Time stamp: Thu Mar 11 08:55:57 2021
Cobalt (Co) (ICSD 76942) hcp
953 Cobalt (Co) (ICSD 76942) hcp
(Previous) Cobalt (Co) (ICSD 44989) fcc
(Back) Elements:
Co 1
(Z = 64)
(Periodic Table)
(Next) Cobalt carbonate(CoCO3) (ICSD 52377)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.07 2.51 2.51 120.00 90.00 90.00 22.14 8.840 -7.5 calc'd using PM7
PM7: 4.11 2.74 2.74 132.55 89.97 89.97 22.79 8.587 -20.6 calc'd using PM7 (ref: 0.0)
X-Ray PM7
|
Calc'd on: Feb 25 2021 @ 16:36:46 |
Feb 23 2021 @ 12:53:37
ARC file |
Feb 24 2021 @ 05:26:53
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt (Co) (ICSD 76942) hcp
H=0 hr=element
Co -0.23615567 +1 0.4035866 +1 -0.3267714 +1
Co -1.84314257 +1 -0.8540476 +1 0.7612783 +1
Co 3.15092785 +1 2.7345359 +1 -0.3908526 +1
Co 1.52857428 +1 1.4625074 +1 0.7251452 +1
Co -1.70192160 +1 2.4629862 +1 -1.5248060 +1
Co -3.39085202 +1 1.2744536 +1 -0.3749777 +1
Co 1.65500893 +1 4.8224609 +1 -1.5539587 +1
Co 0.02937542 +1 3.6378628 +1 -0.4079215 +1
Co -3.05593415 +1 4.3473840 +1 -2.6165941 +1
Co -4.79178178 +1 3.2822894 +1 -1.5108883 +1
Co 0.32799316 +1 6.7064307 +1 -2.6524732 +1
Co -1.47406738 +1 5.6877281 +1 -1.5614547 +1
Co -4.47769997 +1 6.3440777 +1 -3.7913710 +1
Co -6.17447088 +1 5.1865056 +1 -2.6269631 +1
Co -1.13254000 +1 8.7328567 +1 -3.7951604 +1
Co -2.83250980 +1 7.6090908 +1 -2.6737724 +1
Co 1.20210319 +1 -1.6598625 +1 -1.4673274 +1
Co -0.45611774 +1 -2.8463702 +1 -0.2959970 +1
Co 4.64058107 +1 0.6091910 +1 -1.4604691 +1
Co 2.92872058 +1 -0.5197579 +1 -0.3534335 +1
Co -0.16357095 +1 0.2416809 +1 -2.5599698 +1
Co -1.88002428 +1 -0.8253154 +1 -1.4297222 +1
Co 3.19536868 +1 2.6304525 +1 -2.5045377 +1
Co 1.43027484 +1 1.5746259 +1 -1.4967690 +1
Co -1.58497341 +1 2.2441912 +1 -3.7193109 +1
Co -3.28019536 +1 1.0908987 +1 -2.5640369 +1
Co 1.77079218 +1 4.6170475 +1 -3.7832015 +1
Co 0.06924380 +1 3.5195661 +1 -2.6246029 +1
Co -3.11569256 +1 4.3971109 +1 -4.8266621 +1
Co -4.72684377 +1 3.1475049 +1 -3.7171466 +1
Co 0.25692026 +1 6.7621263 +1 -4.8615568 +1
Co -1.34531170 +1 5.4812147 +1 -3.7602340 +1
Co 2.73779344 +1 -3.8632485 +1 -2.4999069 +1
Co 1.01438755 +1 -4.9578789 +1 -1.3859334 +1
Co 6.10197262 +1 -1.4831351 +1 -2.5580217 +1
Co 4.34510555 +1 -2.5498397 +1 -1.4348546 +1
Co 1.30925226 +1 -1.8486949 +1 -3.6643175 +1
Co -0.37789637 +1 -3.0012709 +1 -2.5057963 +1
Co 4.62091295 +1 0.5985200 +1 -3.6802380 +1
Co 2.96585687 +1 -0.5932724 +1 -2.5509735 +1
Co -0.24952374 +1 0.2980382 +1 -4.7445258 +1
Co -1.88130918 +1 -0.9554996 +1 -3.6333418 +1
Co 3.12686251 +1 2.6732852 +1 -4.8016087 +1
Co 1.53548369 +1 1.3968146 +1 -3.6927187 +1
Co -1.69586437 +1 2.3625766 +1 -5.9422711 +1
Co -3.35132638 +1 1.1789032 +1 -4.7774418 +1
Co 1.72853535 +1 4.6634440 +1 -5.9447137 +1
Co 0.02367803 +1 3.5011265 +1 -4.8415828 +1
Co 4.19975074 +1 -5.9302848 +1 -3.6283521 +1
Co 2.53033000 +1 -7.1086475 +1 -2.4590800 +1
Co 7.47121688 +1 -3.4198360 +1 -3.5927229 +1
Co 5.85476167 +1 -4.6988210 +1 -2.5048828 +1
Co 2.65225951 +1 -3.7703214 +1 -4.7060961 +1
Co 1.03614009 +1 -5.0064195 +1 -3.5898435 +1
Co 5.99500514 +1 -1.3506069 +1 -4.7659955 +1
Co 4.41517816 +1 -2.6838524 +1 -3.6485339 +1
Co 1.20054314 +1 -1.7303909 +1 -5.8847018 +1
Co -0.48406205 +1 -2.8869147 +1 -4.7158066 +1
Co 4.57739589 +1 0.6202606 +1 -5.8686161 +1
Co 2.89833640 +1 -0.5486939 +1 -4.7572492 +1
Co -0.16035331 +1 0.1619670 +1 -6.9244235 +1
Co -1.91636234 +1 -0.9414919 +1 -5.8506367 +1
Co 3.19958003 +1 2.5572914 +1 -7.0970737 +1
Co 1.43984721 +1 1.4936708 +1 -5.9032969 +1
Tv 6.71967966 +1 4.7477802 +1 -0.0790535 +1
Tv -5.79297753 +1 8.1343329 +1 -4.5317427 +1
Tv 5.79766376 +1 -8.2664792 +1 -4.2941745 +1