# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1372a89c-a780-4713-8a7d-9ee0dd6feb2f/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 NdAl3(BO3)4 / C2/c (15) / materials id 6535](https://mdr.nims.go.jp/datasets/eec65d12-96b8-4006-817d-55363cb280d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Al Nd   1.0     7.2503766100000000    0.0000000000000000    0.0305312800000000     0.0000000000000000    9.3839097500000008    0.0000000000000000    -2.5624002400000001    0.0000000000000000   10.8114380899999993 B O Al Nd  16  48  12   4Direct   0.7485210700000000  0.0286631600000000  0.4948050800000000   0.2514789300000000  0.0286631600000000  0.0051949200000000   0.2514789300000000  0.9713368400000000  0.5051949200000000   0.7485210700000000  0.9713368400000000  0.9948050800000000   0.6934644000000000  0.1854419800000000  0.7220753799999999   0.3065356000000000  0.1854419800000000  0.7779246200000001   0.3065356000000000  0.8145580200000000  0.2779246200000000   0.6934644000000000  0.8145580200000000  0.2220753800000000   0.2485210700000000  0.5286631600000000  0.4948050800000000   0.7514789300000000  0.5286631600000000  0.0051949200000000   0.7514789300000000  0.4713368400000000  0.5051949200000000   0.2485210700000000  0.4713368400000000  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0.2422173900000000  0.1369924800000000   0.9386597400000000  0.2422173900000000  0.3630075200000000   0.9386597400000000  0.7577826100000000  0.8630075200000000   0.0613402600000000  0.7577826100000000  0.6369924800000000   0.9052549100000000  0.9017185900000000  0.0627369500000000   0.0947450900000000  0.9017185900000000  0.4372630500000000   0.0947450900000000  0.0982814100000000  0.9372630500000000   0.9052549100000000  0.0982814100000000  0.5627369500000000   0.9047126900000000  0.6023085900000000  0.0741629300000000   0.0952873100000000  0.6023085900000000  0.4258370700000000   0.0952873100000000  0.3976914100000000  0.9258370700000000   0.9047126900000000  0.3976914100000000  0.5741629300000000   0.2506784000000000  0.6196132200000000  0.0035596400000000   0.7493216000000000  0.6196132200000000  0.4964403600000000   0.7493216000000000  0.3803867800000000  0.9964403600000000   0.2506784000000000  0.3803867800000000  0.5035596400000000   0.8401936400000000  0.7362387500000001  0.2950092400000000   0.1598063600000000  0.7362387500000001  0.2049907600000000   0.1598063600000000  0.2637612500000000  0.7049907600000000   0.8401936400000000  0.2637612500000000  0.7950092400000000   0.5000000000000000  0.9110017000000000  0.7500000000000000   0.5000000000000000  0.0889983000000000  0.2500000000000000   0.5556474700000000  0.2499335000000000  0.0287231500000000   0.4443525300000000  0.2499335000000000  0.4712768500000000   0.4443525300000000  0.7500665000000000  0.9712768500000000   0.5556474700000000  0.7500665000000000  0.5287231500000000   0.0000000000000000  0.4110017000000000  0.7500000000000000   0.0000000000000000  0.5889983000000000  0.2500000000000000   0.0556474700000000  0.7499335000000000  0.0287231500000000   0.9443525300000000  0.7499335000000000  0.4712768500000000   0.9443525300000000  0.2500665000000000  0.9712768500000000   0.0556474700000000  0.2500665000000000  0.5287231500000000   0.5000000000000000  0.4620882200000000  0.7500000000000000   0.5000000000000000  0.5379117800000000  0.2500000000000000   0.0000000000000000  0.9620882200000000  0.7500000000000000   0.0000000000000000  0.0379117800000000  0.2500000000000000vasp-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