# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0a0347f-0623-41fd-850e-2fb8343b48e0/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 NaCaBeSi2O6F / P2_12_12_1 (19) / materials id 560721](https://mdr.nims.go.jp/datasets/6182ad69-92a9-49e5-8d5e-c124f9119765)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Na Ca Be Si O F   1.0     7.3939885700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4128492499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9516507099999991 Na Ca Be Si O F   4   4   4   8  24   4Direct   0.1049736600000000  0.1815829400000000  0.2547114900000000   0.3950263400000000  0.8184170600000000  0.7547114900000000   0.6049736600000000  0.3184170600000000  0.7452885100000000   0.8950263400000000  0.6815829400000000  0.2452885100000000   0.0769006300000000  0.1448281500000000  0.7388027600000000   0.4230993700000000  0.8551718500000001  0.2388027600000000   0.5769006300000000  0.3551718500000000  0.2611972400000000   0.9230993700000000  0.6448281499999999  0.7611972400000000   0.1202893600000000  0.8593317499999999  0.9665379400000000   0.8797106400000000  0.3593317500000000  0.5334620600000000   0.6202893600000000  0.6406682500000001  0.0334620600000000   0.3797106400000000  0.1406682500000000  0.4665379400000000   0.4014942300000000  0.1427617900000000  0.9762734500000000   0.7648561600000000  0.9898552400000000  0.9994725800000001   0.0985057700000000  0.8572382100000000  0.4762734500000000   0.7351438400000000  0.0101447600000000  0.4994725800000000   0.5985057700000000  0.6427617900000000  0.5237265500000000   0.9014942300000000  0.3572382100000000  0.0237265500000000   0.2351438400000000  0.4898552400000000  0.5005274199999998   0.2648561600000000  0.5101447600000000  0.0005274200000000   0.3554149200000000  0.3443202500000000  0.9092626800000000   0.9215481100000000  0.9104105600000000  0.9017070100000000   0.6008712100000000  0.0857337000000000  0.9095963100000000   0.4215481100000000  0.5895894400000000  0.0982929900000000   0.8554149200000000  0.1556797500000000  0.0907373200000000   0.8227640200000000  0.1629701700000000  0.5958387700000001   0.8991287900000000  0.9142663000000000  0.4095963100000000   0.6772359800000001  0.8370298300000000  0.0958387700000000   0.3991287900000000  0.5857337000000000  0.5904036900000000   0.6445850799999999  0.8443202500000000  0.5907373200000000   0.1772359800000000  0.6629701700000000  0.9041612300000000   0.7541211100000000  0.4902002900000000  0.0910101000000000   0.1445850800000000  0.6556797500000000  0.4092626800000000   0.7458788900000000  0.5097997100000000  0.5910101000000000   0.4107373100000000  0.1451755800000000  0.1371019000000000   0.5892626900000000  0.6451755800000001  0.3628981000000000   0.2541211100000000  0.0097997100000000  0.9089899000000000   0.9107373100000000  0.3548244200000000  0.8628981000000000   0.3227640200000000  0.3370298300000000  0.4041612300000000   0.2458788900000000  0.9902002900000000  0.4089899000000000   0.5784518900000000  0.0895894400000000  0.4017070100000000   0.1008712100000000  0.4142663000000000  0.0904036900000000   0.0892626900000000  0.8548244200000000  0.6371019000000000   0.0784518900000000  0.4104105600000000  0.5982929900000000   0.8747433800000000  0.3519995000000000  0.3738012400000000   0.3747433800000000  0.1480005000000000  0.6261987600000001   0.6252566200000000  0.6480005000000000  0.8738012400000000   0.1252566200000000  0.8519995000000000  0.1261987600000000vasp-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     3     3     2 0.000 0.000 0.000