# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e50003e0-ae6b-4089-b952-a45b0d82c823/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 Sr3(GeP2)2 / P2_1/c (14) / materials id 18351](https://mdr.nims.go.jp/datasets/2c7acf7b-bdbd-4669-9c93-4fce4cc490b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 P Ge Sr   1.0     7.4007904099999999    0.0000000000000000    0.0094150000000000     0.0000000000000000   17.9640834600000012    0.0000000000000000    -2.7006294799999999    0.0000000000000000    6.6947885600000001 P Ge Sr  16   8  12Direct   0.4915049100000000  0.5680957799999999  0.7388186900000000   0.5084950900000000  0.0680957800000000  0.7611813100000000   0.5084950900000000  0.4319042200000000  0.2611813100000000   0.4915049100000000  0.9319042200000001  0.2388186900000000   0.0088975600000000  0.5594782899999999  0.2560669800000000   0.9911024400000000  0.0594782900000000  0.2439330200000000   0.9911024400000000  0.4405217100000000  0.7439330200000001   0.0088975600000000  0.9405217100000000  0.7560669799999999   0.0446412000000000  0.8149390300000000  0.2181058600000000   0.9553588000000000  0.3149390300000000  0.2818941400000000   0.9553588000000000  0.1850609700000000  0.7818941400000000   0.0446412000000000  0.6850609700000000  0.7181058600000000   0.5022985099999999  0.2001748700000000  0.2819509100000000   0.5022985099999999  0.2998251300000000  0.7819509099999999   0.4977014900000000  0.7998251300000000  0.7180490900000001   0.4977014900000000  0.7001748700000000  0.2180490900000000   0.7889101000000001  0.3731430000000000  0.4734939000000000   0.2110899000000000  0.8731430000000000  0.0265061000000000   0.2110899000000000  0.6268570000000000  0.5265061000000000   0.7889101000000001  0.1268570000000000  0.9734939000000000   0.6863509700000000  0.2585893300000000  0.5919300100000000   0.6863509700000000  0.2414106700000000  0.0919300100000000   0.3136490300000000  0.7414106700000000  0.4080699900000000   0.3136490300000000  0.7585893300000000  0.9080699900000000   0.7833955700000000  0.6842936900000001  0.9892467500000000   0.2166044300000000  0.1842936900000000  0.5107532500000000   0.2166044300000000  0.3157063100000000  0.0107532500000000   0.7833955700000000  0.8157063099999999  0.4892467500000000   0.2607466500000000  0.5585127700000000  0.0047337500000000   0.7392533500000000  0.0585127700000000  0.4952662500000000   0.7392533500000000  0.4414872300000000  0.9952662500000000   0.2607466500000000  0.9414872300000000  0.5047337500000000   0.7433180200000000  0.5643521600000000  0.4881388000000000   0.2566819800000000  0.0643521600000000  0.0118612000000000   0.2566819800000000  0.4356478400000000  0.5118612000000000   0.7433180200000000  0.9356478400000000  0.9881388000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     3 0.000 0.000 0.000