# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbc71edc-61d6-4717-8e62-bacaa84a7208/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 Ta2Pb2O7 / Cmc2_1 (36) / materials id 755663](https://mdr.nims.go.jp/datasets/66d95ce4-e0d8-471b-87a8-f368fd22c1d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  56</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 Ta Pb O   1.0     3.9707995800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.0057509200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7730477300000000 Ta Pb O   8   8  28Direct   0.0000000000000000  0.1602905600000000  0.7465109999999999   0.0000000000000000  0.0554941700000000  0.2499829600000000   0.5000000000000000  0.3397094400000000  0.2465110000000000   0.5000000000000000  0.4445058300000000  0.7499829600000000   0.5000000000000000  0.6602905600000000  0.7465109999999999   0.5000000000000000  0.5554941700000000  0.2499829600000000   0.0000000000000000  0.8397094400000000  0.2465110000000000   0.0000000000000000  0.9445058300000000  0.7499829600000000   0.0000000000000000  0.2864999300000000  0.7530631500000000   0.0000000000000000  0.4437502200000000  0.2696493700000000   0.5000000000000000  0.2135000700000000  0.2530631500000000   0.5000000000000000  0.0562497800000000  0.7696493700000000   0.5000000000000000  0.7864999300000000  0.7530631500000000   0.5000000000000000  0.9437502200000000  0.2696493700000000   0.0000000000000000  0.7135000700000000  0.2530631500000000   0.0000000000000000  0.5562497800000000  0.7696493700000000   0.0000000000000000  0.0983142500000000  0.9651304100000000   0.0000000000000000  0.0011350200000000  0.4739823600000000   0.0000000000000000  0.2074211400000000  0.9848576200000000   0.0000000000000000  0.1046925500000000  0.4776633700000000   0.0000000000000000  0.2111729400000000  0.5197506500000000   0.0000000000000000  0.3497379400000000  0.2409104900000000   0.0000000000000000  0.4493336500000000  0.7148376300000000   0.5000000000000000  0.2888270600000000  0.0197506500000000   0.5000000000000000  0.0506663500000000  0.2148376300000000   0.5000000000000000  0.1502620600000000  0.7409104900000000   0.5000000000000000  0.4016857500000000  0.4651304100000000   0.5000000000000000  0.3953074500000000  0.9776633700000000   0.5000000000000000  0.4988649800000000  0.9739823600000000   0.5000000000000000  0.2925788600000000  0.4848576200000000   0.5000000000000000  0.5983142500000000  0.9651304100000000   0.5000000000000000  0.5011350200000000  0.4739823600000000   0.5000000000000000  0.7074211400000000  0.9848576200000000   0.5000000000000000  0.6046925500000000  0.4776633700000000   0.5000000000000000  0.7111729400000000  0.5197506500000000   0.5000000000000000  0.8497379400000000  0.2409104900000000   0.5000000000000000  0.9493336500000000  0.7148376300000000   0.0000000000000000  0.7888270600000000  0.0197506500000000   0.0000000000000000  0.5506663500000000  0.2148376300000000   0.0000000000000000  0.6502620600000000  0.7409104900000000   0.0000000000000000  0.9016857500000000  0.4651304100000000   0.0000000000000000  0.8953074500000000  0.9776633700000000   0.0000000000000000  0.9988649800000000  0.9739823600000000   0.0000000000000000  0.7925788600000000  0.4848576200000000vasp-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     5     1     3 0.000 0.000 0.000