# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e6ef29d-0db5-4550-91b7-0064a0fa1038/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 PrGeBO5 / P3_1 (144) / materials id 559590](https://mdr.nims.go.jp/datasets/3d28563f-17dd-408f-9477-f42a26c7cc4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  18</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  90</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 Pr Ge B O   1.0    12.0643673800000002    0.0000000100000000    0.0000000000000000    -6.0321837000000000   10.4480486199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7610723799999999 Pr Ge B O   9   9   9  45Direct   0.6108188100000000  0.8056662999999999  0.6615634699999999   0.1943337000000000  0.8051524900000000  0.9948968100000000   0.5278002899999998  0.0564053100000000  0.3314645300000000   0.5286050200000000  0.4721997100000000  0.9981312000000000   0.2771223100000000  0.1371621400000000  0.6588190199999999   0.1948475100000000  0.3891811900000000  0.3282301400000000   0.8600398200000000  0.7228776900000000  0.3254856800000000   0.8628378600000000  0.1399601800000000  0.9921523500000000   0.9435946900000000  0.4713949800000000  0.6647978700000000   0.2805706100000000  0.1417469700000000  0.1590138000000000   0.8582530300000000  0.1388236300000000  0.4923471300000000   0.6133991200000000  0.8082106200000000  0.1606312300000000   0.1948115100000000  0.3866008800000000  0.8272979000000000   0.1917893800000000  0.8051884900000000  0.4939645600000000   0.5277864900000000  0.0529445000000000  0.8328054300000001   0.5251579900000001  0.4722135100000000  0.4994721000000000   0.9470555000000001  0.4748420100000000  0.1661387700000000   0.8611763700000000  0.7194293899999999  0.8256804700000000   0.5937807100000000  0.2883583600000000  0.6316764800000000   0.3785242500000000  0.7400348400000001  0.3659273800000000   0.7116416400000001  0.3054223400000000  0.9650098100000000   0.3615106000000000  0.6214757500000000  0.0325940400000000   0.0456978200000000  0.9723904300000000  0.9537344100000000   0.0276095700000000  0.0733073900000000  0.2870677400000000   0.6945776600000000  0.4062192900000000  0.2983431500000000   0.9266926100000000  0.9543021800000000  0.6204010799999999   0.2599651600000000  0.6384894000000000  0.6992607100000000   0.8965848500000000  0.6412171200000000  0.6440945600000000   0.0343065700000000  0.4502828400000000  0.3451425600000000   0.4087050900000000  0.4245291300000000  0.3190392600000000   0.1809968700000000  0.4962809900000000  0.6651469700000000   0.5137702000000000  0.3506442700000000  0.6636984500000001   0.4159762700000000  0.9656934300000000  0.0118092300000000   0.6331858200000000  0.2947504600000000  0.4263566800000000   0.5160074700000000  0.8389777100000000  0.3255898700000000   0.8295750500000000  0.8166185100000000  0.6614431199999999   0.7463721400000001  0.6410114800000000  0.0046728900000000   0.9658567500000000  0.9614539100000000  0.4145638200000000   0.8946393400000000  0.2536278600000000  0.6713395600000001   0.8445713400000000  0.0146166500000000  0.6524804500000000   0.9870434800000000  0.1704249500000000  0.3281097900000000   0.1610222900000000  0.6770297400000000  0.6589232000000000   0.6557320099999999  0.5050209500000000  0.3390394000000000   0.3229702600000000  0.4839925300000000  0.9922565300000000   0.6615646399999999  0.3668141800000000  0.0930233500000000   0.7052495400000001  0.3384353600000000  0.7596900200000000   0.5037190100000000  0.6847158799999999  0.9984803000000000   0.3721141200000000  0.7028347900000000  0.5728374300000000   0.0783426200000000  0.3138735800000000  0.0063670900000000   0.8492889200000000  0.3442679900000000  0.0057060700000000   0.5754708700000000  0.9841759700000000  0.6523725899999999   0.5497171599999999  0.5840237300000000  0.6784758900000001   0.0385460900000000  0.0044028500000000  0.7478971500000000   0.9955971500000000  0.0341432500000000  0.0812304900000000   0.6493557300000000  0.1631259200000000  0.9970317800000000   0.6978390999999999  0.9202060000000000  0.9802227100000001   0.8368740800000000  0.4862298000000000  0.3303651100000000   0.3587828800000000  0.2553677300000000  0.9774279000000000   0.4949790500000000  0.1507110800000000  0.6723727300000000   0.3307206500000000  0.6278858800000000  0.2395041000000000   0.2355309500000000  0.9216573800000000  0.6730337600000000   0.1833814900000000  0.0129565200000000  0.9947764500000000   0.2223668900000000  0.3021609000000000  0.6468893800000000   0.2971652100000000  0.6692793500000001  0.9061707700000000   0.0797940000000000  0.7776331100000000  0.3135560400000000   0.6861264200000000  0.7644690500000000  0.3397004200000000   0.7446322700000000  0.1034151500000000  0.3107612300000000   0.3589885200000000  0.1053606600000000  0.3380062200000000   0.0158240300000000  0.5912949100000000  0.9857059200000000   0.3152841200000000  0.8190031300000000  0.3318136300000000   0.1700453000000000  0.1554286600000000  0.3191471200000000   0.9853833500000000  0.8299547000000000  0.9858137900000000vasp-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     3 0.000 0.000 0.000