# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90d1e6b9-912d-4606-89cb-4eff6d20e321/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 Sr2Al6O11 / Pnnm (58) / materials id 30906](https://mdr.nims.go.jp/datasets/ed40576e-1122-4659-8627-9b29e96d2f77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</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 = 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 Al Sr   1.0     4.8920857099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.8754788600000012    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4187710899999999 O Al Sr  44  24   8Direct   0.4758587100000000  0.2147348200000000  0.2626797000000000   0.9758587100000000  0.2852651800000000  0.2373203000000000   0.5241412900000000  0.7852651800000000  0.2626797000000000   0.0241412900000000  0.7147348200000000  0.2373203000000000   0.5241412900000000  0.7852651800000000  0.7373202999999999   0.0241412900000000  0.7147348200000000  0.7626797000000000   0.4758587100000000  0.2147348200000000  0.7373202999999999   0.9758587100000000  0.2852651800000000  0.7626797000000000   0.1486842000000000  0.5491797000000000  0.6631074200000000   0.6486841999999999  0.9508203000000000  0.8368925800000000   0.8513158000000001  0.4508203000000000  0.6631074200000000   0.3513158000000000  0.0491797000000000  0.8368925800000000   0.8513158000000001  0.4508203000000000  0.3368925800000000   0.3513158000000000  0.0491797000000000  0.1631074200000000   0.1486842000000000  0.5491797000000000  0.3368925800000000   0.6486841999999999  0.9508203000000000  0.1631074200000000   0.6705514500000000  0.9545108000000000  0.5000000000000000   0.1705514500000000  0.5454892000000000  0.0000000000000000   0.1778454500000000  0.9516102400000001  0.3424321800000000   0.3294485500000000  0.0454892000000000  0.5000000000000000   0.9925436000000000  0.1541387200000000  0.1791695700000000   0.4925436000000000  0.3458612800000000  0.3208304300000000   0.0074564000000000  0.8458612800000000  0.1791695700000000   0.5074563999999999  0.6541387200000000  0.3208304300000000   0.0074564000000000  0.8458612800000000  0.8208304300000000   0.5074563999999999  0.6541387200000000  0.6791695700000000   0.9925436000000000  0.1541387200000000  0.8208304300000000   0.4925436000000000  0.3458612800000000  0.6791695700000000   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0.4256356200000000  0.3211169200000000   0.0085212300000000  0.0743643800000000  0.1788830800000000   0.4914787700000000  0.5743643800000000  0.3211169200000000   0.9914787700000000  0.9256356200000000  0.1788830800000000   0.4914787700000000  0.5743643800000000  0.6788830800000001   0.9914787700000000  0.9256356200000000  0.8211169200000000   0.5085212299999999  0.4256356200000000  0.6788830800000001   0.0085212300000000  0.0743643800000000  0.8211169200000000   0.6181089300000000  0.2858887400000000  0.2057245000000000   0.1181089300000000  0.2141112600000000  0.2942755000000000   0.3818910700000000  0.7141112600000000  0.2057245000000000   0.8818910700000000  0.7858887400000000  0.2942755000000000   0.3818910700000000  0.7141112600000000  0.7942755000000000   0.8818910700000000  0.7858887400000000  0.7057245000000000   0.6181089300000000  0.2858887400000000  0.7942755000000000   0.1181089300000000  0.2141112600000000  0.7057245000000000   0.0000000000000000  0.5000000000000000  0.8331817200000000   0.5000000000000000  0.0000000000000000  0.6668182800000000   0.0000000000000000  0.5000000000000000  0.1668182800000000   0.5000000000000000  0.0000000000000000  0.3331817200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9583159200000000  0.6543562000000001  0.5000000000000000   0.4583159200000000  0.8456437999999999  0.0000000000000000   0.0416840800000000  0.3456438000000000  0.5000000000000000   0.5416840800000000  0.1543562000000000  0.0000000000000000   0.3822013100000000  0.8611962200000001  0.5000000000000000   0.8822013100000000  0.6388037799999999  0.0000000000000000   0.6177986900000000  0.1388037800000000  0.5000000000000000   0.1177986900000000  0.3611962200000000  0.0000000000000000vasp-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     4     1     2 0.000 0.000 0.000