0.6793024500000000  0.5405404200000000   0.8228016100000000  0.8206975500000000  0.5405404200000000   0.1771983900000000  0.1793024500000000  0.0405404200000000   0.5365946600000000  0.3532734800000000  0.5691694500000000   0.4634053400000000  0.6467265200000001  0.0691694500000000   0.9634053400000000  0.8532734800000000  0.0691694500000000   0.0365946600000000  0.1467265200000000  0.5691694500000000   0.2234431000000000  0.2573592400000000  0.5954942000000000   0.7765569000000000  0.7426407600000000  0.0954942000000000   0.2765569000000000  0.7573592400000000  0.0954942000000000   0.7234431000000000  0.2426407600000000  0.5954942000000000   0.3534798700000000  0.1284548500000000  0.6245582199999999   0.6465201300000001  0.8715451500000000  0.1245582200000000   0.1465201300000000  0.6284548500000000  0.1245582200000000   0.8534798700000000  0.3715451500000000  0.6245582199999999   0.2319105800000000  0.4268485300000000  0.2154270400000000   0.7680894200000000  0.5731514700000000  0.7154270400000000   0.2680894200000000  0.9268485300000000  0.7154270400000000   0.7319105800000000  0.0731514700000000  0.2154270400000000   0.7025253300000001  0.3226266400000000  0.7219101700000000   0.2974746700000000  0.6773733600000000  0.2219101700000000   0.7974746699999999  0.8226266400000000  0.2219101700000000   0.2025253300000000  0.1773733600000000  0.7219101700000000   0.0011822700000000  0.4430117500000000  0.7243037600000000   0.9988177300000000  0.5569882500000001  0.2243037600000000   0.4988177300000000  0.9430117500000000  0.2243037600000000   0.5011822699999999  0.0569882500000000  0.7243037600000000   0.3213090900000000  0.3445999600000000  0.7255700300000000   0.6786909100000000  0.6554000400000000  0.2255700300000000   0.1786909100000000  0.8445999600000000  0.2255700300000000   0.8213090900000000  0.1554000400000000  0.7255700300000000   0.6532250800000000  0.4422830000000000  0.2766870200000000   0.3467749200000000  0.5577170000000000  0.7766870200000000   0.8467749200000000  0.9422830000000000  0.7766870200000000   0.1532250800000000  0.0577170000000000  0.2766870200000000   0.5334637600000001  0.2337470800000000  0.2545653200000000   0.4665362400000000  0.7662529200000000  0.7545653200000000   0.9665362400000000  0.7337470800000000  0.7545653200000000   0.0334637600000000  0.2662529200000000  0.2545653200000000vasp-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     1     4 0.000 0.000 0.000