# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/595f15da-a9df-4ea8-9558-0b0a820a40cd/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 Sr2Mg3H10 / C2/m (12) / materials id 707440](https://mdr.nims.go.jp/datasets/4511c58b-0aed-4620-b330-3cbafef45406)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Sr Mg H   1.0    17.3729534500000007    0.0000000000000000    0.0535850300000000     0.0000000000000000    5.6449647699999996    0.0000000000000000    -2.6624473700000002    0.0000000000000000    6.8204345999999996 Sr Mg H   8  12  40Direct   0.7788728499999999  0.5000000000000000  0.6853710200000001   0.7211271500000001  0.0000000000000000  0.3146289800000000   0.8836853700000000  0.5000000000000000  0.2785340600000000   0.6163146300000000  0.0000000000000000  0.7214659400000000   0.2788728500000000  0.0000000000000000  0.6853710200000001   0.2211271500000000  0.5000000000000000  0.3146289800000000   0.3836853700000000  0.0000000000000000  0.2785340600000000   0.1163146300000000  0.5000000000000000  0.7214659400000000   0.5751569300000000  0.5000000000000000  0.4469934000000000   0.9248430700000000  0.0000000000000000  0.5530066000000000   0.6739621099999999  0.5000000000000000  0.0226895100000000   0.8260378900000001  0.0000000000000000  0.9773104900000000   0.0000000000000000  0.2589445000000000  0.0000000000000000   0.0000000000000000  0.7410555000000000  0.0000000000000000   0.0751569300000000  0.0000000000000000  0.4469934000000000   0.4248430700000000  0.5000000000000000  0.5530066000000000   0.1739621100000000  0.0000000000000000  0.0226895100000000   0.3260378900000000  0.5000000000000000  0.9773104900000000   0.5000000000000000  0.7589445000000000  0.0000000000000000   0.5000000000000000  0.2410555000000000  0.0000000000000000   0.6143692700000001  0.7783986300000000  0.0306502400000000   0.6143692700000001  0.2216013700000000  0.0306502400000000   0.8856307300000000  0.7216013700000000  0.9693497599999999   0.8856307300000000  0.2783986300000000  0.9693497599999999   0.6543922200000001  0.7463293300000000  0.4833008200000000   0.6543922200000001  0.2536706700000000  0.4833008200000000   0.8456077800000000  0.7536706700000000  0.5166991800000000   0.8456077800000000  0.2463293300000000  0.5166991800000000   0.5180998200000000  0.5000000000000000  0.1764524600000000   0.9819001800000000  0.0000000000000000  0.8235475400000000   0.6348640100000000  0.5000000000000000  0.7424219400000001   0.8651359900000000  0.0000000000000000  0.2575780600000000   0.7385124199999999  0.5000000000000000  0.2947967200000000   0.7614875800000001  0.0000000000000000  0.7052032800000000   0.5158504500000001  0.0000000000000000  0.1952970500000000   0.9841495500000000  0.5000000000000000  0.8047029500000000   0.5000000000000000  0.7349816600000000  0.5000000000000000   0.5000000000000000  0.2650183400000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.1143692700000000  0.2783986300000000  0.0306502400000000   0.1143692700000000  0.7216013700000000  0.0306502400000000   0.3856307300000000  0.2216013700000000  0.9693497599999999   0.3856307300000000  0.7783986300000000  0.9693497599999999   0.1543922200000000  0.2463293300000000  0.4833008200000000   0.1543922200000000  0.7536706700000000  0.4833008200000000   0.3456077800000000  0.2536706700000000  0.5166991800000000   0.3456077800000000  0.7463293300000000  0.5166991800000000   0.0180998200000000  0.0000000000000000  0.1764524600000000   0.4819001800000000  0.5000000000000000  0.8235475400000000   0.1348640100000000  0.0000000000000000  0.7424219400000001   0.3651359900000000  0.5000000000000000  0.2575780600000000   0.2385124200000000  0.0000000000000000  0.2947967200000000   0.2614875800000000  0.5000000000000000  0.7052032800000000   0.0158504500000000  0.5000000000000000  0.1952970500000000   0.4841495500000000  0.0000000000000000  0.8047029500000000   0.0000000000000000  0.2349816600000000  0.5000000000000000   0.0000000000000000  0.7650183400000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     4     3 0.000 0.000 0.000