# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a592740-8d69-41d9-a9e7-edc3e45d3db3/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 CsTi3P5O19 / Cm (8) / materials id 561121](https://mdr.nims.go.jp/datasets/fb204ed8-2c97-421f-9bfc-6bc252079184)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  76</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 Ti P O   1.0     9.3702638000000000    0.0000000000000000    0.0058202600000000     0.0000000000000000   14.2369456200000002    0.0000000000000000    -1.7221939600000000    0.0000000000000000    6.1082281199999997 Cs Ti P O   2   6  10  38Direct   0.8996065200000000  0.0000000000000000  0.4770234700000000   0.3996065200000000  0.5000000000000000  0.4770234700000000   0.6331595300000000  0.1232284400000000  0.8183465200000000   0.2339484100000000  0.0000000000000000  0.1566866400000000   0.6331595300000000  0.8767715600000000  0.8183465200000000   0.1331595300000000  0.6232284400000000  0.8183465200000000   0.7339484100000000  0.5000000000000000  0.1566866400000000   0.1331595300000000  0.3767715600000000  0.8183465200000000   0.5000813700000000  0.6852732000000000  0.0005837400000000   0.5000813700000000  0.3147268000000000  0.0005837400000000   0.3301897800000000  0.0000000000000000  0.6971973000000000   0.5363298500000000  0.8540266000000000  0.2696938500000000   0.5363298500000000  0.1459734000000000  0.2696938500000000   0.0000813700000000  0.1852732000000000  0.0005837400000000   0.0000813700000000  0.8147268000000000  0.0005837400000000   0.8301897800000000  0.5000000000000000  0.6971973000000000   0.0363298500000000  0.3540266000000000  0.2696938500000000   0.0363298500000000  0.6459733999999999  0.2696938500000000   0.4264080300000000  0.9107016900000000  0.7379356900000000   0.6208839500000001  0.1442318000000000  0.5104147299999999   0.6380053000000000  0.1121179300000000  0.1336164400000000   0.5741809200000000  0.7415240500000000  0.8577810600000000   0.3396544600000000  0.3381462000000000  0.8873127100000000   0.2266515300000000  0.0000000000000000  0.8489361900000000   0.3886717700000000  0.0947473500000000  0.2197889700000000   0.2294011800000000  0.0000000000000000  0.4604205400000000   0.6839849300000000  0.0000000000000000  0.8140332600000000   0.3886717700000000  0.9052526500000000  0.2197889700000000   0.5741809200000000  0.2584759500000000  0.8577810600000000   0.4977205500000000  0.2543500900000000  0.2143771600000000   0.5827980500000001  0.4040556500000000  0.0963054600000000   0.6380053000000000  0.8878820700000000  0.1336164400000000   0.6208839500000001  0.8557682000000000  0.5104147299999999   0.4264080300000000  0.0892983100000000  0.7379356900000000   0.3396544600000000  0.6618538000000000  0.8873127100000000   0.5827980500000001  0.5959443500000000  0.0963054600000000   0.4977205500000000  0.7456499100000000  0.2143771600000000   0.9264080299999999  0.4107016900000000  0.7379356900000000   0.1208839500000000  0.6442318000000000  0.5104147299999999   0.1380053000000000  0.6121179299999999  0.1336164400000000   0.0741809200000000  0.2415240500000000  0.8577810600000000   0.8396544600000000  0.8381462000000000  0.8873127100000000   0.7266515300000000  0.5000000000000000  0.8489361900000000   0.8886717700000000  0.5947473500000000  0.2197889700000000   0.7294011800000000  0.5000000000000000  0.4604205400000000   0.1839849300000000  0.5000000000000000  0.8140332600000000   0.8886717700000000  0.4052526500000000  0.2197889700000000   0.0741809200000000  0.7584759500000000  0.8577810600000000   0.9977205500000000  0.7543500900000000  0.2143771600000000   0.0827980500000000  0.9040556500000000  0.0963054600000000   0.1380053000000000  0.3878820700000000  0.1336164400000000   0.1208839500000000  0.3557682000000000  0.5104147299999999   0.9264080299999999  0.5892983100000000  0.7379356900000000   0.8396544600000000  0.1618538000000000  0.8873127100000000   0.0827980500000000  0.0959443500000000  0.0963054600000000   0.9977205500000000  0.2456499100000000  0.2143771600000000vasp-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     1     3 0.000 0.000 0.000