# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23834a9a-72bf-41d6-95d2-63309e96ee1a/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 Na3SrPCO7 / P2_1/m (11) / materials id 767431](https://mdr.nims.go.jp/datasets/cc793e87-c145-4c9e-af8b-1c46081c12be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Sr P C O   1.0     5.1638051799999998    0.0000000000000000    0.0328371600000000     0.0000000000000000    7.1889477700000004    0.0000000000000000    -0.0141859700000000    0.0000000000000000    9.3613146399999998 Na Sr P C O   6   2   2   2  14Direct   0.7618934500000000  0.2500000000000000  0.9195685300000001   0.2397518400000000  0.0026496300000000  0.7585069300000000   0.2397518400000000  0.4973503700000000  0.7585069300000000   0.7602481600000000  0.5026496300000001  0.2414930700000000   0.7602481600000000  0.9973503700000000  0.2414930700000000   0.2381065500000000  0.7500000000000000  0.0804314700000000   0.7617064700000000  0.7500000000000000  0.6175404700000000   0.2382935300000000  0.2500000000000000  0.3824595300000000   0.7005680500000000  0.2500000000000000  0.6062279900000000   0.2994319500000000  0.7500000000000000  0.3937720100000000   0.7391391800000000  0.7500000000000000  0.9351586400000000   0.2608608200000000  0.2500000000000000  0.0648413600000000   0.2773693500000000  0.2500000000000000  0.9268214400000000   0.9653348000000000  0.7500000000000000  0.8734453900000000   0.5287000500000000  0.7500000000000000  0.8590135700000000   0.8140586000000000  0.0764067000000000  0.6813051800000001   0.8140586000000000  0.4235933000000000  0.6813051800000001   0.4017530000000000  0.2500000000000000  0.6239277900000000   0.2417823500000000  0.7500000000000000  0.5583908500000000   0.7582176500000000  0.2500000000000000  0.4416091500000000   0.5982470000000000  0.7500000000000000  0.3760722100000000   0.1859414000000000  0.5764066999999999  0.3186948200000000   0.1859414000000000  0.9235933000000001  0.3186948200000000   0.4712999500000000  0.2500000000000000  0.1409864300000000   0.0346652000000000  0.2500000000000000  0.1265546100000000   0.7226306499999999  0.7500000000000000  0.0731785600000000vasp-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     4     3     2 0.000 0.000 0.000