# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a45d9d0-5b4d-484f-8f79-f9709ea90894/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 SmCd(BO2)5 / P2_1/c (14) / materials id 14556](https://mdr.nims.go.jp/datasets/dcd5b551-631f-44da-ae20-2b532731dc9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 O Cd Sm   1.0     8.5703792900000000    0.0000000000000000    0.0430319600000000     0.0000000000000000    7.8864289500000000    0.0000000000000000    -8.1835926400000005    0.0000000000000000    9.5206766599999995 B O Cd Sm  20  40   4   4Direct   0.3305655200000000  0.4271502500000000  0.2476719000000000   0.4702484900000000  0.8227356700000000  0.9056672900000000   0.5297515100000000  0.3227356700000000  0.5943327100000000   0.5297515100000000  0.1772643300000000  0.0943327100000000   0.4702484900000000  0.6772643300000001  0.4056672900000000   0.1465054300000000  0.1055896200000000  0.4884699900000000   0.8534945700000001  0.6055896199999999  0.0115300100000000   0.8534945700000001  0.8944103800000001  0.5115300100000000   0.1465054300000000  0.3944103800000000  0.9884699900000000   0.6694344800000001  0.9271502500000000  0.2523281000000000   0.6694344800000001  0.5728497500000000  0.7523280999999999   0.3305655200000000  0.0728497500000000  0.7476719000000001   0.9242437200000000  0.6764765900000000  0.4044146500000000   0.0757562800000000  0.1764765900000000  0.0955853500000000   0.0757562800000000  0.3235234100000000  0.5955853500000000   0.9242437200000000  0.8235234100000000  0.9044146500000000   0.7208404300000000  0.4692721000000000  0.4425575000000000   0.2791595700000000  0.9692721000000000  0.0574425000000000   0.2791595700000000  0.5307279000000000  0.5574425000000001   0.7208404300000000  0.0307279000000000  0.9425575000000000   0.8167314600000000  0.7954707700000000  0.2816851600000000   0.5869810200000001  0.3330812700000000  0.0801278400000000   0.4130189800000000  0.8330812700000000  0.4198721600000000   0.4130189800000000  0.6669187300000000  0.9198721599999999   0.5869810200000001  0.1669187300000000  0.5801278400000001   0.8763709000000000  0.5611728700000000  0.1253724900000000   0.1236291000000000  0.0611728700000000  0.3746275100000000   0.1236291000000000  0.4388271300000000  0.8746275100000001   0.1832685400000000  0.2954707700000000  0.2183148400000000   0.8763709000000000  0.9388271300000000  0.6253724899999999   0.8167314600000000  0.7045292300000000  0.7816851600000000   0.1832685400000000  0.2045292300000000  0.7183148400000000   0.2894475600000000  0.4681834400000000  0.1165717800000000   0.7105524400000001  0.9681834400000000  0.3834282200000000   0.7105524400000001  0.5318165600000000  0.8834282200000000   0.2894475600000000  0.0318165600000000  0.6165717800000000   0.3050986400000000  0.5841952699999999  0.2970707000000000   0.6949013600000000  0.0841952700000000  0.2029293000000000   0.6949013600000000  0.4158047300000000  0.7029293000000000   0.3050986400000000  0.9158047300000000  0.7970707000000000   0.5400005900000000  0.3620429200000000  0.3511435900000000   0.4599994100000000  0.8620429199999999  0.1488564100000000   0.4599994100000000  0.6379570800000001  0.6488564100000001   0.5400005900000000  0.1379570800000000  0.8511435899999999   0.7845112200000000  0.5313440800000000  0.3628905200000000   0.2154887800000000  0.0313440800000000  0.1371094800000000   0.2154887800000000  0.4686559200000000  0.6371094800000000   0.7845112200000000  0.9686559200000000  0.8628905200000000   0.1053421800000000  0.6164094200000000  0.4254776900000000   0.8946578200000000  0.1164094200000000  0.0745223100000000   0.8946578200000000  0.3835905800000000  0.5745223100000000   0.6678898200000001  0.8808579100000000  0.9879585200000000   0.9785762600000000  0.7662908600000000  0.5267880200000000   0.0214237400000000  0.2662908600000000  0.9732119800000000   0.0214237400000000  0.2337091400000000  0.4732119800000000   0.9785762600000000  0.7337091400000000  0.0267880200000000   0.6678898200000001  0.6191420900000000  0.4879585200000000   0.3321101800000000  0.1191420900000000  0.0120414800000000   0.3321101800000000  0.3808579100000000  0.5120414799999999   0.1053421800000000  0.8835905800000000  0.9254776900000000   0.5314611400000000  0.5954375199999999  0.1305173200000000   0.4685388600000000  0.0954375200000000  0.3694826800000000   0.4685388600000000  0.4045624800000000  0.8694826800000000   0.5314611400000000  0.9045624800000001  0.6305173200000000   0.0501840900000000  0.8194614700000000  0.2389146900000000   0.9498159100000000  0.3194614700000000  0.2610853100000000   0.9498159100000000  0.1805385300000000  0.7610853100000000   0.0501840900000000  0.6805385300000000  0.7389146900000000vasp-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