# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7228056-9026-4fbf-9711-21e5e6080e69/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 Ge3PbO7 / Pbca (61) / materials id 29217](https://mdr.nims.go.jp/datasets/7bbf2270-549f-4855-b5e6-e9e8f2893605)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</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 Ge Pb   1.0     5.2505922800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.1712568300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1464111599999995 O Ge Pb  56  24   8Direct   0.6537049800000000  0.6641717400000000  0.4055207600000000   0.1537049800000000  0.8358282600000000  0.5944792400000001   0.8462950200000000  0.3358282600000000  0.9055207600000000   0.3462950200000000  0.1641717400000000  0.0944792400000000   0.3462950200000000  0.3358282600000000  0.5944792400000001   0.8462950200000000  0.1641717400000000  0.4055207600000000   0.1537049800000000  0.6641717400000000  0.0944792400000000   0.6537049800000000  0.8358282600000000  0.9055207600000000   0.6418513800000001  0.6534901700000000  0.0316925100000000   0.1418513800000000  0.8465098300000000  0.9683074900000000   0.8581486200000000  0.3465098300000000  0.5316925100000001   0.3581486200000000  0.1534901700000000  0.4683074900000000   0.3581486200000000  0.3465098300000000  0.9683074900000000   0.8581486200000000  0.1534901700000000  0.0316925100000000   0.1418513800000000  0.6534901700000000  0.4683074900000000   0.6418513800000001  0.8465098300000000  0.5316925100000001   0.5804327899999999  0.9160646900000000  0.2504861500000000   0.0804327900000000  0.5839353100000000  0.7495138500000000   0.9195672100000000  0.0839353100000000  0.7504861500000000   0.4195672100000000  0.4160646900000000  0.2495138500000000   0.4195672100000000  0.0839353100000000  0.7495138500000000   0.9195672100000000  0.4160646900000000  0.2504861500000000   0.0804327900000000  0.9160646900000000  0.2495138500000000   0.5804327899999999  0.5839353100000000  0.7504861500000000   0.7886296400000000  0.5670138300000001  0.2019585300000000   0.2886296400000000  0.9329861699999999  0.7980414700000000   0.7113703600000000  0.4329861700000000  0.7019585300000000   0.2113703600000000  0.0670138300000000  0.2980414700000000   0.2113703600000000  0.4329861700000000  0.7980414700000000   0.7113703600000000  0.0670138300000000  0.2019585300000000   0.2886296400000000  0.5670138300000001  0.2980414700000000   0.7886296400000000  0.9329861699999999  0.7019585300000000   0.7142762200000000  0.9099651300000000  0.0795475700000000   0.2142762200000000  0.5900348700000000  0.9204524300000000   0.7857237800000000  0.0900348700000000  0.5795475700000000   0.2857237800000000  0.4099651300000000  0.4204524300000000   0.2857237800000000  0.0900348700000000  0.9204524300000000   0.7857237800000000  0.4099651300000000  0.0795475700000000   0.2142762200000000  0.9099651300000000  0.4204524300000000   0.7142762200000000  0.5900348700000000  0.5795475700000000   0.6156645900000000  0.0011574800000000  0.4065416900000000   0.1156645900000000  0.4988425200000000  0.5934583099999999   0.8843354100000000  0.9988425200000000  0.9065416900000000   0.3843354100000000  0.5011574800000000  0.0934583100000000   0.3843354100000000  0.9988425200000000  0.5934583099999999   0.8843354100000000  0.5011574800000000  0.4065416900000000   0.1156645900000000  0.0011574800000000  0.0934583100000000   0.6156645900000000  0.4988425200000000  0.9065416900000000   0.7684721100000000  0.7481611400000000  0.1947815900000000   0.2684721100000000  0.7518388600000000  0.8052184099999999   0.7315278900000000  0.2518388600000000  0.6947815900000001   0.2315278900000000  0.2481611400000000  0.3052184100000000   0.2315278900000000  0.2518388600000000  0.8052184099999999   0.7315278900000000  0.2481611400000000  0.1947815900000000   0.2684721100000000  0.7481611400000000  0.3052184100000000   0.7684721100000000  0.7518388600000000  0.6947815900000001   0.8369712800000000  0.6574327300000000  0.1356476000000000   0.3369712800000000  0.8425672700000000  0.8643524000000000   0.6630287200000000  0.3425672700000000  0.6356476000000000   0.1630287200000000  0.1574327300000000  0.3643524000000000   0.1630287200000000  0.3425672700000000  0.8643524000000000   0.6630287200000000  0.1574327300000000  0.1356476000000000   0.3369712800000000  0.6574327300000000  0.3643524000000000   0.8369712800000000  0.8425672700000000  0.6356476000000000   0.8574401700000001  0.5941326800000000  0.4669461800000000   0.3574401700000000  0.9058673200000000  0.5330538200000000   0.6425598299999999  0.4058673200000000  0.9669461800000000   0.1425598300000000  0.0941326800000000  0.0330538200000000   0.1425598300000000  0.4058673200000000  0.5330538200000000   0.6425598299999999  0.0941326800000000  0.4669461800000000   0.3574401700000000  0.5941326800000000  0.0330538200000000   0.8574401700000001  0.9058673200000000  0.9669461800000000   0.8527452400000000  0.9695345100000000  0.1766067300000000   0.3527452400000000  0.5304654900000000  0.8233932700000000   0.6472547600000000  0.0304654900000000  0.6766067300000000   0.1472547600000000  0.4695345100000000  0.3233932700000000   0.1472547600000000  0.0304654900000000  0.8233932700000000   0.6472547600000000  0.4695345100000000  0.1766067300000000   0.3527452400000000  0.9695345100000000  0.3233932700000000   0.8527452400000000  0.5304654900000000  0.6766067300000000   0.8723317800000000  0.8112728000000000  0.3476728900000000   0.3723317800000000  0.6887272000000000  0.6523271100000000   0.6276682200000000  0.1887272000000000  0.8476728900000000   0.1276682200000000  0.3112728000000000  0.1523271100000000   0.1276682200000000  0.1887272000000000  0.6523271100000000   0.6276682200000000  0.3112728000000000  0.3476728900000000   0.3723317800000000  0.8112728000000000  0.1523271100000000   0.8723317800000000  0.6887272000000000  0.8476728900000000vasp-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     4     1     1 0.000 0.000 0.000