# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8379547a-e9fe-4c6f-ad30-f2d5926d034a/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 SrCa(CO3)2 / Pmc2_1 (26) / materials id 559653](https://mdr.nims.go.jp/datasets/e8d27a36-c296-4deb-a7bb-3e8378b41993)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Ca C O   1.0     5.2427793700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3749619900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2933222100000004 Sr Ca C O   2   2   4  12Direct   0.0000000000000000  0.1125112100000000  0.2544595700000000   0.0000000000000000  0.8874887900000000  0.7544595700000000   0.5000000000000000  0.4810102200000000  0.5497250600000000   0.5000000000000000  0.5189897800000001  0.0497250600000000   0.5000000000000000  0.9622558999999999  0.0768037300000000   0.5000000000000000  0.0377441000000000  0.5768037300000000   0.0000000000000000  0.5872228800000000  0.3381561500000000   0.0000000000000000  0.4127771200000000  0.8381561500000000   0.7877218699999999  0.4919426700000000  0.2957957900000000   0.2870188800000000  0.8619638000000001  0.0516259100000000   0.7877218699999999  0.5080573300000000  0.7957957900000000   0.2122781300000000  0.4919426700000000  0.2957957900000000   0.0000000000000000  0.7599446100000000  0.4247032100000000   0.7129811200000000  0.8619638000000001  0.0516259100000000   0.7129811200000000  0.1380362000000000  0.5516259100000001   0.5000000000000000  0.1530119000000000  0.1353088900000000   0.2122781300000000  0.5080573300000000  0.7957957900000000   0.0000000000000000  0.2400553900000000  0.9247032100000000   0.5000000000000000  0.8469881000000000  0.6353088900000000   0.2870188800000000  0.1380362000000000  0.5516259100000001vasp-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     4     3     3 0.000 0.000 0.000