# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1d5d55d-36be-437d-b6d7-ed615c065836/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 Na3PO4 / P-42_1c (114) / materials id 4223](https://mdr.nims.go.jp/datasets/1f300c39-1b90-490c-a4ad-becb2d713950)

## 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>  48</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 P   1.0    10.8380659999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8380659999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7534366099999996 O Na P  32  24   8Direct   0.1036466600000000  0.3760927300000000  0.2026684200000000   0.1913182800000000  0.6059900800000000  0.8328258600000000   0.8086817200000000  0.3940099200000000  0.8328258600000000   0.3940099200000000  0.1913182800000000  0.1671741400000000   0.6059900800000000  0.8086817200000000  0.1671741400000000   0.1059900800000000  0.6913182800000000  0.3328258600000000   0.6913182800000000  0.8940099200000000  0.6671741400000000   0.3086817200000000  0.1059900800000000  0.6671741400000000   0.0816638700000000  0.1665778600000000  0.3608937900000000   0.1665778600000000  0.9183361300000000  0.6391062100000000   0.8334221400000000  0.0816638700000000  0.6391062100000000   0.9183361300000000  0.8334221400000000  0.3608937900000000   0.4183361300000000  0.6665778600000001  0.1391062100000000   0.5816638700000001  0.3334221400000000  0.1391062100000000   0.6665778600000001  0.5816638700000001  0.8608937900000000   0.3334221400000000  0.4183361300000000  0.8608937900000000   0.8940099200000000  0.3086817200000000  0.3328258600000000   0.3760927300000000  0.8963533400000000  0.7973315800000000   0.6239072700000000  0.1036466600000000  0.7973315800000000   0.8963533400000000  0.6239072700000000  0.2026684200000000   0.3963533400000000  0.8760927300000000  0.2973315800000000   0.6036466600000000  0.1239072700000000  0.2973315800000000   0.8760927300000000  0.6036466600000000  0.7026684200000000   0.1239072700000000  0.3963533400000000  0.7026684200000000   0.9850360400000000  0.2084911400000000  0.0241474900000000   0.2084911400000000  0.0149639600000000  0.9758525100000000   0.7915088600000000  0.9850360400000000  0.9758525100000000   0.2915088600000000  0.5149639600000000  0.5241474900000000   0.5149639600000000  0.7084911400000000  0.4758525100000000   0.4850360400000000  0.2915088600000000  0.4758525100000000   0.7084911400000000  0.4850360400000000  0.5241474900000000   0.0149639600000000  0.7915088600000000  0.0241474900000000   0.2842383500000000  0.7405967300000000  0.5402338800000002   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0508980400000000   0.0000000000000000  0.5000000000000000  0.9491019600000000   0.0000000000000000  0.5000000000000000  0.4491019600000000   0.9644314200000000  0.2575234700000000  0.6916312800000000   0.2575234700000000  0.0355685800000000  0.3083687200000000   0.7424765300000000  0.9644314200000000  0.3083687200000000   0.0355685800000000  0.7424765300000000  0.6916312800000000   0.5355685800000001  0.7575234700000000  0.8083687200000000   0.4644314200000000  0.2424765300000000  0.8083687200000000   0.7575234700000000  0.4644314200000000  0.1916312800000000   0.2424765300000000  0.5355685800000001  0.1916312800000000   0.7594032700000000  0.2157616500000000  0.0402338800000000   0.2157616500000000  0.2405967300000000  0.9597661199999999   0.7842383500000000  0.7594032700000000  0.9597661199999999   0.2405967300000000  0.7842383500000000  0.0402338800000000   0.7405967300000000  0.7157616500000000  0.4597661200000000   0.2594032700000000  0.2842383500000000  0.4597661200000000   0.7157616500000000  0.2594032700000000  0.5402338800000002   0.5000000000000000  0.0000000000000000  0.5508980400000000   0.2359346200000000  0.4854401100000000  0.7297882300000000   0.7640653800000000  0.5145598900000000  0.7297882300000000   0.5145598900000000  0.2359346200000000  0.2702117700000000   0.4854401100000000  0.7640653800000000  0.2702117700000000   0.9854401100000000  0.7359346200000000  0.2297882300000000   0.7359346200000000  0.0145598900000000  0.7702117700000000   0.2640653800000000  0.9854401100000000  0.7702117700000000   0.0145598900000000  0.2640653800000000  0.2297882300000000vasp-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     3 0.000 0.000 0.000