# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a043186a-0730-4a66-a41e-f7d4a109e44a/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 Na3P11 / Pbcn (60) / materials id 473](https://mdr.nims.go.jp/datasets/5f6a39af-6efb-4cbf-bd4e-2a1d34404f04)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  88</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 P   1.0     9.7330356099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3656289000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2438456500000008 Na P  12  44Direct   0.5000000000000000  0.7419830100000000  0.7500000000000000   0.0000000000000000  0.7580169900000000  0.2500000000000000   0.5000000000000000  0.2580169900000000  0.2500000000000000   0.0000000000000000  0.2419830100000000  0.7500000000000000   0.2551968600000000  0.9992612700000000  0.0817102300000000   0.7551968600000000  0.5007387300000000  0.9182897700000000   0.2448031400000000  0.5007387300000000  0.5817102300000000   0.7448031399999999  0.9992612700000000  0.4182897700000000   0.7448031399999999  0.0007387300000000  0.9182897700000000   0.2448031400000000  0.4992612700000000  0.0817102300000000   0.7551968600000000  0.4992612700000000  0.4182897700000000   0.2551968600000000  0.0007387300000000  0.5817102300000000   0.5000000000000000  0.5001371999999999  0.7500000000000000   0.0000000000000000  0.9998628000000001  0.2500000000000000   0.5000000000000000  0.4998628000000000  0.2500000000000000   0.0000000000000000  0.0001372000000000  0.7500000000000000   0.1940465300000000  0.2379595900000000  0.2610816700000000   0.6940465300000001  0.2620404100000000  0.7389183300000000   0.3059534700000000  0.2620404100000000  0.7610816700000000   0.8059534699999999  0.2379595900000000  0.2389183300000000   0.8059534699999999  0.7620404100000000  0.7389183300000000   0.3059534700000000  0.7379595900000000  0.2610816700000000   0.6940465300000001  0.7379595900000000  0.2389183300000000   0.1940465300000000  0.7620404100000000  0.7610816700000000   0.1023418600000000  0.2063212500000000  0.0627394200000000   0.6023418600000000  0.2936787500000000  0.9372605800000000   0.3976581400000000  0.2936787500000000  0.5627394200000000   0.8976581400000000  0.2063212500000000  0.4372605800000000   0.8976581400000000  0.7936787500000000  0.9372605800000000   0.3976581400000000  0.7063212500000000  0.0627394200000000   0.6023418600000000  0.7063212500000000  0.4372605800000000   0.1023418600000000  0.7936787500000000  0.5627394200000000   0.0858715300000000  0.1166871400000000  0.3857838300000000   0.5858715299999999  0.3833128600000000  0.6142161700000000   0.4141284700000000  0.3833128600000000  0.8857838300000000   0.9141284700000000  0.1166871400000000  0.1142161700000000   0.9141284700000000  0.8833128600000000  0.6142161700000000   0.4141284700000000  0.6166871400000000  0.3857838300000000   0.5858715299999999  0.6166871400000000  0.1142161700000000   0.0858715300000000  0.8833128600000000  0.8857838300000000   0.0891722700000000  0.3928507600000000  0.3168812600000000   0.5891722699999999  0.1071492400000000  0.6831187400000001   0.4108277300000000  0.1071492400000000  0.8168812599999999   0.9108277300000001  0.3928507600000000  0.1831187400000000   0.9108277300000001  0.6071492400000000  0.6831187400000001   0.4108277300000000  0.8928507600000000  0.3168812600000000   0.5891722699999999  0.8928507600000000  0.1831187400000000   0.0891722700000000  0.6071492400000000  0.8168812599999999   0.5200755600000000  0.1385332700000000  0.9985608600000000   0.0200755600000000  0.3614667300000000  0.0014391400000000   0.9799244400000000  0.3614667300000000  0.4985608600000000   0.4799244400000000  0.1385332700000000  0.5014391400000000   0.4799244400000000  0.8614667300000001  0.0014391400000000   0.9799244400000000  0.6385332699999999  0.9985608600000000   0.0200755600000000  0.6385332699999999  0.5014391400000000   0.5200755600000000  0.8614667300000001  0.4985608600000000vasp-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     2     2     2 0.000 0.000 0.000