# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/390cc254-cb8e-463b-9611-8d14f6b28fd8/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 Ca3Si(ClO2)2 / P2_1/c (14) / materials id 540868](https://mdr.nims.go.jp/datasets/29e49679-304d-4971-8bcd-5733e5be4a87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</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 Ca Cl Si O   1.0     9.7315974700000005    0.0000000000000000   -0.0027846000000000     0.0000000000000000    6.6884776300000004    0.0000000000000000    -2.9041547300000001    0.0000000000000000   10.3870156199999997 Ca Cl Si O  12   8   4  16Direct   0.8024078299999999  0.7402583600000000  0.9551304400000000   0.1975921700000000  0.2402583600000000  0.5448695600000000   0.1975921700000000  0.2597416400000000  0.0448695600000000   0.8024078299999999  0.7597416400000000  0.4551304400000000   0.9179790500000000  0.4584623200000000  0.7278418600000001   0.0820209500000000  0.9584623200000000  0.7721581399999999   0.0820209500000000  0.5415376800000000  0.2721581400000000   0.9179790500000000  0.0415376800000000  0.2278418600000000   0.5721358000000001  0.2150838300000000  0.8866414100000000   0.4278642000000000  0.7150838300000000  0.6133585900000000   0.4278642000000000  0.7849161700000000  0.1133585900000000   0.5721358000000001  0.2849161700000000  0.3866414100000000   0.4918630100000000  0.7971994700000000  0.8766931900000000   0.5081369900000000  0.2971994700000000  0.6233068100000000   0.5081369900000000  0.2028005300000000  0.1233068100000000   0.4918630100000000  0.7028005300000000  0.3766931900000000   0.7158442199999999  0.8231187100000000  0.6830822800000000   0.2841557800000000  0.3231187100000000  0.8169177200000000   0.2841557800000000  0.1768812900000000  0.3169177200000000   0.7158442199999999  0.6768812900000001  0.1830822800000000   0.8806513300000000  0.2496813900000000  0.9697727100000000   0.1193486700000000  0.7496813900000000  0.5302272900000000   0.1193486700000000  0.7503186100000000  0.0302272900000000   0.8806513300000000  0.2503186100000000  0.4697727100000000   0.7641405000000000  0.4167507000000000  0.8920849200000001   0.2358595000000000  0.9167507000000000  0.6079150799999999   0.2358595000000000  0.5832493000000001  0.1079150800000000   0.7641405000000000  0.0832493000000000  0.3920849200000000   0.7779403700000000  0.0678187800000000  0.9962679400000000   0.2220596300000000  0.5678187800000001  0.5037320599999999   0.2220596300000000  0.9321812200000000  0.0037320600000000   0.7779403700000000  0.4321812200000000  0.4962679400000000   0.9863294600000000  0.1983572000000000  0.8788695100000000   0.0136705400000000  0.6983572000000000  0.6211304900000000   0.0136705400000000  0.8016428000000000  0.1211304900000000   0.9863294600000000  0.3016428000000000  0.3788695100000000   0.9866188500000000  0.1879086200000000  0.6100778499999999   0.0133811500000000  0.6879086200000000  0.8899221500000000   0.0133811500000000  0.8120913800000000  0.3899221500000000   0.9866188500000000  0.3120913800000000  0.1100778500000000vasp-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     3     2 0.000 0.000 0.000