# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6098a9cc-63af-4bd0-9c7d-d3bd5af6bba7/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 NaAlGeO4 / P2_1/c (14) / materials id 14511](https://mdr.nims.go.jp/datasets/e95c2250-6367-4e2c-8120-dfec58df9728)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Na Al Ge   1.0     8.8026277499999992    0.0000000000000000    0.0018197300000000     0.0000000000000000    8.2695759399999993    0.0000000000000000    -8.7711219699999994    0.0000000000000000   15.4596663900000006 O Na Al Ge  48  12  12  12Direct   0.0889228700000000  0.0300894700000000  0.6060048800000000   0.9110771300000000  0.5300894700000001  0.8939951200000000   0.9110771300000000  0.9699105300000000  0.3939951200000000   0.0889228700000000  0.4699105300000000  0.1060048800000000   0.6207073800000000  0.0233122300000000  0.9503543900000000   0.3792926200000000  0.5233122299999999  0.5496456100000000   0.3792926200000000  0.9766877700000000  0.0496456100000000   0.6207073800000000  0.4766877700000000  0.4503543900000000   0.7581445600000000  0.0228526100000000  0.6885496500000000   0.2418554400000000  0.5228526100000002  0.8114503500000000   0.2418554400000000  0.9771473899999999  0.3114503500000000   0.7581445600000000  0.4771473900000000  0.1885496500000000   0.0992161200000000  0.3553944600000000  0.6509688300000001   0.9007838800000000  0.8553944600000000  0.8490311699999999   0.9007838800000000  0.6446055399999999  0.3490311700000000   0.0992161200000000  0.1446055400000000  0.1509688300000000   0.7040662300000000  0.3518624500000000  0.9490357800000000   0.2959337700000000  0.8518624500000000  0.5509642200000000   0.2959337700000000  0.6481375500000000  0.0509642200000000   0.7040662300000000  0.1481375500000000  0.4490357800000000   0.3788727100000000  0.2267795500000000  0.6287955500000000   0.7048975100000000  0.3496683500000000  0.6448288700000000   0.2951024900000000  0.6503316500000000  0.3551711300000000   0.7048975100000000  0.1503316500000000  0.1448288700000000   0.0444442400000000  0.2315123000000000  0.9791004200000000   0.9555557600000000  0.7315123000000000  0.5208995800000000   0.9555557600000000  0.7684877000000000  0.0208995800000000   0.0444442400000000  0.2684877000000000  0.4791004200000000   0.4208401600000000  0.2674268200000000  0.9778282800000000   0.5791598400000000  0.7674268200000001  0.5221717200000000   0.5791598400000000  0.7325731799999999  0.0221717200000000   0.4208401600000000  0.2325731800000000  0.4778282800000000   0.0404269400000000  0.2416982000000000  0.7924646000000000   0.9595730600000000  0.7416982000000000  0.7075354000000000   0.9595730600000000  0.7583018000000000  0.2075354000000000   0.0404269400000000  0.2583018000000000  0.2924646000000000   0.7351565900000000  0.2608284200000000  0.3063760500000000   0.2648434100000000  0.7608284199999999  0.1936239500000000   0.2648434100000000  0.7391715800000001  0.6936239500000000   0.7351565900000000  0.2391715800000000  0.8063760500000000   0.3835904300000000  0.2788683700000000  0.3089901600000000   0.6164095700000001  0.7788683700000000  0.1910098400000000   0.6164095700000001  0.7211316300000000  0.6910098400000000   0.3835904300000000  0.2211316300000000  0.8089901600000000   0.3788727100000000  0.2732204500000000  0.1287955500000000   0.6211272900000000  0.7732204499999999  0.3712044500000000   0.6211272900000000  0.7267795500000001  0.8712044500000000   0.2951024900000000  0.8496683500000000  0.8551711300000000   0.2124810500000000  0.4753746600000000  0.9344989800000000   0.7875189499999999  0.9753746599999999  0.5655010200000000   0.7875189499999999  0.5246253400000001  0.0655010200000000   0.2124810500000000  0.0246253400000000  0.4344989800000000   0.1421839100000000  0.0327401200000000  0.9095104600000000   0.8578160900000000  0.5327401199999999  0.5904895400000000   0.8578160900000000  0.9672598800000000  0.0904895400000000   0.1421839100000000  0.4672598800000000  0.4095104600000000   0.5030104799999999  0.0435514700000000  0.7462067500000000   0.4969895200000000  0.5435514699999999  0.7537932500000000   0.4969895200000000  0.9564485300000000  0.2537932500000000   0.5030104799999999  0.4564485300000000  0.2462067500000000   0.8490626400000000  0.3346413300000000  0.9078779200000000   0.1509373600000000  0.8346413300000000  0.5921220800000000   0.1509373600000000  0.6653586700000000  0.0921220800000000   0.8490626400000000  0.1653586700000000  0.4078779200000000   0.4765799800000000  0.3306483900000000  0.5767827200000000   0.5234200200000000  0.8306483900000000  0.9232172800000000   0.5234200200000000  0.6693516100000000  0.4232172800000000   0.4765799800000000  0.1693516100000000  0.0767827200000000   0.1857183400000000  0.3297610000000000  0.7632085300000000   0.8142816600000000  0.8297610000000000  0.7367914700000000   0.8142816600000000  0.6702390000000000  0.2367914700000000   0.1857183400000000  0.1702390000000000  0.2632085300000000   0.5306496500000000  0.2172368300000000  0.9208331000000000   0.4693503500000000  0.7172368300000000  0.5791668999999999   0.4693503500000000  0.7827631700000000  0.0791669000000000   0.5306496500000000  0.2827631700000000  0.4208331000000000   0.1522276600000000  0.2229721100000000  0.5902790700000000   0.8477723400000000  0.7229721099999999  0.9097209300000000   0.8477723400000000  0.7770278900000001  0.4097209300000000   0.1522276600000000  0.2770278900000000  0.0902790700000000   0.8133929100000000  0.2179461300000000  0.7329836199999999   0.1866070900000000  0.7179461300000001  0.7670163800000001   0.1866070900000000  0.7820538700000000  0.2670163800000000   0.8133929100000000  0.2820538700000000  0.2329836200000000vasp-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     1 0.000 0.000 0.000