# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28207217-f892-47b7-9d84-0b32a8a636f7/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 Cs3P7 / P4_1 (76) / materials id 541113](https://mdr.nims.go.jp/datasets/c7c4ad5a-887d-4860-a593-376dc5195101)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  28</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/POSCAR-unitcell Cs P   1.0     9.0100049200000001   -0.0000000300000000    0.0000000000000000     0.0000000300000000    9.0100049200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5411615400000009 Cs P  12  28Direct   0.7435466900000001  0.3753547300000000  0.9992472999999999   0.6246452700000000  0.7435466900000001  0.2492473000000000   0.3753547300000000  0.2564533100000000  0.7492472999999999   0.2564533100000000  0.6246452700000000  0.4992473000000000   0.4157312400000000  0.7347652000000000  0.8393435200000000   0.2652348000000000  0.4157312400000000  0.0893435200000000   0.7347652000000000  0.5842687600000001  0.5893435200000000   0.5842687600000001  0.2652348000000000  0.3393435200000000   0.0178203500000000  0.8298176900000001  0.9975925500000000   0.1701823100000000  0.0178203500000000  0.2475925500000000   0.8298176900000001  0.9821796500000000  0.7475925500000000   0.9821796500000000  0.1701823100000000  0.4975925500000000   0.7879514500000000  0.6083622300000000  0.8118932000000000   0.3916377700000000  0.7879514500000000  0.0618932000000000   0.6083622300000000  0.2120485500000000  0.5618932000000000   0.2120485500000000  0.3916377700000000  0.3118932000000000   0.4413621100000000  0.0952755400000000  0.9421613200000000   0.9047244600000000  0.4413621100000000  0.1921613200000000   0.0952755400000000  0.5586378900000000  0.6921613200000001   0.5586378900000000  0.9047244600000000  0.4421613200000000   0.1089251300000000  0.4796629100000000  0.8919004699999999   0.5203370899999999  0.1089251300000000  0.1419004700000000   0.4796629100000000  0.8910748700000000  0.6419004699999999   0.8910748700000000  0.5203370899999999  0.3919004700000000   0.3510328400000000  0.0268521600000000  0.0584171700000000   0.9731478400000000  0.3510328400000000  0.3084171700000000   0.0268521600000000  0.6489671600000000  0.8084171700000000   0.6489671600000000  0.9731478400000000  0.5584171700000000   0.6215230899999999  0.7900326500000000  0.0324045900000000   0.2099673500000000  0.6215230899999999  0.2824045900000000   0.7900326500000000  0.3784769100000000  0.7824045900000001   0.3784769100000000  0.2099673500000000  0.5324045900000001   0.9946728900000000  0.3454045200000000  0.7032798499999999   0.6545954800000000  0.9946728900000000  0.9532798500000000   0.3454045200000000  0.0053271100000000  0.4532798500000000   0.0053271100000000  0.6545954800000000  0.2032798500000000   0.0058489300000000  0.2906278200000000  0.8389600400000000   0.7093721800000000  0.0058489300000000  0.0889600400000000   0.2906278200000000  0.9941510700000000  0.5889600400000000   0.9941510700000000  0.7093721800000000  0.3389600400000000vasp-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     2     1 0.000 0.000 0.000