# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/628c24ed-dc1d-4569-83f5-ff9fe28f5a9e/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 BaNa2Al4(SiO4)4 / Iba2 (45) / materials id 6875](https://mdr.nims.go.jp/datasets/f9cc3dcc-07e6-4199-b47e-13995920f506)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Si Ba   1.0     8.5420669900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0108646599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.8346790499999983 O Na Al Si Ba  64   8  16  16   4Direct   0.3790391600000000  0.3496311500000000  0.0305649000000000   0.6209608400000000  0.6503688500000000  0.0305649000000000   0.1209608400000000  0.8496311500000000  0.0305649000000000   0.8790391600000000  0.1503688500000000  0.0305649000000000   0.6270380000000000  0.3460986000000000  0.2736751700000000   0.3729620000000000  0.6539014000000001  0.2736751700000000   0.8729620000000000  0.8460986000000000  0.2736751700000000   0.1270380000000000  0.1539014000000000  0.2736751700000000   0.0498179500000000  0.6460046600000000  0.3117340600000000   0.9501820500000000  0.3539953400000000  0.3117340600000000   0.4501820500000000  0.1460046600000000  0.3117340600000000   0.5498179500000000  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0.2250448000000000  0.4286772800000000  0.5567802300000000   0.7749552000000000  0.5713227200000000  0.5567802300000000   0.2749552000000000  0.9286772800000000  0.5567802300000000   0.7250448000000000  0.0713227200000000  0.5567802300000000   0.2245578100000000  0.5886664300000000  0.7485757900000001   0.7754421900000000  0.4113335700000000  0.7485757900000001   0.2754421900000000  0.0886664300000000  0.7485757900000001   0.7245578100000001  0.9113335700000000  0.7485757900000001   0.4252709000000000  0.8556927200000000  0.9943660300000000   0.5747291000000000  0.1443072800000000  0.9943660300000000   0.2857889400000000  0.4898982700000000  0.9075161500000000   0.7142110600000000  0.5101017299999999  0.9075161500000000   0.2142110600000000  0.9898982700000000  0.9075161500000000   0.7857889400000000  0.0101017300000000  0.9075161500000000   0.4961999200000000  0.2115882600000000  0.6578805800000000   0.5038000800000000  0.7884117400000000  0.6578805800000000   0.0038000800000000  0.7115882600000000  0.6578805800000000   0.9961999200000000  0.2884117400000000  0.6578805800000000   0.9252709000000000  0.6443072800000000  0.9943660300000000   0.0747291000000000  0.3556927200000000  0.9943660300000000   0.4608383500000000  0.3248109000000000  0.4043209800000000   0.9608383500000000  0.1751891000000000  0.4043209800000000   0.5391616500000000  0.6751891000000000  0.4043209800000000   0.0391616500000000  0.8248109000000000  0.4043209800000000   0.9608383500000000  0.8248109000000000  0.9043209800000001   0.4608383500000000  0.6751891000000000  0.9043209800000001   0.0391616500000000  0.1751891000000000  0.9043209800000001   0.5391616500000000  0.3248109000000000  0.9043209800000001   0.0708900000000000  0.6873615700000000  0.0629665700000000   0.9291100000000000  0.3126384300000000  0.0629665700000000   0.7212772300000000  0.9471687300000000  0.3111358300000000   0.4291100000000000  0.1873615700000000  0.0629665700000000   0.2212772300000000  0.5528312700000000  0.3111358300000000   0.7787227700000000  0.4471687300000000  0.3111358300000000   0.2787227700000000  0.0528312700000000  0.3111358300000000   0.5708900000000000  0.8126384300000000  0.0629665700000000   0.5708900000000000  0.1873615700000000  0.5629665699999999   0.4291100000000000  0.8126384300000000  0.5629665699999999   0.2212772300000000  0.4471687300000000  0.8111358300000000   0.9291100000000000  0.6873615700000000  0.5629665699999999   0.7212772300000000  0.0528312700000000  0.8111358300000000   0.2787227700000000  0.9471687300000000  0.8111358300000000   0.7787227700000000  0.5528312700000000  0.8111358300000000   0.0708900000000000  0.3126384300000000  0.5629665699999999   0.5782843500000000  0.1945733900000000  0.2459547900000000   0.2346888500000000  0.5577998100000000  0.4972166000000000   0.7653111500000001  0.4422001900000000  0.4972166000000000   0.2653111500000000  0.0577998100000000  0.4972166000000000   0.7346888499999999  0.9422001900000000  0.4972166000000000   0.0782843500000000  0.3054266100000000  0.2459547900000000   0.9217156500000000  0.6945733900000000  0.2459547900000000   0.4217156500000000  0.8054266100000000  0.2459547900000000   0.0782843500000000  0.6945733900000000  0.7459547900000000   0.7346888499999999  0.0577998100000000  0.9972166000000000   0.2653111500000000  0.9422001900000000  0.9972166000000000   0.7653111500000001  0.5577998100000000  0.9972166000000000   0.2346888500000000  0.4422001900000000  0.9972166000000000   0.5782843500000000  0.8054266100000000  0.7459547900000000   0.4217156500000000  0.1945733900000000  0.7459547900000000   0.9217156500000000  0.3054266100000000  0.7459547900000000   0.5000000000000000  0.5000000000000000  0.1542246400000000   0.0000000000000000  0.0000000000000000  0.1542246400000000   0.0000000000000000  0.0000000000000000  0.6542246400000000   0.5000000000000000  0.5000000000000000  0.6542246400000000vasp-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     1 0.000 0.000 0.000