# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a0479eb-6332-4fe6-a531-ae43c62cff0d/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 Ca3(BN2)2 / Pnnm (58) / materials id 531265](https://mdr.nims.go.jp/datasets/92e92382-ebf7-48f5-9ef4-4ed647fcc0a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 B Ca N   1.0     7.3241853099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3932678799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1123054400000001 B Ca N  12  18  24Direct   0.2630869600000000  0.5045907600000000  0.7554149999999999   0.7394725100000000  0.2611369800000000  0.0000000000000000   0.7369130400000000  0.4954092400000000  0.7554149999999999   0.7630869600000000  0.9954092400000000  0.7445850000000001   0.2605274900000000  0.7388630199999999  0.0000000000000000   0.2369130400000000  0.0045907600000000  0.7445850000000001   0.7369130400000000  0.4954092400000000  0.2445850000000000   0.2394725100000000  0.2388630200000000  0.5000000000000000   0.2630869600000000  0.5045907600000000  0.2445850000000000   0.2369130400000000  0.0045907600000000  0.2554150000000000   0.7605274900000000  0.7611369800000000  0.5000000000000000   0.7630869600000000  0.9954092400000000  0.2554150000000000   0.2455050500000000  0.2422144600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7544949500000000  0.7577855400000000  0.0000000000000000   0.9884936900000000  0.2607188500000000  0.7468597600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5115063100000000  0.7607188499999999  0.7531402400000000   0.4884936900000000  0.2392811500000000  0.7531402400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7455050500000000  0.2577855400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0115063100000000  0.7392811500000001  0.7468597600000000   0.2544949500000000  0.7422144600000000  0.5000000000000000   0.4884936900000000  0.2392811500000000  0.2468597600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0115063100000000  0.7392811500000001  0.2531402400000000   0.9884936900000000  0.2607188500000000  0.2531402400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5115063100000000  0.7607188499999999  0.2468597600000000   0.2319843100000000  0.4073377900000000  0.8400635599999999   0.9228218800000000  0.2553097500000000  0.0000000000000000   0.7965922700000000  0.8956988600000000  0.8241511300000000   0.4424230600000000  0.7276170700000000  0.0000000000000000   0.7680156900000000  0.5926622100000001  0.8400635599999999   0.7034077300000000  0.3956988600000000  0.6758488700000000   0.2034077300000000  0.1043011400000000  0.8241511300000000   0.2680156900000000  0.9073377900000000  0.6599364400000001   0.2965922700000000  0.6043011400000000  0.6758488700000000   0.4228218800000000  0.2446902500000000  0.5000000000000000   0.7034077300000000  0.3956988600000000  0.3241511300000000   0.0575769400000000  0.2276170700000000  0.5000000000000000   0.7319843100000001  0.0926622100000000  0.6599364400000001   0.2680156900000000  0.9073377900000000  0.3400635600000000   0.9424230600000000  0.7723829300000000  0.5000000000000000   0.2965922700000000  0.6043011400000000  0.3241511300000000   0.2319843100000000  0.4073377900000000  0.1599364400000000   0.5771781200000000  0.7553097500000000  0.5000000000000000   0.7319843100000001  0.0926622100000000  0.3400635600000000   0.7965922700000000  0.8956988600000000  0.1758488700000000   0.7680156900000000  0.5926622100000001  0.1599364400000000   0.5575769400000000  0.2723829300000000  0.0000000000000000   0.2034077300000000  0.1043011400000000  0.1758488700000000   0.0771781200000000  0.7446902500000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000