# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15083af1-7417-4a6a-967d-0c58a2b882f8/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 Ca(B3O5)2 / P2_1/c (14) / materials id 558358](https://mdr.nims.go.jp/datasets/9458820d-a309-4e07-9295-da3de2c2e0f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>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>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 Ca B O   1.0     9.8197662700000006    0.0000000000000000   -0.0202895900000000     0.0000000000000000    8.7353691700000002    0.0000000000000000    -4.1168650900000001    0.0000000000000000    8.1382569300000007 Ca B O   4  24  40Direct   0.2802310000000000  0.8831751100000000  0.0357903100000000   0.2802310000000000  0.6168248900000000  0.5357903100000000   0.7197690000000000  0.1168248900000000  0.9642096900000000   0.7197690000000000  0.3831751100000000  0.4642096900000000   0.5820567000000000  0.7365035900000000  0.8773259500000000   0.4179433000000000  0.2365035900000000  0.6226740500000000   0.0026191400000000  0.7696636800000000  0.4384526900000000   0.4180609500000000  0.9761403500000000  0.7364782900000000   0.0567097600000000  0.8802677700000000  0.2174962400000000   0.8240532600000000  0.5575637700000000  0.7511602900000001   0.2814159300000000  0.0312006100000000  0.4380263800000000   0.9973808600000000  0.2696636800000000  0.0615473100000000   0.5819390500000000  0.4761403500000000  0.7635217100000000   0.0026191400000000  0.7303363199999999  0.9384526900000000   0.5820567000000000  0.7634964100000000  0.3773259500000000   0.5819390500000000  0.0238596500000000  0.2635217100000000   0.1759467400000000  0.0575637700000000  0.7488397099999999   0.4179433000000000  0.2634964100000000  0.1226740500000000   0.9432902400000001  0.1197322300000000  0.7825037600000000   0.1759467400000000  0.4424362300000000  0.2488397100000000   0.7185840700000000  0.5312006100000000  0.0619736200000000   0.9432902400000001  0.3802677700000000  0.2825037600000000   0.4180609500000000  0.5238596500000000  0.2364782900000000   0.0567097600000000  0.6197322300000000  0.7174962400000000   0.7185840700000000  0.9687993900000000  0.5619736200000001   0.9973808600000000  0.2303363200000000  0.5615473100000000   0.2814159300000000  0.4687993900000000  0.9380263800000000   0.8240532600000000  0.9424362300000000  0.2511602900000000   0.6948275400000000  0.0305358600000000  0.1965967000000000   0.0723053300000000  0.6877401100000000  0.5796154800000000   0.3051724600000000  0.9694641400000000  0.8034033000000000   0.4777540400000000  0.3656392500000000  0.2511757700000000   0.5516730900000000  0.6106136900000000  0.3507551100000000   0.1264065500000000  0.1418565100000000  0.6053051800000000   0.6708048000000000  0.6837551800000000  0.0341650200000000   0.5222459600000000  0.8656392500000000  0.2488242300000000   0.6708048000000000  0.8162448200000000  0.5341650200000000   0.8211969700000000  0.4955093700000000  0.2189588900000000   0.5516730900000000  0.8893863100000000  0.8507551100000000   0.3291952000000000  0.1837551800000000  0.4658349800000000   0.9276946699999999  0.1877401100000000  0.9203845200000000   0.9034740900000000  0.9491598400000000  0.1606827000000000   0.3291952000000000  0.3162448200000000  0.9658349800000000   0.9206229400000000  0.2676939100000000  0.1551782900000000   0.0793770600000000  0.7323060900000000  0.8448217099999999   0.0723053300000000  0.8122598900000000  0.0796154800000000   0.4777540400000000  0.1343607500000000  0.7511757700000000   0.6948275400000000  0.4694641400000000  0.6965967000000000   0.3051724600000000  0.5305358600000001  0.3034033000000000   0.6559393000000000  0.4241223600000000  0.9356027700000000   0.0793770600000000  0.7676939100000000  0.3448217100000000   0.0965259100000000  0.4491598400000000  0.3393173000000000   0.3440607000000000  0.5758776400000001  0.0643972300000000   0.5222459600000000  0.6343607499999999  0.7488242300000000   0.4483269100000000  0.3893863100000000  0.6492448900000001   0.8735934500000000  0.8581434900000000  0.3946948200000000   0.1264065500000000  0.3581434900000000  0.1053051800000000   0.4483269100000000  0.1106136900000000  0.1492448900000000   0.3440607000000000  0.9241223600000000  0.5643972300000000   0.9206229400000000  0.2323060900000000  0.6551782900000001   0.1788030300000000  0.5044906300000001  0.7810411100000000   0.8735934500000000  0.6418565100000000  0.8946948200000000   0.6559393000000000  0.0758776400000000  0.4356027700000000   0.9276946699999999  0.3122598900000000  0.4203845200000000   0.0965259100000000  0.0508401600000000  0.8393173000000000   0.1788030300000000  0.9955093699999999  0.2810411100000000   0.8211969700000000  0.0044906300000000  0.7189588900000000   0.9034740900000000  0.5508401600000000  0.6606827000000000vasp-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     2     2 0.000 0.000 0.000