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Woodruffite |
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Post J E, Heaney P J, Cahill C L, Finger L W |
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American Mineralogist 88 (2003) 1697-1702 |
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Woodruffite: A new Mn oxide structure with 3x4 tunnels |
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Sample: at T = 100 K |
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_database_code_amcsd 0003182 |
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24.765 2.8473 9.559 90 93.77 90 C2/m |
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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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Mn1 .1998 0 .0142 .006 .001 .000 .012 0 .002 0 |
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Mn2 .0920 .5 .0059 .003 .005 .000 .004 0 -.001 0 |
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Mn3 .0094 0 .2356 .940 .004 .004 .000 .008 0 .002 0 |
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Mn4 0 .5 .5 .012 .016 .007 .014 0 .004 0 |
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Zn1 .3026 -.6439 .4823 .330 .066 .017 .171 .017 .004 .012 .006 |
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Zn2 0 0 0 .085 .00 |
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O1 .0645 0 .1117 .004 |
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O2 .2727 0 .0993 .005 .005 .000 .013 0 .003 0 |
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O3 .1766 .5 .1236 .009 .010 .000 .020 0 .008 0 |
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O4 .0288 .5 -.1502 .008 .006 .001 .018 0 .003 0 |
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O5 .0454 .5 .3497 .010 .016 .007 .009 0 -.003 0 |
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O6 .1300 0 -.0820 .004 |
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O7 -.0365 0 .3990 .013 .019 .014 .009 0 .001 0 |
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Wat1 .2388 0 .6170 .24 .086 |
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Wat2 .3454 0 .6155 .840 .048 |
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Wat3 .2619 0 .3867 .64 .075 |
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Wat4 .3622 -.6850 .3499 .48 .063 |
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View JMOL 3-D Structure (permalink)
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