# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd16084a-996f-483a-a135-17e171bed4e0/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 Na5Zr4Si3(PO8)3 / R32 (155) / materials id 686583](https://mdr.nims.go.jp/datasets/0eed4504-48dd-437b-b9ec-0ade8dbff79e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  15</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   9</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   9</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 Zr Si P O   1.0     9.0466929700000005    0.0000000000000000    0.0000000000000000    -4.5233464799999998    7.8346659200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.5120111999999999 Na Zr Si P O  15  12   9   9  72Direct   0.6666666700000000  0.3333333300000000  0.0817965300000000   0.6666666700000000  0.6917771600000000  0.8333333300000000   0.0251104900000000  0.3333333300000000  0.8333333300000000   0.3082228400000000  0.9748895100000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.9182034700000000   0.3333333300000000  0.6666666700000000  0.4151298600000000   0.3333333300000000  0.0251104900000000  0.1666666700000000   0.6917771600000000  0.6666666700000000  0.1666666700000000   0.9748895100000000  0.3082228400000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.2515368100000000   0.0000000000000000  0.0000000000000000  0.7484631900000001   0.0000000000000000  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0.1594822200000000   0.8148566200000000  0.9814738100000000  0.1594822200000000   0.4650461100000000  0.1358426500000000  0.2774068000000000   0.3530529800000000  0.8570781000000001  0.3339254000000000   0.6707965300000001  0.5349538899999999  0.2774068000000000   0.2940171700000000  0.4614470200000000  0.2236861100000000   0.6481404800000000  0.1481899600000000  0.1738511100000000   0.5385529800000000  0.8325701400000000  0.2236861100000000   0.1904114300000000  0.0197196400000000  0.3327412600000000   0.8293082100000000  0.8095885700000001  0.3327412600000000   0.5040251200000000  0.6469470200000000  0.3339254000000000   0.8641573499999999  0.3292034700000000  0.2774068000000000   0.9802803600000000  0.1706917900000000  0.3327412600000000   0.3726495000000000  0.5007631900000000  0.1096472200000000   0.1429219000000000  0.4959748800000000  0.3339254000000000   0.4992368100000000  0.8718863100000001  0.1096472200000000   0.1281136900000000  0.6273504999999999  0.1096472200000000   0.5349538899999999  0.6707965300000001  0.7225931999999999   0.1358426500000000  0.4650461100000000  0.7225931999999999   0.5184767100000001  0.8332838600000000  0.5071844500000000   0.3292034700000000  0.8641573499999999  0.7225931999999999   0.6851928500000000  0.1667161400000000  0.4928155500000000   0.8340965200000000  0.0393161700000000  0.5570194500000001   0.1667161400000000  0.6851928500000000  0.5071844500000000   0.8332838600000000  0.5184767100000001  0.4928155500000000   0.4815232900000000  0.3148071500000000  0.4928155500000000   0.1317127800000000  0.4691759800000000  0.6107401299999999   0.0197196400000000  0.1904114300000000  0.6672587400000001   0.3374631900000000  0.8682872200000000  0.6107401299999999   0.9606838300000000  0.7947803500000000  0.5570194500000001   0.3148071500000000  0.4815232900000000  0.5071844500000000   0.2052196500000000  0.1659034800000000  0.5570194500000001   0.8570781000000001  0.3530529800000000  0.6660746000000000   0.4959748800000000  0.1429219000000000  0.6660746000000000   0.1706917900000000  0.9802803600000000  0.6672587400000001   0.5308240200000001  0.6625368100000000  0.6107401299999999   0.6469470200000000  0.5040251200000000  0.6660746000000000   0.0393161700000000  0.8340965200000000  0.4429805500000000   0.8095885700000001  0.8293082100000000  0.6672587400000001   0.1659034800000000  0.2052196500000000  0.4429805500000000   0.7947803500000000  0.9606838300000000  0.4429805500000000vasp-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