# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2ea788a-5953-4aad-b272-169e8a954e1b/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 Ca4SmB3O10 / Cm (8) / materials id 6388](https://mdr.nims.go.jp/datasets/ac3ecc72-ce3a-420f-b2df-757b1f9a6352)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</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>   6</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 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 B O Ca Sm   1.0     8.0613127000000002    0.0000000000000000    0.0065013300000000     0.0000000000000000   15.9240615000000005    0.0000000000000000    -0.6962918600000000    0.0000000000000000    3.4831566100000000 B O Ca Sm   6  20   8   2Direct   0.0475481000000000  0.8056174200000000  0.9142631600000000   0.5475481000000000  0.6943825800000001  0.9142631600000000   0.6231193600000000  0.0000000000000000  0.2971585200000000   0.5475481000000000  0.3056174200000000  0.9142631600000000   0.0475481000000000  0.1943825800000000  0.9142631600000000   0.1231193600000000  0.5000000000000000  0.2971585200000000   0.7981804200000000  0.0000000000000000  0.3962387700000000   0.0365519300000000  0.5754194200000000  0.2477656000000000   0.1767430500000000  0.0000000000000000  0.5806430000000000   0.9074004200000000  0.8567878100000000  0.9149102900000000   0.4074004200000000  0.6432121900000001  0.9149102900000000   0.5311039799999999  0.7696110000000000  0.7181311300000000   0.0311039800000000  0.7303890000000000  0.7181311300000000   0.7050932300000000  0.6706597300000000  0.1143969100000000   0.2050932300000000  0.8293402700000000  0.1143969100000000   0.5365519300000000  0.9245805800000000  0.2477656000000000   0.2981804200000000  0.5000000000000000  0.3962387700000000   0.5365519300000000  0.0754194200000000  0.2477656000000000   0.6767430500000000  0.5000000000000000  0.5806430000000000   0.4074004200000000  0.3567878100000000  0.9149102900000000   0.9074004200000000  0.1432121900000000  0.9149102900000000   0.0311039800000000  0.2696110000000000  0.7181311300000000   0.5311039799999999  0.2303890000000000  0.7181311300000000   0.2050932300000000  0.1706597300000000  0.1143969100000000   0.7050932300000000  0.3293402700000000  0.1143969100000000   0.0365519300000000  0.4245805800000000  0.2477656000000000   0.2336426800000000  0.6823465399999999  0.3387767300000000   0.7336426800000000  0.8176534600000001  0.3387767300000000   0.3581888300000000  0.8871474500000001  0.6704417300000001   0.8581888300000000  0.6128525499999999  0.6704417300000001   0.7336426800000000  0.1823465400000000  0.3387767300000000   0.2336426800000000  0.3176534600000000  0.3387767300000000   0.8581888300000000  0.3871474500000000  0.6704417300000001   0.3581888300000000  0.1128525500000000  0.6704417300000001   0.0007988200000000  0.0000000000000000  0.0005086000000000   0.5007988200000000  0.5000000000000000  0.0005086000000000vasp-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     6 0.000 0.000 0.000