# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92c9270c-d91b-4d7b-b13c-115c5b11bc08/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 RbSm(CO3)2 / C2/c (15) / materials id 9842](https://mdr.nims.go.jp/datasets/3ef3f5e9-a862-4611-9e03-a7a9ef66e8b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</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 C O Rb Sm   1.0     8.7166471100000003    0.0000000000000000    0.0754715000000000     0.0000000000000000    9.6271753499999999    0.0000000000000000    -2.5651335500000001    0.0000000000000000    6.6673196499999996 C O Rb Sm   8  24   4   4Direct   0.7272700400000001  0.1234700200000000  0.7505815100000000   0.2727299600000000  0.1234700200000000  0.7494184900000000   0.2727299600000000  0.8765299800000000  0.2494184900000000   0.7272700400000001  0.8765299800000000  0.2505815100000000   0.2272700400000000  0.6234700200000001  0.7505815100000000   0.7727299599999999  0.6234700200000001  0.7494184900000000   0.7727299599999999  0.3765299800000000  0.2494184900000000   0.2272700400000000  0.3765299800000000  0.2505815100000000   0.3243426400000000  0.2746600100000000  0.2662282100000000   0.6756573600000000  0.2746600100000000  0.2337717900000000   0.6756573600000000  0.7253399899999999  0.7337717900000000   0.3243426400000000  0.7253399899999999  0.7662282100000000   0.7601158800000000  0.9765760999999999  0.3791292000000000   0.2398841200000000  0.9765760999999999  0.1208708000000000   0.2398841200000000  0.0234239000000000  0.6208708000000001   0.7601158800000000  0.0234239000000000  0.8791291999999999   0.5847292200000000  0.8834873700000000  0.1040867200000000   0.4152707800000000  0.8834873700000000  0.3959132800000000   0.4152707800000000  0.1165126300000000  0.8959132800000000   0.5847292200000000  0.1165126300000000  0.6040867200000000   0.8243426400000000  0.7746600100000001  0.2662282100000000   0.1756573600000000  0.7746600100000001  0.2337717900000000   0.1756573600000000  0.2253399900000000  0.7337717900000000   0.8243426400000000  0.2253399900000000  0.7662282100000000   0.2601158800000000  0.4765761000000000  0.3791292000000000   0.7398841199999999  0.4765761000000000  0.1208708000000000   0.7398841199999999  0.5234239000000001  0.6208708000000001   0.2601158800000000  0.5234239000000001  0.8791291999999999   0.0847292200000000  0.3834873700000000  0.1040867200000000   0.9152707800000000  0.3834873700000000  0.3959132800000000   0.9152707800000000  0.6165126300000000  0.8959132800000000   0.0847292200000000  0.6165126300000000  0.6040867200000000   0.5000000000000000  0.6168254500000000  0.2500000000000000   0.5000000000000000  0.3831745500000000  0.7500000000000000   0.0000000000000000  0.1168254500000000  0.2500000000000000   0.0000000000000000  0.8831745500000000  0.7500000000000000   0.5000000000000000  0.0958414600000000  0.2500000000000000   0.5000000000000000  0.9041585400000000  0.7500000000000000   0.0000000000000000  0.5958414599999999  0.2500000000000000   0.0000000000000000  0.4041585400000000  0.7500000000000000vasp-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     2     3 0.000 0.000 0.000