# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee732cd7-5981-498a-9fec-b554eddc48a6/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 CaMgB2O5 / P2_1/c (14) / materials id 6585](https://mdr.nims.go.jp/datasets/80fa6a92-de76-43e6-b14f-7847e3c7feb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</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 B O Mg Ca   1.0    12.2960545000000003    0.0000000000000000    0.0268852800000000     0.0000000000000000   11.0292760699999999    0.0000000000000000    -1.1115547600000000    0.0000000000000000    5.3827746300000001 B O Mg Ca  16  40   8   8Direct   0.9896250500000000  0.3809385000000000  0.1478679300000000   0.5083813300000000  0.6237808499999999  0.8721663300000000   0.4916186700000000  0.1237808500000000  0.6278336700000000   0.4916186700000000  0.3762191500000000  0.1278336700000000   0.5083813300000000  0.8762191500000001  0.3721663300000000   0.0103749500000000  0.8809385000000000  0.3521320700000000   0.0103749500000000  0.6190614999999999  0.8521320700000000   0.9896250500000000  0.1190615000000000  0.6478679300000000   0.6721895099999999  0.6164589899999999  0.2106966000000000   0.3278104900000000  0.1164589900000000  0.2893034000000000   0.3278104900000000  0.3835410100000000  0.7893034000000000   0.6721895099999999  0.8835410100000000  0.7106966000000000   0.8267715600000000  0.3751205000000000  0.7977471400000000   0.1732284400000000  0.8751205000000000  0.7022528600000000   0.1732284400000000  0.6248795000000000  0.2022528600000000   0.8267715600000000  0.1248795000000000  0.2977471400000000   0.5963758200000000  0.3301880100000000  0.1875789600000000   0.0699096400000000  0.5810416100000000  0.6832923500000000   0.0699096400000000  0.9189583900000000  0.1832923500000000   0.9300903600000000  0.4189583900000000  0.3167076500000000   0.5668335900000000  0.9070258600000000  0.1950923000000000   0.4331664100000000  0.4070258600000000  0.3049077000000000   0.4331664100000000  0.0929741400000000  0.8049077000000000   0.5668335900000000  0.5929741399999999  0.6950923000000000   0.9034850800000001  0.8414654900000000  0.2823604100000000   0.0965149200000000  0.3414654900000000  0.2176395900000000   0.0965149200000000  0.1585345100000000  0.7176395900000000   0.9300903600000000  0.0810416100000000  0.8167076500000000   0.9034850800000001  0.6585345100000000  0.7823604100000000   0.5963758200000000  0.1698119900000000  0.6875789600000000   0.4036241800000000  0.6698119900000000  0.8124210400000000   0.4036241800000000  0.8301880100000000  0.3124210400000000   0.7823329300000000  0.1988736200000000  0.1043469100000000   0.2176670700000000  0.6988736200000000  0.3956530900000000   0.2176670700000000  0.8011263800000000  0.8956530900000000   0.7823329300000000  0.3011263800000000  0.6043469100000001   0.7311842200000001  0.8038624000000000  0.5963030499999999   0.2688157800000000  0.3038624000000000  0.9036969500000001   0.2688157800000000  0.1961376000000000  0.4036969500000000   0.7311842200000001  0.6961376000000000  0.0963030500000000   0.7600694600000000  0.0496345600000000  0.4024699000000000   0.2399305400000000  0.5496345600000000  0.0975301000000000   0.2399305400000000  0.9503654400000000  0.5975301000000000   0.7600694600000000  0.4503654400000000  0.9024699000000000   0.7255401100000001  0.9566876800000000  0.8994177000000000   0.2744598900000000  0.4566876800000000  0.6005823000000000   0.2744598900000000  0.0433123200000000  0.1005823000000000   0.7255401100000001  0.5433123200000001  0.3994177000000000   0.9431570100000000  0.1283068000000000  0.3900140600000000   0.0568429900000000  0.6283068000000001  0.1099859400000000   0.0568429900000000  0.8716931999999999  0.6099859400000001   0.9431570100000000  0.3716932000000000  0.8900140599999999   0.5559612500000000  0.8901427600000000  0.6293986300000001   0.4440387500000000  0.3901427600000000  0.8706013700000000   0.5559612500000000  0.6098572400000000  0.1293986300000000   0.4440387500000000  0.1098572400000000  0.3706013700000000   0.7358038300000000  0.6274187400000000  0.7463125500000001   0.2641961700000000  0.1274187400000000  0.7536874500000000   0.2641961700000000  0.3725812600000000  0.2536874500000000   0.7358038300000000  0.8725812600000000  0.2463125500000000   0.7627923900000000  0.3722158200000000  0.2511376700000000   0.2372076100000000  0.8722158200000000  0.2488623300000000   0.2372076100000000  0.6277841800000000  0.7488623300000000   0.7627923900000000  0.1277841800000000  0.7511376700000000   0.5939655400000000  0.3816533300000000  0.6264088500000000   0.4060344600000000  0.8816533300000000  0.8735911500000000   0.4060344600000000  0.6183466700000000  0.3735911500000000   0.5939655400000000  0.1183466700000000  0.1264088500000000   0.9093634900000001  0.6273237400000000  0.3486542900000000   0.0906365100000000  0.1273237400000000  0.1513457100000000   0.0906365100000000  0.3726762600000000  0.6513457100000000   0.9093634900000001  0.8726762600000000  0.8486542900000000vasp-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     4 0.000 0.000 0.000