# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5630e50-1042-4f9f-9b76-305ae7ea7cf0/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 Sr4NbAlO8 / P2_1/c (14) / materials id 558114](https://mdr.nims.go.jp/datasets/f6c8a68d-69a4-453c-a824-ef8822115bbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</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 Sr Nb Al O   1.0     7.1573206999999996    0.0000000000000000    0.0054673500000000     0.0000000000000000    5.8270283599999999    0.0000000000000000    -2.5592081900000001    0.0000000000000000   19.4994783600000012 Sr Nb Al O  16   4   4  32Direct   0.4995939100000000  0.2501670000000000  0.1346349100000000   0.7119006400000000  0.7200121800000000  0.0462150800000000   0.0255342500000000  0.7474137199999999  0.4035518000000000   0.2880993600000000  0.2200121800000000  0.4537849200000000   0.5004060900000000  0.7501670000000000  0.3653650900000000   0.8625348800000000  0.2889822500000000  0.7909444800000001   0.7119006400000000  0.7799878200000000  0.5462150800000001   0.8625348800000000  0.2110177500000000  0.2909444800000000   0.4995939100000000  0.2498330000000000  0.6346349099999999   0.9744657500000000  0.2525862800000000  0.5964482000000000   0.5004060900000000  0.7498330000000000  0.8653650900000001   0.0255342500000000  0.7525862800000001  0.9035518000000000   0.2880993600000000  0.2799878200000000  0.9537849200000000   0.1374651200000000  0.7889822500000000  0.7090555199999999   0.9744657500000000  0.2474137200000000  0.0964482000000000   0.1374651200000000  0.7110177500000000  0.2090555200000000   0.6611174200000001  0.7397957900000001  0.2109779500000000   0.6611174200000001  0.7602042099999999  0.7109779500000000   0.3388825800000000  0.2602042100000000  0.7890220500000000   0.3388825800000000  0.2397957900000000  0.2890220500000000   0.7326904800000000  0.2181496100000000  0.9432247200000000   0.7326904800000000  0.2818503900000000  0.4432247200000000   0.2673095200000000  0.7181496100000000  0.5567752800000000   0.2673095200000000  0.7818503900000000  0.0567752800000000   0.9409271500000000  0.1565705800000000  0.4216475800000000   0.2485923400000000  0.4161744000000000  0.5568151900000000   0.5079944900000000  0.4817342400000000  0.7435175900000000   0.1778222200000000  0.2784612600000000  0.2041632300000000   0.4920055100000000  0.9817342400000000  0.7564824100000000   0.0590728500000000  0.6565705800000000  0.0783524200000000   0.2093218100000000  0.4641335700000000  0.3404170700000000   0.7906781899999999  0.9641335700000000  0.1595829300000000   0.6606201899999999  0.3033470600000000  0.0228733800000000   0.4510174200000000  0.7943265100000000  0.6249872900000000   0.2011051500000000  0.5161051300000000  0.8200470100000000   0.7514076600000000  0.9161744000000001  0.9431848100000000   0.2093218100000000  0.0358664300000000  0.8404170700000000   0.8221777800000000  0.7215387400000000  0.7958367700000000   0.4920055100000000  0.5182657600000000  0.2564824100000000   0.6606201899999999  0.1966529400000000  0.5228733800000001   0.9409271500000000  0.3434294200000000  0.9216475800000000   0.2011051500000000  0.9838948700000000  0.3200470100000000   0.7514076600000000  0.5838255999999999  0.4431848100000000   0.5489825800000000  0.2943265100000000  0.8750127100000000   0.5489825800000000  0.2056734900000000  0.3750127100000000   0.7988948499999999  0.0161051300000000  0.6799529900000000   0.0590728500000000  0.8434294200000000  0.5783524200000000   0.2485923400000000  0.0838256000000000  0.0568151900000000   0.5079944900000000  0.0182657600000000  0.2435175900000000   0.3393798100000000  0.8033470600000000  0.4771266200000000   0.3393798100000000  0.6966529400000000  0.9771266199999999   0.7906781899999999  0.5358664300000000  0.6595829300000000   0.7988948499999999  0.4838948700000000  0.1799529900000000   0.8221777800000000  0.7784612600000000  0.2958367700000000   0.4510174200000000  0.7056734900000000  0.1249872900000000   0.1778222200000000  0.2215387400000000  0.7041632300000000vasp-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     3     1 0.000 0.000 0.000