# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/978e6b17-2b52-4b68-a61c-01c7584028ed/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 Sr3(AlN2)2 / Pnna (52) / materials id 17129](https://mdr.nims.go.jp/datasets/b4fcb390-7d61-4d30-bfd9-67a76a34e830)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 N Al Sr   1.0     5.8863147299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9740902600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4997487799999991 N Al Sr  16   8  12Direct   0.4820515600000000  0.4033464000000000  0.1697725600000000   0.4820515600000000  0.0966536000000000  0.3302274400000000   0.0179484400000000  0.5966536000000000  0.1697725600000000   0.0179484400000000  0.9033464000000000  0.3302274400000000   0.5179484400000001  0.5966536000000000  0.8302274400000000   0.5179484400000001  0.9033464000000000  0.6697725600000000   0.9820515600000000  0.4033464000000000  0.8302274400000000   0.9820515600000000  0.0966536000000000  0.6697725600000000   0.1311866400000000  0.3536681700000000  0.3727200400000000   0.1311866400000000  0.1463318300000000  0.1272799600000000   0.3688133600000000  0.6463318300000001  0.3727200400000000   0.3688133600000000  0.8536681699999999  0.1272799600000000   0.8688133600000000  0.8536681699999999  0.8727200400000000   0.6311866400000000  0.3536681700000000  0.6272799600000001   0.6311866400000000  0.1463318300000000  0.8727200400000000   0.8688133600000000  0.6463318300000001  0.6272799600000001   0.8321654199999999  0.2500000000000000  0.7500000000000000   0.6678345800000001  0.7500000000000000  0.7500000000000000   0.1678345800000000  0.7500000000000000  0.2500000000000000   0.3321654200000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.2300391900000000   0.7500000000000000  0.5000000000000000  0.7300391900000001   0.7500000000000000  0.0000000000000000  0.7699608099999999   0.2500000000000000  0.5000000000000000  0.2699608100000000   0.2500000000000000  0.5000000000000000  0.5950809300000000   0.2500000000000000  0.0000000000000000  0.9049190700000000   0.7500000000000000  0.5000000000000000  0.4049190700000000   0.7500000000000000  0.0000000000000000  0.0950809300000000   0.3844963100000000  0.1546502800000000  0.5852563900000001   0.3844963100000000  0.3453497200000000  0.9147436100000000   0.1155036900000000  0.8453497200000000  0.5852563900000001   0.1155036900000000  0.6546502800000000  0.9147436100000000   0.6155036899999999  0.8453497200000000  0.4147436100000000   0.6155036899999999  0.6546502800000000  0.0852563900000000   0.8844963100000000  0.1546502800000000  0.4147436100000000   0.8844963100000000  0.3453497200000000  0.0852563900000000vasp-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     3     2     2 0.000 0.000 0.000