# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c407785e-9a35-456b-911c-beaeb43d860d/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 Na2Sr(PO3)4 / P4/nbm (125) / materials id 540951](https://mdr.nims.go.jp/datasets/01bc6a04-1d98-41d1-928a-c9d31ef473c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</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/POSCAR-unitcell Sr P Na O   1.0     9.8459841600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8459841600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0133628899999998 Sr P Na O   2   8   4  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2863696600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2863696600000000  0.0000000000000000   0.0000000000000000  0.7136303399999999  0.0000000000000000   0.7136303399999999  0.0000000000000000  0.0000000000000000   0.2136303400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2136303400000000  0.0000000000000000   0.5000000000000000  0.7863696600000000  0.0000000000000000   0.7863696600000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.3896067800000000  0.1103932200000000  0.1310045800000000   0.8896067800000000  0.3896067800000000  0.1310045800000000   0.1103932200000000  0.6103932200000000  0.1310045800000000   0.6103932200000000  0.8896067800000000  0.1310045800000000   0.3896067800000000  0.8896067800000000  0.8689954200000000   0.6103932200000000  0.1103932200000000  0.8689954200000000   0.1103932200000000  0.3896067800000000  0.8689954200000000   0.8896067800000000  0.6103932200000000  0.8689954200000000   0.9381839900000000  0.7880585400000000  0.2294195300000000   0.2119414600000000  0.9381839900000000  0.2294195300000000   0.7880585400000000  0.0618160100000000  0.2294195300000000   0.0618160100000000  0.2119414600000000  0.2294195300000000   0.9381839900000000  0.2119414600000000  0.7705804700000000   0.0618160100000000  0.7880585400000000  0.7705804700000000   0.7880585400000000  0.9381839900000000  0.7705804700000000   0.2119414600000000  0.0618160100000000  0.7705804700000000   0.5618160100000000  0.7119414600000000  0.7705804700000000   0.2880585400000000  0.5618160100000000  0.7705804700000000   0.7119414600000000  0.4381839900000000  0.7705804700000000   0.4381839900000000  0.2880585400000000  0.7705804700000000   0.5618160100000000  0.2880585400000000  0.2294195300000000   0.4381839900000000  0.7119414600000000  0.2294195300000000   0.7119414600000000  0.5618160100000000  0.2294195300000000   0.2880585400000000  0.4381839900000000  0.2294195300000000vasp-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     2     2     4 0.000 0.000 0.000