# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a8b35d5-b878-43fc-ac06-f5b5dab77083/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 CsGa2P5O16 / Pc (7) / materials id 555006](https://mdr.nims.go.jp/datasets/2a5dd5ce-a521-4e63-b75c-c81cd2fa40f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ga P O   1.0     7.4776973299999998    0.0000000000000000   -0.0023253100000000     0.0000000000000000    9.2699840699999996    0.0000000000000000    -3.8865611900000001    0.0000000000000000    9.4898056700000009 Cs Ga P O   2   4  10  32Direct   0.0206550700000000  0.3023166700000000  0.2692611000000000   0.0206550700000000  0.6976833300000000  0.7692611000000000   0.0858051900000000  0.8687892900000000  0.3728855000000000   0.6435178600000000  0.3613544700000000  0.4793928900000000   0.0858051900000000  0.1312107100000000  0.8728855000000000   0.6435178600000000  0.6386455300000000  0.9793928900000000   0.8976724700000001  0.9153261200000000  0.0392726500000000   0.4991192500000000  0.9554009500000000  0.9991104900000000   0.7364001600000001  0.3733548100000000  0.8107460600000000   0.4467244100000000  0.7962911500000001  0.6387238200000001   0.7364001600000001  0.6266451900000001  0.3107460600000000   0.4008169400000000  0.6390427200000000  0.3826641600000000   0.4991192500000000  0.0445990500000000  0.4991104900000000   0.4467244100000000  0.2037088500000000  0.1387238200000000   0.4008169400000000  0.3609572800000000  0.8826641600000000   0.8976724700000001  0.0846738800000000  0.5392726500000000   0.6869104699999999  0.9943458200000000  0.9688280100000000   0.5241384800000000  0.2828546500000000  0.0300763300000000   0.8681380800000000  0.7533197700000001  0.0195811900000000   0.5307925000000000  0.9568994600000000  0.6430073300000000   0.7211233500000001  0.4362356000000000  0.6697013300000000   0.3272118900000000  0.9802498400000000  0.3840038200000000   0.5443742400000000  0.2689828300000000  0.2800315500000000   0.5177018799999999  0.6807145800000001  0.2888895800000000   0.5307925000000000  0.0431005400000000  0.1430073300000000   0.4968232800000000  0.2036610400000000  0.5281653399999999   0.3272118900000000  0.0197501600000000  0.8840038200000000   0.6869104699999999  0.0056541800000000  0.4688280100000000   0.7211233500000001  0.5637643999999999  0.1697013300000000   0.5241384800000000  0.7171453500000000  0.5300763300000000   0.0114396100000000  0.0328141300000000  0.4541619300000000   0.4072159900000000  0.4778334900000000  0.4093555200000000   0.4968232800000000  0.7963389600000000  0.0281653400000000   0.1997460200000000  0.6987615800000000  0.3164939700000000   0.1997460200000000  0.3012384200000000  0.8164939700000000   0.2287949200000000  0.7971567100000000  0.5739251000000001   0.8681380800000000  0.2466802300000000  0.5195811900000000   0.7874939900000000  0.5110384400000000  0.4253196700000000   0.8608647700000001  0.2402990200000000  0.8589012200000000   0.5443742400000000  0.7310171700000000  0.7800315500000000   0.9750591600000000  0.0380254000000000  0.6926415100000001   0.0114396100000000  0.9671858700000000  0.9541619300000000   0.8608647700000001  0.7597009800000000  0.3589012200000000   0.9750591600000000  0.9619746000000000  0.1926415100000000   0.4072159900000000  0.5221665099999999  0.9093555200000000   0.7874939900000000  0.4889615600000000  0.9253196700000000   0.5177018799999999  0.3192854200000000  0.7888895800000000   0.2287949200000000  0.2028432900000000  0.0739251000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     2 0.000 0.000 0.000