# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9f1fd59-3928-4f5d-a7c8-ee4f6c8f9dd9/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 CaMg3(CO3)4 / R32 (155) / materials id 6524](https://mdr.nims.go.jp/datasets/a162d874-611a-452a-97dc-278390f456a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 C O Mg Ca   1.0     9.5368075799999996    0.0000000000000000    0.0000000000000000    -4.7684037799999999    8.2591176300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7440382100000003 C O Mg Ca  12  36   9   3Direct   0.4564203000000000  0.0000000000000000  0.5000000000000000   0.5435797000000000  0.5435797000000000  0.5000000000000000   0.0000000000000000  0.4564203000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1230869600000000  0.3333333300000000  0.8333333300000000   0.2102463700000000  0.8769130400000000  0.8333333300000000   0.6666666700000000  0.7897536300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.7897536300000000  0.6666666700000000  0.1666666700000000   0.8769130400000000  0.2102463700000000  0.1666666700000000   0.3333333300000000  0.1230869600000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.4592005500000000  0.1358430700000000  0.5150997200000000   0.1358430700000000  0.4592005500000000  0.4849002800000000   0.5407994500000000  0.6766425200000000  0.4849002800000000   0.3233574800000000  0.8641569300000000  0.4849002800000000   0.0000000000000000  0.8645144200000000  0.5000000000000000   0.1354855800000000  0.1354855800000000  0.5000000000000000   0.8645144200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5923124100000000  0.5000000000000000   0.4076875900000000  0.4076875900000000  0.5000000000000000   0.5923124100000000  0.0000000000000000  0.5000000000000000   0.8641569300000000  0.3233574800000000  0.5150997200000000   0.6766425200000000  0.5407994500000000  0.5150997200000000   0.1258672100000000  0.4691764100000000  0.8484330600000000   0.8025097400000000  0.7925338800000000  0.8182336100000001   0.2074661200000000  0.0099758500000000  0.8182336100000001   0.9900241500000000  0.1974902600000000  0.8182336100000001   0.6666666700000000  0.1978477600000000  0.8333333300000000   0.8021522400000000  0.4688189100000000  0.8333333300000000   0.5311810900000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.9256457400000000  0.8333333300000000   0.0743542600000000  0.7410209300000000  0.8333333300000000   0.2589790700000000  0.3333333300000000  0.8333333300000000   0.5308235900000000  0.6566908200000000  0.8484330600000000   0.3433091800000000  0.8741327900000000  0.8484330600000000   0.7925338800000000  0.8025097400000000  0.1817663900000000   0.4691764100000000  0.1258672100000000  0.1515669400000000   0.8741327900000000  0.3433091800000000  0.1515669400000000   0.6566908200000000  0.5308235900000000  0.1515669400000000   0.3333333300000000  0.5311810900000000  0.1666666700000000   0.4688189100000000  0.8021522400000000  0.1666666700000000   0.1978477600000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.2589790700000000  0.1666666700000000   0.7410209300000000  0.0743542600000000  0.1666666700000000   0.9256457400000000  0.6666666700000000  0.1666666700000000   0.1974902600000000  0.9900241500000000  0.1817663900000000   0.0099758500000000  0.2074661200000000  0.1817663900000000   0.2094640100000000  0.3333333300000000  0.3333333300000000   0.7905359900000000  0.1238693300000000  0.6666666700000000   0.6666666700000000  0.8761306700000000  0.3333333300000000   0.8761306700000000  0.6666666700000000  0.6666666700000000   0.4572026600000000  0.4572026600000000  0.0000000000000000   0.3333333300000000  0.2094640100000000  0.6666666700000000   0.5427973400000000  0.0000000000000000  0.0000000000000000   0.1238693300000000  0.7905359900000000  0.3333333300000000   0.0000000000000000  0.5427973400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     2     2     3 0.000 0.000 0.000