# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2d93f66-a179-43c1-babb-e68d7b2e0eb5/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 Na5SiP3 / P2_1/c (14) / materials id 5929](https://mdr.nims.go.jp/datasets/6614459c-bba1-4188-bdf3-d368c8c3fb6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 = 337.429300     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 Si P   1.0     7.8935454500000004    0.0000000000000000   -0.0121203200000000     0.0000000000000000    7.2649738700000004    0.0000000000000000    -7.7410235500000004    0.0000000000000000   13.0240732500000007 Na Si P  20   4  12Direct   0.9438935899999999  0.4922369400000000  0.7571815800000000   0.0561064100000000  0.9922369400000000  0.7428184200000000   0.0561064100000000  0.5077630600000000  0.2428184200000000   0.9438935899999999  0.0077630600000000  0.2571815800000000   0.5851847999999999  0.0151870300000000  0.9115665300000000   0.4148152000000000  0.5151870300000000  0.5884334700000000   0.4148152000000000  0.9848129700000000  0.0884334700000000   0.5851847999999999  0.4848129700000000  0.4115665300000000   0.2444198100000000  0.4716988600000000  0.0819134300000000   0.7555801900000000  0.9716988600000001  0.4180865700000000   0.7555801900000000  0.5283011399999999  0.9180865700000000   0.2444198100000000  0.0283011400000000  0.5819134300000000   0.6635786100000001  0.8446319200000000  0.7412501200000000   0.3364213900000000  0.3446319200000000  0.7587498800000000   0.3364213900000000  0.1553680800000000  0.2587498800000000   0.6635786100000001  0.6553680800000000  0.2412501200000000   0.3415468500000000  0.6633024199999999  0.9190421700000000   0.6584531499999999  0.1633024200000000  0.5809578300000000   0.6584531499999999  0.3366975800000000  0.0809578300000000   0.3415468500000000  0.8366975800000001  0.4190421700000000   0.9879026000000000  0.3616281900000000  0.4166089300000000   0.0120974000000000  0.8616281900000000  0.0833910700000000   0.0120974000000000  0.6383718100000000  0.5833910700000000   0.9879026000000000  0.1383718100000000  0.9166089300000000   0.2581288800000000  0.2582446100000000  0.9205350400000000   0.7418711200000000  0.7582446100000000  0.5794649599999999   0.7418711200000000  0.7417553900000000  0.0794649600000000   0.2581288800000000  0.2417553900000000  0.4205350400000000   0.7004708600000000  0.2296011900000000  0.7783474900000000   0.2995291400000000  0.7296011900000000  0.7216525100000000   0.2995291400000000  0.7703988100000000  0.2216525100000000   0.7004708600000000  0.2703988100000000  0.2783474900000000   0.0204177300000000  0.6808999900000000  0.4346086300000000   0.9795822700000000  0.1808999900000000  0.0653913700000000   0.9795822700000000  0.3191000100000000  0.5653913699999999   0.0204177300000000  0.8191000100000000  0.9346086300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2 0.000 0.000 0.000