# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f77505f5-42de-403e-ba33-28423e80950c/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 Sr3InP3 / Pnma (62) / materials id 616026](https://mdr.nims.go.jp/datasets/402f0d83-92f8-4467-a3d5-7f9588fd798a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</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 = 331.552000     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 = 331.552000     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 Sr In P   1.0    12.8244145599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2977380199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6271434399999993 Sr In P  12   4  12Direct   0.6412993200000000  0.7500000000000000  0.5045394999999999   0.7769746900000000  0.2500000000000000  0.2962591000000000   0.8587006800000000  0.2500000000000000  0.0045395000000000   0.1412993200000000  0.7500000000000000  0.9954605000000000   0.9238079700000000  0.7500000000000000  0.6054935900000000   0.3587006800000000  0.2500000000000000  0.4954605000000000   0.7230253099999999  0.7500000000000000  0.7962591000000000   0.4238079700000000  0.7500000000000000  0.8945064100000000   0.5761920300000001  0.2500000000000000  0.1054935900000000   0.0761920300000000  0.2500000000000000  0.3945064100000000   0.2769746900000000  0.2500000000000000  0.2037409000000000   0.2230253100000000  0.7500000000000000  0.7037409000000000   0.4492501100000000  0.7500000000000000  0.2989504900000000   0.9492501100000000  0.7500000000000000  0.2010495100000000   0.0507498900000000  0.2500000000000000  0.7989504900000000   0.5507498900000001  0.2500000000000000  0.7010495100000000   0.2594902500000000  0.7500000000000000  0.3713632800000000   0.5913077000000000  0.2500000000000000  0.8856950299999999   0.0913077000000000  0.2500000000000000  0.6143049700000001   0.4086923000000000  0.7500000000000000  0.1143049700000000   0.2405097500000000  0.2500000000000000  0.8713632800000000   0.5492510900000001  0.2500000000000000  0.3575036100000000   0.4507489100000000  0.7500000000000000  0.6424963900000000   0.9507489099999999  0.7500000000000000  0.8575036100000000   0.0492510900000000  0.2500000000000000  0.1424963900000000   0.7594902500000000  0.7500000000000000  0.1286367200000000   0.9086923000000000  0.7500000000000000  0.3856950300000000   0.7405097500000000  0.2500000000000000  0.6286367200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     5     1 0.000 0.000 0.000