# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8785363-d957-4552-b852-1f2fdbd872e1/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 Pr3GePO9 / P2_1/c (14) / materials id 14328](https://mdr.nims.go.jp/datasets/348ff0f8-5741-425f-a5e1-3ffa59f1b327)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 P Ge Pr   1.0     7.0447667799999998    0.0000000000000000   -0.0477459800000000     0.0000000000000000   12.4449784599999997    0.0000000000000000    -4.3185543400000004    0.0000000000000000    8.7579041800000006 O P Ge Pr  36   4   4  12Direct   0.8349357100000000  0.8249986600000000  0.6213102600000000   0.1650642900000000  0.3249986600000000  0.8786897400000000   0.1650642900000000  0.1750013400000000  0.3786897400000000   0.8349357100000000  0.6750013400000000  0.1213102600000000   0.0642503200000000  0.5743436900000001  0.4159409300000000   0.9357496800000000  0.0743436900000000  0.0840590700000000   0.9357496800000000  0.4256563100000000  0.5840590700000000   0.0642503200000000  0.9256563100000000  0.9159409300000000   0.6302437400000001  0.5788484000000000  0.6236806300000000   0.3697562600000000  0.0788484000000000  0.8763193700000000   0.3697562600000000  0.4211516000000000  0.3763193700000000   0.6302437400000001  0.9211516000000000  0.1236806300000000   0.6862205500000000  0.6733953200000000  0.3646710500000000   0.3137794500000000  0.1733953200000000  0.1353289500000000   0.3137794500000000  0.3266046800000000  0.6353289500000000   0.6862205500000000  0.8266046800000000  0.8646710500000000   0.9990312200000000  0.6619869899999999  0.8919567500000000   0.0009687800000000  0.1619869900000000  0.6080432499999999   0.0009687800000000  0.3380130100000000  0.1080432500000000   0.9990312200000000  0.8380130100000001  0.3919567500000000   0.2838843300000000  0.9444878200000000  0.6086176700000000   0.7161156700000000  0.4444878200000000  0.8913823300000000   0.7161156700000000  0.0555121800000000  0.3913823300000000   0.2838843300000000  0.5555121800000000  0.1086176700000000   0.2505505200000000  0.7468845300000000  0.1548273200000000   0.7494494800000000  0.2468845300000000  0.3451726800000000   0.7494494800000000  0.2531154700000000  0.8451726800000000   0.2505505200000000  0.7531154700000000  0.6548273200000000   0.3812179200000000  0.7032393699999999  0.9637298200000000   0.6187820800000000  0.2032393700000000  0.5362701800000000   0.6187820800000000  0.2967606300000000  0.0362701800000000   0.3812179200000000  0.7967606300000000  0.4637298200000000   0.2906865500000000  0.9715735300000000  0.2794830200000000   0.7093134500000000  0.4715735300000000  0.2205169800000000   0.7093134500000000  0.0284264700000000  0.7205169800000000   0.2906865500000000  0.5284264700000000  0.7794830200000000   0.2258106800000000  0.6651268600000000  0.0253429500000000   0.7741893200000000  0.1651268600000000  0.4746570500000000   0.7741893200000000  0.3348731400000000  0.9746570500000000   0.2258106800000000  0.8348731400000000  0.5253429500000000   0.1943139000000000  0.3966063800000000  0.7362297700000000   0.8056861000000000  0.8966063800000000  0.7637702300000000   0.8056861000000000  0.6033936200000001  0.2637702300000000   0.1943139000000000  0.1033936200000000  0.2362297700000000   0.3619115800000000  0.6102927100000000  0.3743822700000000   0.6380884200000000  0.1102927100000000  0.1256177300000000   0.6380884200000000  0.3897072900000000  0.6256177300000000   0.3619115800000000  0.8897072900000000  0.8743822700000000   0.6125648800000000  0.8697771300000000  0.3543892700000000   0.3874351200000000  0.3697771300000000  0.1456107300000000   0.3874351200000000  0.1302228700000000  0.6456107300000000   0.6125648800000000  0.6302228700000000  0.8543892700000000   0.9630531700000000  0.6333063800000001  0.6294080000000000   0.0369468300000000  0.1333063800000000  0.8705920000000000   0.0369468300000000  0.3666936200000000  0.3705920000000000   0.9630531700000000  0.8666936199999999  0.1294080000000000vasp-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     2     2 0.000 0.000 0.000