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Witherite |
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Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
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Physics and Chemistry of Minerals 27 (2000) 467-473 |
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Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 0.00 GPa |
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_database_code_amcsd 0008420 |
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5.316 8.892 6.428 90 90 90 Pmcn |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .25 .41631 .75462 .00914 .00867 .00871 .01004 0 0 .00045 |
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C .25 .7563 .9197 .0105 .0115 .0115 .0086 0 0 -.0016 |
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O1 .25 .9010 .9115 .0158 .0170 .0101 .0201 0 0 -.0016 |
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O2 .4596 .6841 .9194 .0156 .0110 .0142 .0216 .0025 -.0022 .0013 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 1.26 GPa |
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_database_code_amcsd 0008421 |
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5.300 8.868 6.318 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7557 .011 |
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C .25 .758 .925 .051 |
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O1 .25 .903 .907 .017 |
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O2 .462 .683 .927 .014 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 1.98 GPa |
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_database_code_amcsd 0008422 |
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5.292 8.856 6.246 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4159 .7553 .015 |
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C .25 .757 .916 .048 |
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O1 .25 .899 .894 .021 |
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O2 .460 .680 .918 .022 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 2.95 GPa |
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_database_code_amcsd 0008423 |
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5.282 8.843 6.148 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7554 .012 |
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C .25 .765 .904 .012 |
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O1 .25 .904 .897 .022 |
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O2 .459 .684 .911 .014 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 3.94 GPa |
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_database_code_amcsd 0008424 |
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5.274 8.838 6.060 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7559 .011 |
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C .25 .752 .905 .017 |
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O1 .25 .901 .894 .014 |
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O2 .461 .678 .910 .012 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 4.56 GPa |
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_database_code_amcsd 0008425 |
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5.269 8.838 5.999 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7562 .011 |
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C .25 .756 .906 .016 |
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O1 .25 .905 .891 .011 |
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O2 .460 .680 .908 .009 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 5.50 GPa |
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_database_code_amcsd 0008426 |
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5.260 8.846 5.895 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4167 .7557 .011 |
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C .25 .760 .899 .017 |
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O1 .25 .901 .892 .015 |
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O2 .461 .684 .903 .011 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 6.20 GPa |
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_database_code_amcsd 0008427 |
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5.255 8.852 5.838 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7560 .010 |
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C .25 .762 .895 .021 |
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O1 .25 .901 .883 .011 |
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O2 .462 .682 .900 .013 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 7.05 GPa |
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_database_code_amcsd 0008428 |
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5.251 8.868 5.762 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4168 .7551 .011 |
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C .25 .768 .905 .011 |
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O1 .25 .900 .875 .015 |
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O2 .460 .684 .892 .014 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 7.2 GPa |
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_database_code_amcsd 0008429 |
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5.258 5.258 5.64 90 90 120 P-31c |
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atom x y z |
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Ba 2/3 1/3 .25 |
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C 0 0 .25 |
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O .140 .860 .25 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Wadsleyite II |
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Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
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McCammon C A, Kawamoto T, van Aken P A |
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Physics and Chemistry of Minerals 31 (2005) 691-705 |
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Crystal chemistry of wadsleyite II and water in the Earth's interior |
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Sample: 1 |
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Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4 |
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_database_code_amcsd 0008922 |
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5.6884 28.9238 8.2382 90 90 90 Imma |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .25 .25 .75 .0092 .0099 .0081 .0096 0 .0046 0 |
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Mg2 .5 .19993 .4938 .0110 .013 .0051 .0146 0 0 .0004 |
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Mg3 .5 .10025 .5287 .96 .0083 .0096 .0068 .0084 0 0 -.0001 |
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Fe2+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
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Fe3+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
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Mg4 .5 0 .5 .0109 .012 .006 .014 0 0 -.0026 |
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Mg5 .25 .14993 .25 .904 .0091 .0081 .0112 .0081 0 -.0038 0 |
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Mg6 .25 .04885 .25 .954 .0069 .0061 .0090 .0058 0 -.0003 0 |
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Si1 0 .25 .3774 .253 .0068 .0055 .0068 .0080 0 0 0 |
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Si2 0 .15249 .6167 .458 .0050 .0057 .0043 .0048 0 0 .0002 |
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Si3 0 .04869 .6157 .502 .0073 .0063 .0077 .0078 0 0 .0001 |
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O1 0 -.00491 .2570 .5 .0073 .010 .012 .010 0 0 .0025 |
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O2 0 .09960 .2246 .5 .0109 .0071 .0136 .0119 0 0 .0003 |
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O3 0 .20301 .2598 .5 .0098 .009 .0109 .0089 0 0 .0007 |
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O4 .2377 .05008 .5056 .0126 .016 .0110 .0104 -.0025 .0013 -.0007 |
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O5 .2411 .15066 .5050 .0041 .0023 .0016 .0083 -.002 .0018 .0004 |
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O6 .2416 .25 .4956 .5 .0096 .006 .012 .011 0 .0032 0 |
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O7 0 .09990 .7174 .5 .0099 .0087 .0128 .0082 0 0 .0014 |
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O8 0 .19653 .7468 .5 .0107 .008 .0160 .0081 0 0 .0039 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wadsleyite II |
| |
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
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McCammon C A, Kawamoto T, van Aken P A |
| |
Physics and Chemistry of Minerals 31 (2005) 691-705 |
|
Crystal chemistry of wadsleyite II and water in the Earth's interior |
|
Sample: 2 |
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Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4 |
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_database_code_amcsd 0008923 |
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5.6896 29.104 8.243 90 90 90 Imma |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .25 .25 .75 .852 .0100 .009 .010 .012 0 .0006 0 |
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Fe2+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
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Fe3+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
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Mg2 .5 .19934 .4927 .0093 .012 .003 .013 0 0 .0004 |
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Mg3 .5 .0998 .5279 .95 .0098 .0110 .0076 .0106 0 0 .0035 |
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Fe2+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
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Fe3+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
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Mg4 .5 0 .5 .91 .012 .011 .010 .016 0 0 -.0022 |
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Fe2+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
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Fe3+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
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Mg5 .25 .15017 .25 .854 .0116 .0107 .014 .0102 0 -.0006 0 |
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Mg6 .25 .04883 .25 .961 .0065 .0091 .0082 .0021 0 -.0023 0 |
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Si1 0 .25 .3779 .256 .0089 .010 .008 .0087 0 0 0 |
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Si2 0 .15225 .6163 .425 .0020 .0044 .0004 .0012 0 0 -.0002 |
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Si3 0 .04876 .6158 .514 .0100 .0072 .0110 .0119 0 0 -.0009 |
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O1 0 -.0051 .2518 .5 .0133 .014 .015 .011 0 0 -.006 |
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O2 0 .0998 .2263 .5 .0126 .0060 .020 .012 0 0 -.005 |
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O3 0 .2029 .2636 .5 .0093 .012 .012 .004 0 0 -.004 |
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O4 .241 .0512 .5056 .019 .033 .005 .018 .000 -.003 -.002 |
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O5 .2426 .1517 .5032 .0024 .000 .000 .0063 .001 -.0024 .0001 |
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O6 .2350 .25 .4948 .5 .0032 -.004 .012 .001 0 -.0032 0 |
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O7 0 .0990 .7171 .5 .0118 .012 .011 .013 0 0 -.008 |
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O8 0 .1962 .7429 .5 .0101 .010 .009 .011 0 0 .002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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