# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80984901-feaf-472b-9715-2bd801883817/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 Cd(BO2)2 / Pna2_1 (33) / materials id 780395](https://mdr.nims.go.jp/datasets/6633bda7-dc28-4fa2-9a66-5894290a9077)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</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>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 Cd B O   1.0    11.2139870300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3849118300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2395774999999993 Cd B O  12  24  48Direct   0.9732260100000000  0.8395125400000000  0.2347871200000000   0.9261512400000000  0.4391073900000000  0.0066836000000000   0.7506487700000000  0.8805558600000000  0.7792763600000000   0.7493512300000000  0.3805558600000000  0.2792763600000000   0.5738487600000000  0.9391073900000000  0.5066836000000000   0.5267739900000000  0.3395125400000000  0.7347871200000000   0.4732260100000000  0.6604874600000000  0.2347871200000000   0.4261512400000000  0.0608926100000000  0.0066836000000000   0.2506487700000000  0.6194441399999999  0.7792763600000000   0.2493512300000000  0.1194441400000000  0.2792763600000000   0.0738487600000000  0.5608926100000000  0.5066836000000000   0.0267739900000000  0.1604874600000000  0.7347871200000000   0.9739503600000000  0.6281938899999999  0.7556567199999999   0.9550032700000000  0.9719733100000000  0.9782554500000000   0.8690969100000000  0.2613920000000000  0.5372785200000000   0.8290233000000000  0.9157411200000000  0.4399086600000000   0.7870229700000000  0.3912258300000000  0.7395154300000000   0.7578546500000000  0.5912757200000001  0.5470677800000000   0.7421453499999999  0.0912757200000000  0.0470677800000000   0.7129770300000000  0.8912258300000000  0.2395154300000000   0.6709767000000000  0.4157411200000000  0.9399086600000000   0.6309030900000000  0.7613920000000001  0.0372785200000000   0.5449967300000000  0.4719733100000000  0.4782554500000000   0.5260496400000000  0.1281938900000000  0.2556567200000000   0.4739503600000000  0.8718061100000000  0.7556567199999999   0.4550032700000000  0.5280266900000000  0.9782554500000000   0.3690969100000000  0.2386080000000000  0.5372785200000000   0.3290233000000000  0.5842588799999999  0.4399086600000000   0.2870229700000000  0.1087741700000000  0.7395154300000000   0.2578546500000000  0.9087242799999999  0.5470677800000000   0.2421453500000000  0.4087242800000000  0.0470677800000000   0.2129770300000000  0.6087741700000000  0.2395154300000000   0.1709767000000000  0.0842588800000000  0.9399086600000000   0.1309030900000000  0.7386079999999999  0.0372785200000000   0.0449967300000000  0.0280266900000000  0.4782554500000000   0.0260496400000000  0.3718061100000000  0.2556567200000000   0.0044579400000000  0.2099277400000000  0.5316161100000000   0.9640648000000001  0.8727847900000000  0.4497267700000000   0.9473543500000000  0.8344899000000000  0.7601647100000000   0.9256248100000000  0.4625895800000000  0.2068570600000000   0.8929291000000000  0.4810190600000000  0.8075608300000000   0.8676362100000000  0.4842659200000000  0.5130050800000000   0.8367204100000000  0.0113240500000000  0.9638373400000000   0.8310702500000000  0.2184501800000000  0.6624696900000000   0.8101593400000000  0.1412688000000000  0.4442780600000000   0.7976148100000000  0.8124576999999999  0.3266853800000000   0.7748226400000000  0.0508673900000000  0.1707864500000000   0.7643627300000000  0.8189313300000001  0.5366958399999999   0.7356372700000000  0.3189313300000000  0.0366958400000000   0.7251773600000000  0.5508673900000001  0.6707864500000000   0.7023851900000000  0.3124577000000000  0.8266853800000000   0.6898406600000000  0.6412688000000000  0.9442780600000000   0.6689297500000000  0.7184501800000000  0.1624696900000000   0.6632795899999999  0.5113240500000000  0.4638373400000000   0.6323637900000000  0.9842659200000000  0.0130050800000000   0.6070709000000001  0.9810190600000001  0.3075608300000000   0.5743751900000000  0.9625895799999999  0.7068570599999999   0.5526456500000000  0.3344899000000000  0.2601647100000000   0.5359351999999999  0.3727847900000000  0.9497267700000001   0.4955420600000000  0.7099277399999999  0.0316161100000000   0.5044579400000000  0.2900722600000000  0.5316161100000000   0.4640648000000000  0.6272152100000000  0.4497267700000000   0.4473543500000000  0.6655101000000000  0.7601647100000000   0.4256248100000000  0.0374104200000000  0.2068570600000000   0.3929291000000000  0.0189809400000000  0.8075608300000000   0.3676362100000000  0.0157340800000000  0.5130050800000000   0.3367204100000000  0.4886759500000000  0.9638373400000000   0.3310702500000000  0.2815498200000000  0.6624696900000000   0.3101593400000000  0.3587312000000000  0.4442780600000000   0.2976148100000000  0.6875423000000001  0.3266853800000000   0.2748226400000000  0.4491326100000000  0.1707864500000000   0.2643627300000000  0.6810686699999999  0.5366958399999999   0.2356372700000000  0.1810686700000000  0.0366958400000000   0.2251773600000000  0.9491326100000000  0.6707864500000000   0.2023851900000000  0.1875423000000000  0.8266853800000000   0.1898406600000000  0.8587312000000000  0.9442780600000000   0.1689297500000000  0.7815498200000000  0.1624696900000000   0.1632795900000000  0.9886759500000000  0.4638373400000000   0.1323637900000000  0.5157340800000000  0.0130050800000000   0.1070709000000000  0.5189809399999998  0.3075608300000000   0.0743751900000000  0.5374104200000001  0.7068570599999999   0.0526456500000000  0.1655101000000000  0.2601647100000000   0.0359352000000000  0.1272152100000000  0.9497267700000001   0.9955420600000000  0.7900722600000000  0.0316161100000000vasp-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     2     3     2 0.000 0.000 0.000