# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7320340-65a8-4c97-acbe-916482960d4d/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 Ca3Ti2O7 / Cmc2_1 (36) / materials id 4163](https://mdr.nims.go.jp/datasets/a7f0debf-5100-4e26-8cb6-04b4b9c44d9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Ca Ti   1.0    19.2681334200000016    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3864556099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4503704300000004 O Ca Ti  28  12   8Direct   0.3868753500000000  0.5412857700000000  0.7877613300000000   0.1131246500000000  0.9587142300000000  0.2877613300000000   0.3868753500000000  0.4587142300000000  0.2877613300000000   0.1131246500000000  0.0412857700000000  0.7877613300000000   0.4164673500000000  0.0404195600000000  0.7054094500000000   0.0835326500000000  0.4595804400000000  0.2054094500000000   0.4164673500000000  0.9595804400000000  0.2054094500000000   0.0835326500000000  0.5404195600000000  0.7054094500000000   0.3019082800000000  0.1819527900000000  0.9758105900000000   0.1980917200000000  0.3180472100000000  0.4758105900000000   0.0000000000000000  0.8253333800000000  0.0152677000000000   0.0000000000000000  0.1746666200000000  0.5152677000000000   0.1980917200000000  0.6819527900000000  0.9758105900000000   0.3019082800000000  0.8180472100000000  0.4758105900000000   0.8868753500000000  0.0412857700000000  0.7877613300000000   0.6131246500000000  0.4587142300000000  0.2877613300000000   0.8868753500000000  0.9587142300000000  0.2877613300000000   0.6131246500000000  0.5412857700000000  0.7877613300000000   0.9164673500000000  0.5404195600000000  0.7054094500000000   0.5835326500000000  0.9595804400000000  0.2054094500000000   0.9164673500000000  0.4595804400000000  0.2054094500000000   0.5835326500000000  0.0404195600000000  0.7054094500000000   0.8019082800000000  0.6819527900000000  0.9758105900000000   0.6980917200000001  0.8180472100000000  0.4758105900000000   0.5000000000000000  0.3253333800000000  0.0152677000000000   0.5000000000000000  0.6746666200000000  0.5152677000000000   0.6980917200000001  0.1819527900000000  0.9758105900000000   0.8019082800000000  0.3180472100000000  0.4758105900000000   0.0000000000000000  0.2547947200000000  0.9583514100000000   0.0000000000000000  0.7452052800000000  0.4583514100000000   0.1876922100000000  0.7415672300000000  0.5419534400000000   0.3123077900000000  0.7584327700000000  0.0419534400000000   0.3123077900000000  0.2415672300000000  0.5419534400000000   0.1876922100000000  0.2584327700000000  0.0419534400000000   0.5000000000000000  0.7547947200000000  0.9583514100000000   0.5000000000000000  0.2452052800000000  0.4583514100000000   0.6876922100000000  0.2415672300000000  0.5419534400000000   0.8123077900000000  0.2584327700000000  0.0419534400000000   0.8123077900000000  0.7415672300000000  0.5419534400000000   0.6876922100000000  0.7584327700000000  0.0419534400000000   0.0998514300000000  0.2502676500000000  0.5064556600000000   0.4001485700000000  0.2497323500000000  0.0064556600000000   0.0998514300000000  0.7497323499999999  0.0064556600000000   0.4001485700000000  0.7502676500000001  0.5064556600000000   0.5998514300000000  0.7502676500000001  0.5064556600000000   0.9001485700000000  0.7497323499999999  0.0064556600000000   0.5998514300000000  0.2497323500000000  0.0064556600000000   0.9001485700000000  0.2502676500000000  0.5064556600000000vasp-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     1     4     4 0.000 0.000 0.000