# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a7ef445-ec15-4821-8c17-ee590a477a91/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 CsB3O5 / P2_1 (4) / materials id 3977](https://mdr.nims.go.jp/datasets/cdd70074-301a-4c68-9aba-13af2bf36e70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 B O Cs   1.0     5.8040526799999999    0.0000000000000000    0.0000006500000000     0.0000000000000000    8.4024254099999993    0.0000000000000000     0.0000011200000000    0.0000000000000000   10.0408492900000006 B O Cs  12  20   4Direct   0.9271289800000000  0.3524961700000000  0.6427709699999999   0.4271289200000000  0.1475038400000000  0.3572289600000000   0.0728710200000000  0.8524961700000000  0.8572290300000001   0.5728710800000000  0.6475038399999999  0.1427710400000000   0.9655872200000000  0.5709553199999999  0.8054335200000000   0.4655874100000000  0.9290449199999999  0.1945663900000000   0.7310774500000000  0.1232900100000000  0.5353627800000000   0.2310766800000000  0.3767108400000000  0.4646377500000000   0.2689225500000000  0.6232900100000001  0.9646372200000000   0.7689233200000000  0.8767108400000000  0.0353622500000000   0.0344127800000000  0.0709553200000000  0.6945664800000000   0.5344125900000001  0.4290449200000000  0.3054336100000000   0.8265292900000000  0.4670214900000000  0.7370246899999999   0.2619635600000000  0.7812906700000000  0.9344493900000000   0.2380366800000000  0.2187086800000000  0.4344491600000000   0.7619633200000000  0.7187086800000000  0.0655508400000000   0.4434325000000000  0.7703343499999999  0.2168265400000000   0.9434323999999999  0.7296653900000001  0.7831734200000000   0.5565675000000000  0.2703343500000000  0.2831734600000000   0.0565676000000000  0.2296653900000000  0.7168265800000000   0.6297117800000001  0.9863416600000000  0.1045214200000000   0.1297119300000000  0.5136582700000000  0.8954787000000000   0.3702882200000000  0.4863416600000000  0.3954785800000000   0.8702880700000000  0.0136582700000000  0.6045213000000000   0.1734707100000000  0.9670214900000000  0.7629753100000000   0.6734706300000000  0.5329786300000000  0.2370246000000000   0.0860120500000000  0.4429120400000000  0.5556352900000000   0.5860113300000001  0.0570877500000000  0.4443642500000000   0.9139879500000000  0.9429120400000000  0.9443647100000000   0.4139886700000000  0.5570877500000000  0.0556357500000000   0.7380364400000000  0.2812906700000000  0.5655506100000001   0.3265293700000000  0.0329786300000000  0.2629754000000000   0.4995741600000000  0.7282723500000000  0.6339944300000000   0.9995741600000000  0.7717276300000000  0.3660056200000000   0.5004258400000000  0.2282723500000000  0.8660055700000000   0.0004258400000000  0.2717276300000000  0.1339943800000000vasp-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