# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/967ae6f7-83ad-408d-9f84-22564eb13dcb/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 Ca3InP3 / Pnma (62) / materials id 614572](https://mdr.nims.go.jp/datasets/2a85c786-0ee1-4f67-95c2-5e86e36ecfbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca In P   1.0    11.9239477100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1159137899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2931517400000008 Ca In P  12   4  12Direct   0.3457938100000000  0.7500000000000000  0.4953847800000000   0.2693139500000000  0.7500000000000000  0.2108569800000000   0.8457938100000000  0.7500000000000000  0.0046152200000000   0.1542061900000000  0.2500000000000000  0.9953847800000000   0.6542061900000000  0.2500000000000000  0.5046152200000000   0.9354881700000000  0.2500000000000000  0.6032492300000001   0.4354881700000000  0.2500000000000000  0.8967507700000000   0.0645118300000000  0.7500000000000000  0.3967507700000000   0.7306860500000000  0.2500000000000000  0.7891430200000000   0.2306860500000000  0.2500000000000000  0.7108569800000000   0.5645118300000000  0.7500000000000000  0.1032492300000000   0.7693139500000000  0.7500000000000000  0.2891430200000000   0.9484250800000000  0.2500000000000000  0.1995104700000000   0.5515749200000000  0.7500000000000000  0.6995104700000000   0.0515749200000000  0.7500000000000000  0.8004895300000000   0.4484250800000000  0.2500000000000000  0.3004895300000000   0.4490393400000000  0.2500000000000000  0.6314429699999999   0.0509606600000000  0.7500000000000000  0.1314429700000000   0.7442921300000001  0.2500000000000000  0.1279850800000000   0.7557078699999999  0.7500000000000000  0.6279850800000000   0.8948994900000000  0.2500000000000000  0.3880043600000000   0.3948994900000000  0.2500000000000000  0.1119956400000000   0.2442921300000000  0.2500000000000000  0.3720149200000000   0.1051005100000000  0.7500000000000000  0.6119956400000000   0.2557078700000000  0.7500000000000000  0.8720149200000000   0.9490393400000000  0.2500000000000000  0.8685570300000001   0.6051005100000000  0.7500000000000000  0.8880043600000000   0.5509606600000000  0.7500000000000000  0.3685570300000000vasp-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