# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57673839-5e72-4cc1-ad32-cb1f4d0b39cc/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 Cu2P8Se3I2 / Pbcm (57) / materials id 570817](https://mdr.nims.go.jp/datasets/a03d495d-4115-438c-94c9-b3c921e90054)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 479.242400     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 Cu P Se I   1.0     9.0890351599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2031329500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7556488600000009 Cu P Se I   8  32  12   8Direct   0.4917748800000000  0.8781990200000001  0.7500000000000000   0.5082251200000000  0.3781990200000000  0.7500000000000000   0.3137535600000000  0.0761912800000000  0.7500000000000000   0.5082251200000000  0.1218009800000000  0.2500000000000000   0.4917748800000000  0.6218009799999999  0.2500000000000000   0.3137535600000000  0.4238087200000000  0.2500000000000000   0.6862464400000000  0.9238087200000000  0.2500000000000000   0.6862464400000000  0.5761912800000000  0.7500000000000000   0.7258663700000000  0.8340049600000000  0.1123410100000000   0.5651036899999999  0.6933041700000000  0.1088013900000000   0.9423249800000000  0.7436620500000000  0.5796287200000000   0.5651036899999999  0.8066958300000000  0.6088013900000000   0.6746193200000000  0.9329120300000000  0.9800335400000000   0.9423249800000000  0.7563379500000000  0.4203712800000000   0.5651036899999999  0.6933041700000000  0.3911986100000000   0.0576750200000000  0.2563379500000000  0.4203712800000000   0.0576750200000000  0.2563379500000000  0.0796287200000000   0.2741336300000000  0.1659950400000000  0.8876589900000000   0.3253806800000000  0.4329120300000000  0.9800335400000000   0.7258663700000000  0.6659950400000000  0.8876589900000000   0.7258663700000000  0.6659950400000000  0.6123410100000000   0.2741336300000000  0.3340049600000000  0.3876589900000000   0.4348963100000000  0.1933041700000000  0.1088013900000000   0.6746193200000000  0.5670879700000000  0.4800335400000000   0.3253806800000000  0.0670879700000000  0.4800335400000000   0.5651036899999999  0.8066958300000000  0.8911986100000000   0.0576750200000000  0.2436620500000000  0.5796287200000000   0.0576750200000000  0.2436620500000000  0.9203712800000000   0.2741336300000000  0.3340049600000000  0.1123410100000000   0.4348963100000000  0.3066958300000000  0.8911986100000000   0.3253806800000000  0.0670879700000000  0.0199664600000000   0.6746193200000000  0.5670879700000000  0.0199664600000000   0.6746193200000000  0.9329120300000000  0.5199664600000000   0.2741336300000000  0.1659950400000000  0.6123410100000000   0.4348963100000000  0.1933041700000000  0.3911986100000000   0.9423249800000000  0.7563379500000000  0.0796287200000000   0.3253806800000000  0.4329120300000000  0.5199664600000000   0.4348963100000000  0.3066958300000000  0.6088013900000000   0.9423249800000000  0.7436620500000000  0.9203712800000000   0.7258663700000000  0.8340049600000000  0.3876589900000000   0.3933832000000000  0.7500000000000000  0.5000000000000000   0.8892779000000000  0.5775424400000000  0.3926779300000000   0.1107221000000000  0.4224575600000000  0.6073220699999999   0.1107221000000000  0.0775424400000000  0.1073220700000000   0.1107221000000000  0.0775424400000000  0.3926779300000000   0.1107221000000000  0.4224575600000000  0.8926779300000000   0.6066168000000001  0.2500000000000000  0.5000000000000000   0.8892779000000000  0.5775424400000000  0.1073220700000000   0.8892779000000000  0.9224575600000000  0.6073220699999999   0.3933832000000000  0.7500000000000000  0.0000000000000000   0.8892779000000000  0.9224575600000000  0.8926779300000000   0.6066168000000001  0.2500000000000000  0.0000000000000000   0.7935824700000000  0.3816769700000000  0.7500000000000000   0.3974001400000000  0.9238477400000000  0.2500000000000000   0.6025998600000000  0.4238477400000000  0.2500000000000000   0.3974001400000000  0.5761522600000000  0.7500000000000000   0.2064175300000000  0.8816769700000000  0.7500000000000000   0.7935824700000000  0.1183230300000000  0.2500000000000000   0.6025998600000000  0.0761522600000000  0.7500000000000000   0.2064175300000000  0.6183230300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000