# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28cdad5f-5b1f-49b5-8dab-31c61c2feff5/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 Cs2I4O11 / P2_1/c (14) / materials id 572805](https://mdr.nims.go.jp/datasets/2bcdf09e-2ed9-46b7-9306-2e02d97f53ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  88</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 I O   1.0    12.6375392699999995    0.0000000000000000    0.0093809000000000     0.0000000000000000    7.3019500800000001    0.0000000000000000    -8.4465213200000004    0.0000000000000000   13.4891702599999999 Cs I O   8  16  44Direct   0.6237279499999999  0.2479531600000000  0.0595815300000000   0.8710451200000000  0.2482908900000000  0.4309560100000000   0.1289548800000000  0.7517091100000000  0.5690439899999999   0.3762720500000000  0.7479531600000000  0.4404184700000000   0.6237279499999999  0.2520468400000000  0.5595815300000000   0.8710451200000000  0.2517091100000000  0.9309560100000001   0.1289548800000000  0.7482908900000000  0.0690439900000000   0.3762720500000000  0.7520468400000000  0.9404184700000000   0.2646489500000000  0.2842353600000000  0.2659078100000000   0.7660213499999999  0.7715697200000000  0.9955688700000001   0.9855626800000000  0.0355319300000000  0.7389451499999999   0.5111541900000001  0.9961727700000000  0.7380167300000000   0.0144373200000000  0.9644680700000000  0.2610548500000000   0.7660213499999999  0.7284302800000000  0.4955688700000000   0.5111541900000001  0.5038272300000000  0.2380167300000000   0.9855626800000000  0.4644680700000000  0.2389451500000000   0.7353510500000000  0.7157646400000000  0.7340921899999999   0.0144373200000000  0.5355319300000000  0.7610548500000001   0.7353510500000000  0.7842353600000000  0.2340921900000000   0.4888458100000000  0.4961727700000000  0.7619832700000000   0.2646489500000000  0.2157646400000000  0.7659078100000000   0.4888458100000000  0.0038272300000000  0.2619832700000000   0.2339786500000000  0.2715697200000000  0.5044311299999999   0.2339786500000000  0.2284302800000000  0.0044311300000000   0.8827217800000000  0.0280688100000000  0.6045221500000000   0.6079161300000000  0.1149633700000000  0.2486216300000000   0.3379992900000000  0.1781125600000000  0.8984980300000001   0.9185107900000000  0.7528796600000001  0.7611837299999999   0.0814892100000000  0.2528796600000000  0.7388162700000001   0.6620007100000000  0.8218874400000000  0.1015019700000000   0.5591038800000000  0.7419507300000000  0.7186063600000000   0.7361231699999999  0.9648254500000000  0.7379740600000000   0.3920838700000000  0.6149633700000000  0.2513783700000000   0.8998694100000000  0.9177997400000000  0.0803075900000000   0.1172782200000000  0.5280688100000002  0.8954778500000000   0.4408961200000000  0.2580492700000000  0.2813936400000000   0.1117464400000000  0.8893295999999999  0.7542396000000000   0.7361231699999999  0.5351745500000000  0.2379740600000000   0.9185107900000000  0.7471203399999999  0.2611837300000000   0.1001305900000000  0.0822002600000000  0.9196924100000000   0.0814892100000000  0.2471203400000000  0.2388162700000000   0.1726907600000000  0.2021156300000000  0.5817586000000000   0.6624643000000000  0.9598620500000000  0.9199364100000000   0.8273092399999999  0.7978843700000000  0.4182414000000000   0.8882535600000000  0.3893296000000000  0.7457604000000000   0.3375357000000000  0.4598620500000000  0.5800635900000000   0.1001305900000000  0.4177997400000000  0.4196924100000000   0.8882535600000000  0.1106704000000000  0.2457604000000000   0.4408961200000000  0.2419507300000000  0.7813936400000000   0.8273092399999999  0.7021156300000000  0.9182414000000000   0.1172782200000000  0.9719311899999999  0.3954778500000000   0.3375357000000000  0.0401379500000000  0.0800635900000000   0.2638768300000000  0.4648254500000000  0.7620259400000000   0.6620007100000000  0.6781125600000000  0.6015019699999999   0.1117464400000000  0.6106704000000001  0.2542396000000000   0.4209153200000000  0.4562675600000000  0.1052215600000000   0.3920838700000000  0.8850366300000000  0.7513783700000000   0.8998694100000000  0.5822002600000000  0.5803075900000000   0.5790846800000000  0.9562675600000000  0.3947784400000000   0.8827217800000000  0.4719311900000000  0.1045221500000000   0.6079161300000000  0.3850366300000000  0.7486216299999999   0.3379992900000000  0.3218874400000000  0.3984980300000000   0.5591038800000000  0.7580492700000000  0.2186063600000000   0.1726907600000000  0.2978843700000000  0.0817586000000000   0.5790846800000000  0.5437324400000000  0.8947784400000000   0.6624643000000000  0.5401379500000000  0.4199364100000000   0.4209153200000000  0.0437324400000000  0.6052215599999999   0.2638768300000000  0.0351745500000000  0.2620259400000000vasp-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     2     3     1 0.000 0.000 0.000