# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11d2a83d-3428-43af-b2b6-0e6c97ed8e9d/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 InSeI / I4_1/a (88) / materials id 505357](https://mdr.nims.go.jp/datasets/450c124d-f5f0-4acb-8189-07e537ac55a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 In Se I   1.0    18.3675216799999994    0.0000000600000000    0.0000000000000000    -0.0000000600000000   18.3675216799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1070145199999999 In Se I  32  32  32Direct   0.6385426800000000  0.2180415600000000  0.6147088100000000   0.7819584400000000  0.1385426800000000  0.8647088100000000   0.7180415600000001  0.3614573200000000  0.3647088100000000   0.8614573200000000  0.2819584400000000  0.1147088100000000   0.3614573200000000  0.2819584400000000  0.6352911900000000   0.2180415600000000  0.3614573200000000  0.3852911900000000   0.2819584400000000  0.1385426800000000  0.8852911900000000   0.1385426800000000  0.2180415600000000  0.1352911900000000   0.6972328700000000  0.1490488700000000  0.2457078100000000   0.8509511300000000  0.1972328700000000  0.4957078100000000   0.6490488700000000  0.3027671300000000  0.9957078100000000   0.8027671300000000  0.3509511300000000  0.7457078100000001   0.3027671300000000  0.3509511300000000  0.0042921900000000   0.1490488700000000  0.3027671300000000  0.7542921900000000   0.3509511300000000  0.1972328700000000  0.2542921900000000   0.1972328700000000  0.1490488700000000  0.5042921899999999   0.1385426800000000  0.7180415600000001  0.1147088100000000   0.2819584400000000  0.6385426800000000  0.3647088100000000   0.2180415600000000  0.8614573200000000  0.8647088100000000   0.3614573200000000  0.7819584400000000  0.6147088100000000   0.8614573200000000  0.7819584400000000  0.1352911900000000   0.7180415600000001  0.8614573200000000  0.8852911900000000   0.7819584400000000  0.6385426800000000  0.3852911900000000   0.6385426800000000  0.7180415600000001  0.6352911900000000   0.1972328700000000  0.6490488700000000  0.7457078100000001   0.3509511300000000  0.6972328700000000  0.9957078100000000   0.1490488700000000  0.8027671300000000  0.4957078100000000   0.3027671300000000  0.8509511300000000  0.2457078100000000   0.8027671300000000  0.8509511300000000  0.5042921899999999   0.6490488700000000  0.8027671300000000  0.2542921900000000   0.8509511300000000  0.6972328700000000  0.7542921900000000   0.6972328700000000  0.6490488700000000  0.0042921900000000   0.6241663300000000  0.2537555200000000  0.3647333300000000   0.7462444800000000  0.1241663300000000  0.6147333300000000   0.7537555200000000  0.3758336700000000  0.1147333300000000   0.8758336700000000  0.2462444800000000  0.8647333300000000   0.3758336700000000  0.2462444800000000  0.8852666700000000   0.2537555200000000  0.3758336700000000  0.6352666700000000   0.2462444800000000  0.1241663300000000  0.1352666700000000   0.1241663300000000  0.2537555200000000  0.3852666700000000   0.6606755700000000  0.3412501200000000  0.7444905900000001   0.6587498800000000  0.1606755700000000  0.9944905900000000   0.8412501200000000  0.3393244300000000  0.4944905900000000   0.8393244300000000  0.1587498800000000  0.2444905900000000   0.3393244300000000  0.1587498800000000  0.5055094099999999   0.3412501200000000  0.3393244300000000  0.2555094100000000   0.1587498800000000  0.1606755700000000  0.7555094099999999   0.1606755700000000  0.3412501200000000  0.0055094100000000   0.1241663300000000  0.7537555200000000  0.8647333300000000   0.2462444800000000  0.6241663300000000  0.1147333300000000   0.2537555200000000  0.8758336700000000  0.6147333300000000   0.3758336700000000  0.7462444800000000  0.3647333300000000   0.8758336700000000  0.7462444800000000  0.3852666700000000   0.7537555200000000  0.8758336700000000  0.1352666700000000   0.7462444800000000  0.6241663300000000  0.6352666700000000   0.6241663300000000  0.7537555200000000  0.8852666700000000   0.1606755700000000  0.8412501200000000  0.2444905900000000   0.1587498800000000  0.6606755700000000  0.4944905900000000   0.3412501200000000  0.8393244300000000  0.9944905900000000   0.3393244300000000  0.6587498800000000  0.7444905900000001   0.8393244300000000  0.6587498800000000  0.0055094100000000   0.8412501200000000  0.8393244300000000  0.7555094099999999   0.6587498800000000  0.6606755700000000  0.2555094100000000   0.6606755700000000  0.8412501200000000  0.5055094099999999   0.0212104300000000  0.6423374100000000  0.1979135500000000   0.8576625900000000  0.0212104300000000  0.9479135500000000   0.1423374100000000  0.9787895700000000  0.9479135500000000   0.9787895700000000  0.3576625900000000  0.1979135500000000   0.9787895700000000  0.8576625900000000  0.0520864500000000   0.1423374100000000  0.4787895700000000  0.3020864500000000   0.8576625900000000  0.5212104300000000  0.3020864500000000   0.0212104300000000  0.1423374100000000  0.0520864500000000   0.1402838600000000  0.5235076000000001  0.8340940900000000   0.9764924000000000  0.1402838600000000  0.5840940900000000   0.0235076000000000  0.8597161400000000  0.5840940900000000   0.8597161400000000  0.4764924000000000  0.8340940900000000   0.8597161400000000  0.9764924000000000  0.4159059100000000   0.0235076000000000  0.3597161400000000  0.6659059100000000   0.9764924000000000  0.6402838600000000  0.6659059100000000   0.1402838600000000  0.0235076000000000  0.4159059100000000   0.5212104300000000  0.1423374100000000  0.6979135500000000   0.3576625900000000  0.5212104300000000  0.4479135500000000   0.6423374100000000  0.4787895700000000  0.4479135500000000   0.4787895700000000  0.8576625900000000  0.6979135500000000   0.4787895700000000  0.3576625900000000  0.5520864500000000   0.6423374100000000  0.9787895700000000  0.8020864500000000   0.3576625900000000  0.0212104300000000  0.8020864500000000   0.5212104300000000  0.6423374100000000  0.5520864500000000   0.6402838600000000  0.0235076000000000  0.3340940900000000   0.4764924000000000  0.6402838600000000  0.0840940900000000   0.5235076000000001  0.3597161400000000  0.0840940900000000   0.3597161400000000  0.9764924000000000  0.3340940900000000   0.3597161400000000  0.4764924000000000  0.9159059100000000   0.5235076000000001  0.8597161400000000  0.1659059100000000   0.4764924000000000  0.1402838600000000  0.1659059100000000   0.6402838600000000  0.5235076000000001  0.9159059100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     1     2 0.000 0.000 0.000