# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b224563-5a60-432f-928e-7b130c6d29de/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 Ga10GePb3O20 / C2/m (12) / materials id 504827](https://mdr.nims.go.jp/datasets/582688e4-08a7-43dc-870a-05b76c554be6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  40</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  80</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 Pb Ge Ga O   1.0    15.6024550200000007    0.0000000000000000   -0.0156865700000000     0.0000000000000000   11.7265928099999996    0.0000000000000000    -1.6591480599999999    0.0000000000000000    4.8443636200000002 Pb Ge Ga O   6   2  20  40Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7755719599999999  0.5000000000000000  0.2171055900000000   0.2244280400000000  0.5000000000000000  0.7828944100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2755719600000000  0.0000000000000000  0.2171055900000000   0.7244280400000001  0.0000000000000000  0.7828944100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3671100400000000  0.5000000000000000   0.0000000000000000  0.6328899600000000  0.5000000000000000   0.3573642600000000  0.3638376900000000  0.3757733100000000   0.6426357400000000  0.3638376900000000  0.6242266900000000   0.6426357400000000  0.6361623100000000  0.6242266900000000   0.3573642600000000  0.6361623100000000  0.3757733100000000   0.1357053700000000  0.2860950500000000  0.1053084600000000   0.8642946300000001  0.2860950500000000  0.8946915400000000   0.8642946300000001  0.7139049500000000  0.8946915400000000   0.1357053700000000  0.7139049500000000  0.1053084600000000   0.5000000000000000  0.8671100400000000  0.5000000000000000   0.5000000000000000  0.1328899600000000  0.5000000000000000   0.8573642600000000  0.8638376900000000  0.3757733100000000   0.1426357400000000  0.8638376900000000  0.6242266900000000   0.1426357400000000  0.1361623100000000  0.6242266900000000   0.8573642600000000  0.1361623100000000  0.3757733100000000   0.6357053699999999  0.7860950500000000  0.1053084600000000   0.3642946300000000  0.7860950500000000  0.8946915400000000   0.3642946300000000  0.2139049500000000  0.8946915400000000   0.6357053699999999  0.2139049500000000  0.1053084600000000   0.9327153300000000  0.5000000000000000  0.2508265400000000   0.0672846700000000  0.5000000000000000  0.7491734600000000   0.4037074800000000  0.5000000000000000  0.3056344200000000   0.5962925200000000  0.5000000000000000  0.6943655799999999   0.2405991300000000  0.3638710100000000  0.1322284900000000   0.7594008700000000  0.3638710100000000  0.8677715100000000   0.7594008700000000  0.6361289900000000  0.8677715100000000   0.2405991300000000  0.6361289900000000  0.1322284900000000   0.9169929400000000  0.7441574399999999  0.2707366100000000   0.0830070600000000  0.7441574399999999  0.7292633900000001   0.0830070600000000  0.2558425600000000  0.7292633900000001   0.9169929400000000  0.2558425600000000  0.2707366100000000   0.8642105200000000  0.1440674600000000  0.7396690600000000   0.1357894800000000  0.1440674600000000  0.2603309400000000   0.1357894800000000  0.8559325400000000  0.2603309400000000   0.8642105200000000  0.8559325400000000  0.7396690600000000   0.9304498000000000  0.3856521900000000  0.7575230200000000   0.0695502000000000  0.3856521900000000  0.2424769800000000   0.0695502000000000  0.6143478099999999  0.2424769800000000   0.9304498000000000  0.6143478099999999  0.7575230200000000   0.4327153300000000  0.0000000000000000  0.2508265400000000   0.5672846700000000  0.0000000000000000  0.7491734600000000   0.9037074800000000  0.0000000000000000  0.3056344200000000   0.0962925200000000  0.0000000000000000  0.6943655799999999   0.7405991300000000  0.8638710100000000  0.1322284900000000   0.2594008700000000  0.8638710100000000  0.8677715100000000   0.2594008700000000  0.1361289900000000  0.8677715100000000   0.7405991300000000  0.1361289900000000  0.1322284900000000   0.4169929400000000  0.2441574400000000  0.2707366100000000   0.5830070600000000  0.2441574400000000  0.7292633900000001   0.5830070600000000  0.7558425600000001  0.7292633900000001   0.4169929400000000  0.7558425600000001  0.2707366100000000   0.3642105200000000  0.6440674600000000  0.7396690600000000   0.6357894800000000  0.6440674600000000  0.2603309400000000   0.6357894800000000  0.3559325400000000  0.2603309400000000   0.3642105200000000  0.3559325400000000  0.7396690600000000   0.4304498000000000  0.8856521900000001  0.7575230200000000   0.5695502000000000  0.8856521900000001  0.2424769800000000   0.5695502000000000  0.1143478100000000  0.2424769800000000   0.4304498000000000  0.1143478100000000  0.7575230200000000vasp-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     1     2     4 0.000 0.000 0.000