# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c5fa405-40aa-4553-affa-0e89509720c2/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 ZnAsHPbO5 / P2_12_12_1 (19) / materials id 510279](https://mdr.nims.go.jp/datasets/5170cf70-564f-4144-bb32-a5f3cf850ff6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 As Zn O H   1.0     6.0997161699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6007865399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3191572100000002 Pb As Zn O H   4   4   4  20   4Direct   0.0317390700000000  0.3715772400000000  0.1743820600000000   0.5317390700000000  0.1284227600000000  0.8256179400000000   0.9682609300000000  0.8715772400000000  0.3256179400000000   0.4682609300000000  0.6284227600000001  0.6743820600000000   0.9876953500000000  0.3739583900000000  0.8153052600000000   0.4876953500000000  0.1260416100000000  0.1846947400000000   0.0123046500000000  0.8739583900000000  0.6846947400000001   0.5123046499999999  0.6260416100000000  0.3153052600000000   0.2348691600000000  0.2298840100000000  0.5098689300000000   0.7348691600000000  0.2701159900000000  0.4901310700000000   0.7651308400000000  0.7298840100000000  0.9901310700000000   0.2651308400000000  0.7701159900000000  0.0098689300000000   0.4917921500000000  0.4455648600000000  0.4252731200000000   0.9917921500000000  0.0544351400000000  0.5747268800000001   0.5082078500000000  0.9455648600000000  0.0747268800000000   0.0082078500000000  0.5544351400000000  0.9252731199999999   0.4377018600000000  0.3007514000000000  0.0761696100000000   0.9377018600000000  0.1992486000000000  0.9238303900000000   0.5622981400000000  0.8007514000000000  0.4238303900000000   0.0622981400000000  0.6992486000000000  0.5761696100000000   0.7291989500000000  0.1474893000000000  0.2774954800000000   0.2291989500000000  0.3525107000000000  0.7225045200000000   0.2708010500000000  0.6474892999999999  0.2225045200000000   0.7708010500000000  0.8525107000000001  0.7774954800000000   0.7376086900000001  0.6133106600000000  0.2053272400000000   0.2376086900000000  0.8866893400000000  0.7946727600000000   0.2623913100000000  0.1133106600000000  0.2946727600000000   0.7623913099999999  0.3866893400000000  0.7053272400000000   0.5067356200000002  0.1102782300000000  0.5615173300000000   0.0067356200000000  0.3897217700000000  0.4384826700000000   0.4932643800000000  0.6102782300000000  0.9384826700000000   0.9932643799999999  0.8897217700000000  0.0615173300000000   0.5161498500000000  0.9959270400000000  0.5079571199999999   0.0161498500000000  0.5040729600000000  0.4920428800000000   0.4838501500000000  0.4959270400000000  0.9920428800000000   0.9838501500000000  0.0040729600000000  0.0079571200000000vasp-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     3     3     2 0.000 0.000 0.000