# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32cc766b-4069-4a71-82c8-b0445822c859/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 MgB9N / R-3m (166) / materials id 30091](https://mdr.nims.go.jp/datasets/a25865eb-6a0e-4d09-90a6-b0dc2a95e08c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 B N Mg   1.0     5.4726403599999998    0.0000000000000000    0.0000000000000000    -2.7363201799999999    4.7394455799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9730986199999982 B N Mg  54   6   6Direct   0.1212267900000000  0.5606133900000000  0.7028966000000000   0.4393866100000000  0.5606133900000000  0.7028966000000000   0.4393866100000000  0.8787732100000000  0.7028966000000000   0.2121065500000000  0.1060532700000000  0.9637700700000000   0.8438027500000000  0.6876055000000000  0.8172552700000000   0.8438027500000000  0.1561972500000000  0.8172552700000000   0.3123945000000000  0.1561972500000000  0.8172552700000000   0.4895305800000000  0.9790611700000000  0.8494114000000000   0.4895305800000000  0.5104694200000000  0.8494114000000000   0.0209388300000000  0.5104694200000000  0.8494114000000000   0.7743449700000000  0.5486899400000000  0.9008484600000000   0.7743449700000000  0.2256550300000000  0.9008484600000000   0.4513100600000000  0.2256550300000000  0.9008484600000000   0.5589883600000001  0.1179767300000000  0.7658182000000000   0.5589883600000001  0.4410116400000000  0.7658182000000000   0.8820232700000000  0.4410116400000000  0.7658182000000000   0.8939467300000000  0.7878934500000000  0.9637700700000000   0.8939467300000000  0.1060532700000000  0.9637700700000000   0.7878934500000000  0.8939467300000000  0.0362299300000000   0.1060532700000000  0.8939467300000000  0.0362299300000000   0.1060532700000000  0.2121065500000000  0.0362299300000000   0.8787732100000000  0.4393866100000000  0.2971034000000000   0.5104694200000000  0.0209388300000000  0.1505886000000000   0.5104694200000000  0.4895305800000000  0.1505886000000000   0.9790611700000000  0.4895305800000000  0.1505886000000000   0.1561972500000000  0.3123945000000000  0.1827447300000000   0.1561972500000000  0.8438027500000000  0.1827447300000000   0.6876055000000000  0.8438027500000000  0.1827447300000000   0.4410116400000000  0.8820232700000000  0.2341818000000000   0.4410116400000000  0.5589883600000001  0.2341818000000000   0.1179767300000000  0.5589883600000001  0.2341818000000000   0.2256550300000000  0.4513100600000000  0.0991515400000000   0.2256550300000000  0.7743449700000000  0.0991515400000000   0.5486899400000000  0.7743449700000000  0.0991515400000000   0.5606133900000000  0.1212267900000000  0.2971034000000000   0.5606133900000000  0.4393866100000000  0.2971034000000000   0.4545601200000000  0.2272800600000000  0.3695632700000000   0.7727199400000000  0.2272800600000000  0.3695632700000000   0.7727199400000000  0.5454398800000000  0.3695632700000000   0.5454398800000000  0.7727199400000000  0.6304367300000000   0.1771360800000000  0.3542721700000000  0.4839219300000000   0.1771360800000000  0.8228639200000000  0.4839219300000000   0.6457278300000000  0.8228639200000000  0.4839219300000000   0.8228639200000000  0.6457278300000000  0.5160780700000001   0.8228639200000000  0.1771360800000000  0.5160780700000001   0.3542721700000000  0.1771360800000000  0.5160780700000001   0.1076783000000000  0.2153566100000000  0.5675151300000000   0.1076783000000000  0.8923217000000000  0.5675151300000000   0.7846433900000001  0.8923217000000000  0.5675151300000000   0.8923217000000000  0.7846433900000001  0.4324848700000000   0.8923217000000000  0.1076783000000000  0.4324848700000000   0.2153566100000000  0.1076783000000000  0.4324848700000000   0.2272800600000000  0.4545601200000000  0.6304367300000000   0.2272800600000000  0.7727199400000000  0.6304367300000000   0.3333333300000000  0.6666666700000000  0.8662109600000000   0.0000000000000000  0.0000000000000000  0.8004557000000000   0.0000000000000000  0.0000000000000000  0.1995443000000000   0.6666666700000000  0.3333333300000000  0.1337890400000000   0.6666666700000000  0.3333333300000000  0.5328776300000000   0.3333333300000000  0.6666666700000000  0.4671223700000000   0.3333333300000000  0.6666666700000000  0.9711219000000000   0.0000000000000000  0.0000000000000000  0.6955447699999999   0.0000000000000000  0.0000000000000000  0.3044552300000000   0.6666666700000000  0.3333333300000000  0.0288781000000000   0.6666666700000000  0.3333333300000000  0.6377885700000000   0.3333333300000000  0.6666666700000000  0.3622114300000000vasp-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     4     4     1 0.000 0.000 0.000