# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b360712-b1f2-4294-9a3c-fcaf4b9e7f21/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 SrAl4O7 / C2/c (15) / materials id 3788](https://mdr.nims.go.jp/datasets/74ea1d5e-bf50-42c6-b7f6-36ce32fd504b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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    13.0922560699999995    0.0000000000000000   -0.0442791000000000     0.0000000000000000    9.0503278999999992    0.0000000000000000    -1.5641736799999999    0.0000000000000000    5.3240336099999999 O Al Sr  28  16   4Direct   0.3095909600000000  0.0551088300000000  0.9075116100000000   0.6904090400000000  0.0551088300000000  0.5924883900000000   0.6904090400000000  0.9448911700000000  0.0924883900000000   0.3095909600000000  0.9448911700000000  0.4075116100000000   0.3762190800000000  0.2414973800000000  0.3335436500000000   0.6237809200000000  0.2414973800000000  0.1664563500000000   0.6237809200000000  0.7585026200000000  0.6664563500000000   0.3762190800000000  0.7585026200000000  0.8335436500000000   0.8820044300000001  0.9611543400000000  0.9533202100000000   0.1179955700000000  0.9611543400000000  0.5466797900000000   0.5000000000000000  0.0281547000000000  0.7500000000000000   0.5000000000000000  0.9718453000000000  0.2500000000000000   0.8820044300000001  0.0388456600000000  0.4533202100000000   0.1179955700000000  0.0388456600000000  0.0466797900000000   0.8095909600000000  0.5551088300000000  0.9075116100000000   0.1904090400000000  0.5551088300000000  0.5924883900000000   0.1904090400000000  0.4448911700000000  0.0924883900000000   0.8095909600000000  0.4448911700000000  0.4075116100000000   0.8762190800000000  0.7414973800000000  0.3335436500000000   0.1237809200000000  0.7414973800000000  0.1664563500000000   0.1237809200000000  0.2585026200000000  0.6664563500000000   0.8762190800000000  0.2585026200000000  0.8335436500000000   0.3820044300000000  0.4611543400000000  0.9533202100000000   0.6179955699999999  0.4611543400000000  0.5466797900000000   0.0000000000000000  0.5281547000000000  0.7500000000000000   0.0000000000000000  0.4718453000000000  0.2500000000000000   0.3820044300000000  0.5388456600000000  0.4533202100000000   0.6179955699999999  0.5388456600000000  0.0466797900000000   0.3793771600000000  0.0593124000000000  0.2413863400000000   0.6206228400000000  0.0593124000000000  0.2586136600000000   0.6206228400000000  0.9406876000000000  0.7586136600000000   0.3793771600000000  0.9406876000000000  0.7413863400000000   0.8318269500000000  0.9129634900000000  0.2041385700000000   0.1681730500000000  0.9129634900000000  0.2958614300000000   0.1681730500000000  0.0870365100000000  0.7958614300000000   0.8318269500000000  0.0870365100000000  0.7041385700000000   0.8793771600000000  0.5593124000000000  0.2413863400000000   0.1206228400000000  0.5593124000000000  0.2586136600000000   0.1206228400000000  0.4406876000000000  0.7586136600000000   0.8793771600000000  0.4406876000000000  0.7413863400000000   0.3318269500000000  0.4129634900000000  0.2041385700000000   0.6681730500000000  0.4129634900000000  0.2958614300000000   0.6681730500000000  0.5870365100000000  0.7958614300000000   0.3318269500000000  0.5870365100000000  0.7041385700000000   0.5000000000000000  0.6870451100000000  0.2500000000000000   0.5000000000000000  0.3129548900000000  0.7500000000000000   0.0000000000000000  0.1870451100000000  0.2500000000000000   0.0000000000000000  0.8129548900000000  0.7500000000000000vasp-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     4 0.000 0.000 0.000