# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb755090-2c29-446c-b49c-c01272d0dfac/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 NaAlSiO4 / Pca2_1 (29) / materials id 560334](https://mdr.nims.go.jp/datasets/0e1be51e-b1e2-4396-8e53-c63afe83edbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Na Al Si O   1.0    10.3121055899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1836725599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0638017899999994 Na Al Si O   8   8   8  32Direct   0.4754951200000000  0.9515287500000000  0.2532060800000000   0.0245048800000000  0.9515287500000000  0.7532060800000000   0.2867070900000000  0.4432805100000000  0.5009465799999999   0.9754951200000000  0.0484712500000000  0.2532060800000000   0.7867070899999999  0.5567194900000000  0.5009465799999999   0.5245048800000001  0.0484712500000000  0.7532060800000000   0.2132929100000000  0.4432805100000000  0.0009465800000000   0.7132929100000001  0.5567194900000000  0.0009465800000000   0.7209273000000000  0.5465963700000001  0.7503471700000000   0.5268275900000000  0.9412423400000000  0.5024066899999999   0.9731724100000000  0.9412423400000000  0.0024066900000000   0.2790727000000000  0.4534036300000000  0.2503471700000000   0.4731724100000000  0.0587576600000000  0.0024066900000000   0.2209273000000000  0.4534036300000000  0.7503471700000000   0.0268275900000000  0.0587576600000000  0.5024066899999999   0.7790727000000000  0.5465963700000001  0.2503471700000000   0.0303292200000000  0.5575827000000000  0.3758625000000000   0.4696707800000000  0.5575827000000000  0.8758625000000000   0.2771344800000000  0.9540291500000000  0.6273140100000000   0.7771344800000000  0.0459708500000000  0.6273140100000000   0.2228655200000000  0.9540291500000000  0.1273140100000000   0.5303292200000000  0.4424173000000000  0.3758625000000000   0.7228655200000000  0.0459708500000000  0.1273140100000000   0.9696707800000000  0.4424173000000000  0.8758625000000000   0.2362760400000000  0.1253994800000000  0.7200370200000000   0.8170562600000000  0.4847684200000000  0.8508129900000000   0.2637239600000000  0.1253994800000000  0.2200370200000000   0.0084021600000000  0.6248688900000000  0.9661442400000000   0.0584799200000000  0.5134792600000000  0.7830288200000000   0.2555509200000000  0.6487035800000001  0.6512558300000000   0.9288678400000000  0.9860412600000000  0.6014768699999999   0.7637239600000000  0.8746005200000000  0.2200370200000000   0.6902918700000000  0.9623482200000000  0.5354915900000000   0.4415200800000000  0.5134792600000000  0.2830288200000000   0.8097081300000000  0.9623482200000000  0.0354915900000000   0.7444490800000000  0.3512964200000000  0.1512558300000000   0.9971492500000000  0.8556118500000001  0.4046696000000000   0.9415200800000000  0.4865207400000000  0.2830288200000000   0.2444490800000000  0.6487035800000001  0.1512558300000000   0.5584799200000000  0.4865207400000000  0.7830288200000000   0.1829437400000000  0.5152315800000000  0.3508129900000000   0.5084021599999999  0.3751311100000000  0.9661442400000000   0.7362760400000000  0.8746005200000000  0.7200370200000000   0.6829437400000000  0.4847684200000000  0.3508129900000000   0.9915978400000000  0.3751311100000000  0.4661442400000000   0.4971492500000000  0.1443881500000000  0.4046696000000000   0.0028507500000000  0.1443881500000000  0.9046696000000000   0.3170562600000000  0.5152315800000000  0.8508129900000000   0.4915978400000000  0.6248688900000000  0.4661442400000000   0.5028507500000000  0.8556118500000001  0.9046696000000000   0.0711321600000000  0.0139587400000000  0.1014768700000000   0.3097081300000000  0.0376517800000000  0.0354915900000000   0.7555509200000000  0.3512964200000000  0.6512558300000000   0.1902918700000000  0.0376517800000000  0.5354915900000000   0.5711321600000000  0.9860412600000000  0.1014768700000000   0.4288678400000000  0.0139587400000000  0.6014768699999999vasp-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     4     1 0.000 0.000 0.000