# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1fe5e323-8e59-4c90-a68b-e1d73f1eee96/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 Ge3Pb5O11 / P-6 (174) / materials id 557667](https://mdr.nims.go.jp/datasets/3e8537b7-29e6-4638-be6e-f066482b59ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  15</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  33</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 Ge Pb O   1.0    10.1991803300000008    0.0000000100000000    0.0000000000000000    -5.0995901600000000    8.8327492799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6666735100000007 Ge Pb O   9  15  33Direct   0.9840152800000000  0.3744690300000000  0.1529388600000000   0.6255309700000000  0.6095462600000000  0.8470611400000000   0.3817477900000000  0.3907471800000000  0.5000000000000000   0.3904537400000000  0.0159847200000000  0.1529388600000000   0.3904537400000000  0.0159847200000000  0.8470611400000000   0.6255309700000000  0.6095462600000000  0.1529388600000000   0.9840152800000000  0.3744690300000000  0.8470611400000000   0.6092528200000000  0.9910006000000000  0.5000000000000000   0.0089994000000000  0.6182522100000001  0.5000000000000000   0.2521884300000000  0.9968947500000001  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6720007600000000   0.7350762100000000  0.9961430400000000  0.1808912500000000   0.2610668300000000  0.2649237900000000  0.8191087500000001   0.6666666700000000  0.3333333300000000  0.3373839300000000   0.6666666700000000  0.3333333300000000  0.6626160700000000   0.7447063300000001  0.7478115700000000  0.5000000000000000   0.0031052500000000  0.2552936700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.3279992400000000   0.2610668300000000  0.2649237900000000  0.1808912500000000   0.7350762100000000  0.9961430400000000  0.8191087500000001   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0038569600000000  0.7389331699999999  0.8191087500000001   0.0038569600000000  0.7389331699999999  0.1808912500000000   0.8901362200000000  0.4811963100000000  0.8383485100000000   0.4816409000000000  0.2914303600000000  0.5000000000000000   0.3182085600000000  0.0890559300000000  0.7352914200000000   0.3043562500000000  0.8199200200000000  0.1638239400000000   0.0885173900000000  0.7462980800000000  0.6265463900000000   0.9109440700000000  0.2291526400000000  0.2647085800000000   0.7708473600000000  0.6817914400000000  0.2647085800000000   0.1800799800000000  0.4844362200000000  0.1638239400000000   0.5910601000000000  0.1098637800000000  0.1616514900000000   0.5155637800000000  0.6956437500000000  0.1638239400000000   0.7708473600000000  0.6817914400000000  0.7352914200000000   0.3182085600000000  0.0890559300000000  0.2647085800000000   0.1800799800000000  0.4844362200000000  0.8361760600000000   0.7179379200000000  0.6449698400000000  0.0000000000000000   0.5155637800000000  0.6956437500000000  0.8361760600000000   0.5188036899999999  0.4089399000000000  0.8383485100000000   0.2537019200000000  0.3422193300000000  0.6265463900000000   0.6577806700000000  0.9114826100000000  0.3734536100000000   0.2537019200000000  0.3422193300000000  0.3734536100000000   0.4975373900000000  0.5894789499999999  0.5000000000000000   0.9109440700000000  0.2291526400000000  0.7352914200000000   0.5910601000000000  0.1098637800000000  0.8383485100000000   0.9270319400000000  0.2820620800000000  0.0000000000000000   0.4105210500000000  0.9080584300000000  0.5000000000000000   0.7085696400000000  0.1902105300000000  0.5000000000000000   0.0919415700000000  0.5024626100000000  0.5000000000000000   0.0885173900000000  0.7462980800000000  0.3734536100000000   0.5188036899999999  0.4089399000000000  0.1616514900000000   0.8901362200000000  0.4811963100000000  0.1616514900000000   0.6577806700000000  0.9114826100000000  0.6265463900000000   0.3043562500000000  0.8199200200000000  0.8361760600000000   0.3550301600000000  0.0729680600000000  0.0000000000000000   0.8097894700000000  0.5183591000000001  0.5000000000000000vasp-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     2 0.000 0.000 0.000