# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0869338f-44ee-44fa-aeec-923aa1ec33b6/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 SrLi2(SiN2)2 / Pa-3 (205) / materials id 978840](https://mdr.nims.go.jp/datasets/10ec1257-43e4-4be1-a594-7a30d0b71443)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Sr Li Si N   1.0    10.6995768600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6995768600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6995768600000005 Sr Li Si N  12  24  24  48Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2170445900000000  0.2170445900000000  0.2170445900000000   0.2829554100000000  0.7829554100000000  0.7170445900000000   0.7170445900000000  0.2829554100000000  0.7829554100000000   0.7829554100000000  0.7170445900000000  0.2829554100000000   0.7829554100000000  0.7829554100000000  0.7829554100000000   0.7170445900000000  0.2170445900000000  0.2829554100000000   0.2829554100000000  0.7170445900000000  0.2170445900000000   0.2170445900000000  0.2829554100000000  0.7170445900000000   0.2304741500000000  0.9718900700000001  0.1085949300000000   0.2695258500000000  0.0281099300000000  0.6085949300000000   0.7304741500000000  0.5281099299999998  0.8914050700000000   0.7695258500000000  0.4718900700000000  0.3914050700000000   0.1085949300000000  0.2304741500000000  0.9718900700000001   0.9718900700000001  0.1085949300000000  0.2304741500000000   0.3914050700000000  0.7695258500000000  0.4718900700000000   0.0281099300000000  0.6085949300000000  0.2695258500000000   0.6085949300000000  0.2695258500000000  0.0281099300000000   0.5281099299999998  0.8914050700000000  0.7304741500000000   0.8914050700000000  0.7304741500000000  0.5281099299999998   0.4718900700000000  0.3914050700000000  0.7695258500000000   0.7695258500000000  0.0281099300000000  0.8914050700000000   0.7304741500000000  0.9718900700000001  0.3914050700000000   0.2695258500000000  0.4718900700000000  0.1085949300000000   0.2304741500000000  0.5281099299999998  0.6085949300000000   0.8914050700000000  0.7695258500000000  0.0281099300000000   0.0281099300000000  0.8914050700000000  0.7695258500000000   0.6085949300000000  0.2304741500000000  0.5281099299999998   0.9718900700000001  0.3914050700000000  0.7304741500000000   0.3914050700000000  0.7304741500000000  0.9718900700000001   0.4718900700000000  0.1085949300000000  0.2695258500000000   0.1085949300000000  0.2695258500000000  0.4718900700000000   0.5281099299999998  0.6085949300000000  0.2304741500000000   0.4797961100000000  0.3702971600000000  0.2441322600000000   0.0202038900000000  0.6297028400000000  0.7441322600000000   0.9797961100000000  0.1297028400000000  0.7558677400000000   0.5202038900000000  0.8702971600000000  0.2558677400000000   0.2441322600000000  0.4797961100000000  0.3702971600000000   0.3702971600000000  0.2441322600000000  0.4797961100000000   0.2558677400000000  0.5202038900000000  0.8702971600000000   0.6297028400000000  0.7441322600000000  0.0202038900000000   0.7441322600000000  0.0202038900000000  0.6297028400000000   0.1297028400000000  0.7558677400000000  0.9797961100000000   0.7558677400000000  0.9797961100000000  0.1297028400000000   0.8702971600000000  0.2558677400000000  0.5202038900000000   0.5202038900000000  0.6297028400000000  0.7558677400000000   0.9797961100000000  0.3702971600000000  0.2558677400000000   0.0202038900000000  0.8702971600000000  0.2441322600000000   0.4797961100000000  0.1297028400000000  0.7441322600000000   0.7558677400000000  0.5202038900000000  0.6297028400000000   0.6297028400000000  0.7558677400000000  0.5202038900000000   0.7441322600000000  0.4797961100000000  0.1297028400000000   0.3702971600000000  0.2558677400000000  0.9797961100000000   0.2558677400000000  0.9797961100000000  0.3702971600000000   0.8702971600000000  0.2441322600000000  0.0202038900000000   0.2441322600000000  0.0202038900000000  0.8702971600000000   0.1297028400000000  0.7441322600000000  0.4797961100000000   0.2720120500000000  0.1236842400000000  0.9927446700000000   0.2279879500000000  0.8763157600000000  0.4927446700000000   0.7720120500000001  0.3763157600000000  0.0072553300000000   0.7279879499999999  0.6236842400000000  0.5072553300000000   0.9927446700000000  0.2720120500000000  0.1236842400000000   0.1236842400000000  0.9927446700000000  0.2720120500000000   0.5072553300000000  0.7279879499999999  0.6236842400000000   0.8763157600000000  0.4927446700000000  0.2279879500000000   0.4927446700000000  0.2279879500000000  0.8763157600000000   0.3763157600000000  0.0072553300000000  0.7720120500000001   0.0072553300000000  0.7720120500000001  0.3763157600000000   0.6236842400000000  0.5072553300000000  0.7279879499999999   0.7279879499999999  0.8763157600000000  0.0072553300000000   0.7720120500000001  0.1236842400000000  0.5072553300000000   0.2279879500000000  0.6236842400000000  0.9927446700000000   0.2720120500000000  0.3763157600000000  0.4927446700000000   0.0072553300000000  0.7279879499999999  0.8763157600000000   0.8763157600000000  0.0072553300000000  0.7279879499999999   0.4927446700000000  0.2720120500000000  0.3763157600000000   0.1236842400000000  0.5072553300000000  0.7720120500000001   0.5072553300000000  0.7720120500000001  0.1236842400000000   0.6236842400000000  0.9927446700000000  0.2279879500000000   0.9927446700000000  0.2279879500000000  0.6236842400000000   0.3763157600000000  0.4927446700000000  0.2720120500000000   0.2670311300000000  0.1258283300000000  0.4414377700000000   0.2329688700000000  0.8741716700000000  0.9414377700000000   0.7670311300000000  0.3741716700000000  0.5585622299999999   0.7329688700000000  0.6258283300000000  0.0585622300000000   0.4414377700000000  0.2670311300000000  0.1258283300000000   0.1258283300000000  0.4414377700000000  0.2670311300000000   0.0585622300000000  0.7329688700000000  0.6258283300000000   0.8741716700000000  0.9414377700000000  0.2329688700000000   0.9414377700000000  0.2329688700000000  0.8741716700000000   0.3741716700000000  0.5585622299999999  0.7670311300000000   0.5585622299999999  0.7670311300000000  0.3741716700000000   0.6258283300000000  0.0585622300000000  0.7329688700000000   0.7329688700000000  0.8741716700000000  0.5585622299999999   0.7670311300000000  0.1258283300000000  0.0585622300000000   0.2329688700000000  0.6258283300000000  0.4414377700000000   0.2670311300000000  0.3741716700000000  0.9414377700000000   0.5585622299999999  0.7329688700000000  0.8741716700000000   0.8741716700000000  0.5585622299999999  0.7329688700000000   0.9414377700000000  0.2670311300000000  0.3741716700000000   0.1258283300000000  0.0585622300000000  0.7670311300000000   0.0585622300000000  0.7670311300000000  0.1258283300000000   0.6258283300000000  0.4414377700000000  0.2329688700000000   0.4414377700000000  0.2329688700000000  0.6258283300000000   0.3741716700000000  0.9414377700000000  0.2670311300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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