# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/141ef7b8-d5fe-4308-9b23-38ac40453fea/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 Sm2Pb2O7 / P2_1/c (14) / materials id 778141](https://mdr.nims.go.jp/datasets/77160aec-71e8-48de-998b-249c1fbaa323)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 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 Sm Pb O   1.0     7.3357800099999997    0.0000000000000000   -0.1543499400000000     0.0000000000000000    6.9447349200000001    0.0000000000000000    -2.5896166200000001    0.0000000000000000   12.5658491899999998 Sm Pb O   8   8  28Direct   0.4689274100000000  0.0937128600000000  0.6496889600000000   0.5310725900000000  0.5937128600000000  0.8503110400000000   0.2923453400000000  0.3149727200000000  0.3903013700000000   0.7076546600000000  0.8149727200000000  0.1096986300000000   0.2923453400000000  0.1850272800000000  0.8903013700000000   0.7076546600000000  0.6850272800000000  0.6096986300000000   0.4689274100000000  0.4062871400000000  0.1496889600000000   0.5310725900000000  0.9062871400000000  0.3503110400000000   0.8014737900000000  0.0846189800000000  0.8934539900000000   0.1985262100000000  0.5846189800000000  0.6065460100000000   0.0585120200000000  0.8864524800000000  0.3906021900000000   0.9414879800000000  0.3864524800000000  0.1093978100000000   0.0585120200000000  0.6135475200000000  0.8906021900000000   0.9414879800000000  0.1135475200000000  0.6093978099999999   0.8014737900000000  0.4153810200000000  0.3934539900000000   0.1985262100000000  0.9153810200000000  0.1065460100000000   0.0060896700000000  0.3122355600000000  0.9379116100000000   0.4480120000000000  0.7574102900000000  0.6749159200000000   0.5957059400000000  0.8915417300000000  0.9284725300000000   0.2151039400000000  0.9787516000000001  0.2707918600000000   0.1999202000000000  0.3887750400000000  0.2119778300000000   0.4042940600000000  0.3915417300000000  0.5715274699999999   0.3258816300000000  0.9948138700000000  0.4711306700000000   0.5519879999999999  0.2574102900000000  0.8250840800000000   0.0998049000000000  0.5769873100000000  0.4201852800000000   0.2151039400000000  0.5212483999999999  0.7707918600000000   0.9939103300000000  0.8122355600000000  0.5620883900000000   0.1999202000000000  0.1112249600000000  0.7119778299999999   0.9001951000000000  0.0769873100000000  0.0798147200000000   0.3258816300000000  0.5051861300000000  0.9711306700000000   0.6741183700000000  0.4948138700000000  0.0288693300000000   0.0998049000000000  0.9230126900000000  0.9201852800000000   0.8000798000000000  0.8887750400000000  0.2880221700000000   0.0060896700000000  0.1877644400000000  0.4379116100000000   0.7848960600000000  0.4787516000000000  0.2292081400000000   0.9001951000000000  0.4230126900000000  0.5798147200000000   0.4480120000000000  0.7425897100000001  0.1749159200000000   0.6741183700000000  0.0051861300000000  0.5288693300000000   0.5957059400000000  0.6084582700000001  0.4284725300000000   0.8000798000000000  0.6112249599999999  0.7880221700000000   0.7848960600000000  0.0212484000000000  0.7292081400000000   0.4042940600000000  0.1084582700000000  0.0715274700000000   0.5519879999999999  0.2425897100000000  0.3250840800000000   0.9939103300000000  0.6877644400000000  0.0620883900000000vasp-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