# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/871c0034-0743-4917-a7a3-c539242f976f/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 MgH12SO9 / R3 (146) / materials id 23887](https://mdr.nims.go.jp/datasets/259c0804-51ef-4317-9904-2280c41b5759)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   3</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 H O Mg S   1.0     8.6815874300000004    0.0000000100000000    0.0000000000000000    -4.3407937399999996    7.5184752300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0992197600000004 H O Mg S  36  27   3   3Direct   0.3447399600000000  0.2674144900000000  0.4480229700000000   0.9226745199999999  0.6552600399999999  0.4480229700000000   0.7325855100000001  0.0773254800000000  0.4480229700000000   0.8172419900000000  0.9749319400000001  0.2447931700000000   0.1576899300000000  0.1827580100000000  0.2447931700000000   0.0250680600000000  0.8423100700000000  0.2447931700000000   0.6375429900000000  0.7635144100000000  0.4928620500000000   0.1259714200000000  0.3624570100000000  0.4928620500000000   0.2364855900000000  0.8740285800000001  0.4928620500000000   0.5190133699999999  0.5488364000000000  0.5007833500000001   0.0298230000000000  0.4809866300000000  0.5007833500000001   0.4511636000000000  0.9701770000000000  0.5007833500000001   0.0114066300000000  0.6007478200000000  0.7813563000000000   0.5893411900000001  0.9885933700000000  0.7813563000000000   0.3992521800000000  0.4106588100000000  0.7813563000000000   0.4839086600000000  0.3082652700000000  0.5781265000000000   0.8243566000000000  0.5160913400000000  0.5781265000000000   0.6917347300000001  0.1756434000000000  0.5781265000000000   0.3042096600000000  0.0968477500000000  0.8261953800000000   0.7926380900000000  0.6957903400000001  0.8261953800000000   0.9031522500000000  0.2073619100000000  0.8261953800000000   0.1856800400000000  0.8821697300000000  0.8341166799999999   0.6964896700000001  0.8143199600000000  0.8341166799999999   0.1178302700000000  0.3035103300000000  0.8341166799999999   0.6780733000000000  0.9340811500000000  0.1146896300000000   0.2560078600000000  0.3219267000000000  0.1146896300000000   0.0659188500000000  0.7439921400000000  0.1146896300000000   0.1505753300000000  0.6415986000000000  0.9114598300000000   0.4910232700000000  0.8494246700000000  0.9114598300000000   0.3584014000000000  0.5089767300000000  0.9114598300000000   0.9708763300000000  0.4301810800000000  0.1595287100000000   0.4593047500000000  0.0291236700000000  0.1595287100000000   0.5698189200000000  0.5406952500000000  0.1595287100000000   0.8523467000000000  0.2155030600000000  0.1674500200000000   0.3631563300000000  0.1476533000000000  0.1674500200000000   0.7844969400000000  0.6368436700000000  0.1674500200000000   0.4758888400000000  0.3369666100000000  0.4711550500000000   0.8610777900000000  0.5241111600000000  0.4711550500000000   0.6630333900000001  0.1389222100000000  0.4711550500000000   0.5320989199999999  0.6623409800000000  0.5404304100000000   0.1302420800000000  0.4679010800000000  0.5404304100000000   0.3376590200000000  0.8697579200000000  0.5404304100000000   0.8186347300000000  0.9482807300000000  0.4204563900000000   0.1296460000000000  0.1813652700000000  0.4204563900000000   0.0517192700000000  0.8703540000000000  0.4204563900000000   0.1425555100000000  0.6702999400000000  0.8044883800000000   0.5277444499999999  0.8574444900000000  0.8044883800000000   0.3297000600000000  0.4722555500000000  0.8044883800000000   0.1987655900000000  0.9956743100000000  0.8737637400000000   0.7969087400000000  0.8012344100000000  0.8737637400000000   0.0043256900000000  0.2030912600000000  0.8737637400000000   0.4853014000000000  0.2816140700000000  0.7537897300000000   0.7963126700000001  0.5146986000000000  0.7537897300000000   0.7183859300000000  0.2036873300000000  0.7537897300000000   0.8092221700000000  0.0036332700000000  0.1378217200000000   0.1944111200000000  0.1907778300000000  0.1378217200000000   0.9963667300000000  0.8055888800000000  0.1378217200000000   0.8654322500000000  0.3290076400000000  0.2070970800000000   0.4635754100000000  0.1345677500000000  0.2070970800000000   0.6709923600000001  0.5364245900000000  0.2070970800000000   0.1519680700000000  0.6149473999999999  0.0871230600000000   0.4629793300000000  0.8480319300000000  0.0871230600000000   0.3850526000000000  0.5370206700000000  0.0871230600000000   0.0000000000000000  0.0000000000000000  0.9920876300000000   0.6666666700000000  0.3333333300000000  0.3254209600000000   0.3333333300000000  0.6666666700000000  0.6587543000000000   0.0000000000000000  0.0000000000000000  0.4928221900000000   0.6666666700000000  0.3333333300000000  0.8261555300000000   0.3333333300000000  0.6666666700000000  0.1594888600000000vasp-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     3     3     2 0.000 0.000 0.000