# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4414022-6ffa-4e7c-a6eb-052072007e4b/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 NdTiCdSbO7 / P4_122 (91) / materials id 39419](https://mdr.nims.go.jp/datasets/9c346ca1-290c-44d1-bfbd-baa63f9d71f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   4</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 Cd Nd O Sb Ti   1.0     7.2793105300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2793105300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3522090700000007 Cd Nd O Sb Ti   4   4  28   4   4Direct   0.5000000000000000  0.7357070100000001  0.0000000000000000   0.5000000000000000  0.2642929900000000  0.5000000000000000   0.7357070100000001  0.5000000000000000  0.7500000000000000   0.2642929900000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7382664600000000  0.0000000000000000   0.2617335400000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2617335400000000  0.5000000000000000   0.7382664600000000  0.0000000000000000  0.7500000000000000   0.2622064200000000  0.7377935799999999  0.1250000000000000   0.5555635999999999  0.9465875200000000  0.3693665900000000   0.7377935799999999  0.2622064200000000  0.6250000000000000   0.9545858000000000  0.9545858000000000  0.3750000000000000   0.0534124800000000  0.4444364000000000  0.8806334099999999   0.0454142000000000  0.0454142000000000  0.8750000000000000   0.0454142000000000  0.9545858000000000  0.6250000000000000   0.2491719200000000  0.2359231700000000  0.0723071900000000   0.2359231700000000  0.2491719200000000  0.6776928099999999   0.2491719200000000  0.7640768300000000  0.4276928100000000   0.4490159300000000  0.4490159300000000  0.8750000000000000   0.4444364000000000  0.0534124800000000  0.8693665900000001   0.4444364000000000  0.9465875200000000  0.6306334099999999   0.5509840699999999  0.5509840699999999  0.3750000000000000   0.5555635999999999  0.0534124800000000  0.1306334100000000   0.5509840699999999  0.4490159300000000  0.1250000000000000   0.7508280800000000  0.7640768300000000  0.5723071900000001   0.7377935799999999  0.7377935799999999  0.8750000000000000   0.7640768300000000  0.2491719200000000  0.3223071900000000   0.7640768300000000  0.7508280800000000  0.1776928100000000   0.7508280800000000  0.2359231700000000  0.9276928100000000   0.9465875200000000  0.5555635999999999  0.3806334100000000   0.9465875200000000  0.4444364000000000  0.1193665900000000   0.9545858000000000  0.0454142000000000  0.1250000000000000   0.0534124800000000  0.5555635999999999  0.6193665900000001   0.2622064200000000  0.2622064200000000  0.3750000000000000   0.2359231700000000  0.7508280800000000  0.8223071900000000   0.4490159300000000  0.5509840699999999  0.6250000000000000   0.2441283300000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7558716700000000  0.5000000000000000   0.5000000000000000  0.2441283300000000  0.0000000000000000   0.7558716700000000  0.5000000000000000  0.2500000000000000   0.7614929800000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7614929800000000  0.5000000000000000   0.2385070200000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2385070200000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000