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Scolecite |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 14 (2002) 567-574 |
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High-pressure structural behaviour of scolecite |
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Sample: P = .0001 GPa |
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_database_code_amcsd 0006933 |
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6.533 19.030 9.830 90 109.95 90 Cc |
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atom x y z Uiso |
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Ca .1613 .14323 .0521 .0132 |
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Si1 .5 .37057 0 .0081 |
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Si2 .2298 .33184 .2001 .0077 |
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Si3 .5400 .08257 .3312 .0075 |
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Al1 .9344 .46209 .0998 .0081 |
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Al2 .3555 .21662 .4338 .0077 |
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O1 .5420 .0315 .4608 .0136 |
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O2 .4472 .0460 .1744 .0110 |
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O3 .3836 .1513 .3156 .0124 |
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O4 .1154 .1998 .4681 .0130 |
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O5 .3535 .2994 .3582 .0105 |
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O6 .0868 .2712 .0905 .0126 |
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O7 .4143 .3587 .1345 .0139 |
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O8 .0767 .3956 .2148 .0135 |
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O9 .7894 .1101 .3565 .0128 |
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O10 .6602 .4369 .0342 .0141 |
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Wat1 .8908 .0803 .1083 .0316 |
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Wat2 .9085 .3260 .4404 .0357 |
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Wat3 .5782 .4454 .3742 .0259 |
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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 (permalink) |
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Scolecite |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 14 (2002) 567-574 |
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High-pressure structural behaviour of scolecite |
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Sample: P = 1.77 GPa |
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_database_code_amcsd 0006934 |
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6.471 18.804 9.723 90 109.79 90 Cc |
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atom x y z Uiso |
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Ca .163 .1423 .054 .012 |
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Si1 .5 .3701 0 .004 |
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Si2 .231 .3333 .207 .013 |
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Si3 .541 .0835 .332 .004 |
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Al1 .935 .4628 .101 .003 |
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Al2 .361 .2185 .439 .013 |
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O1 .548 .030 .459 .018 |
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O2 .445 .046 .169 .020 |
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O3 .387 .154 .318 .007 |
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O4 .118 .201 .478 .009 |
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O5 .363 .303 .365 .014 |
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O6 .090 .271 .095 .013 |
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O7 .414 .360 .136 .009 |
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O8 .075 .397 .218 .009 |
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O9 .793 .113 .352 .007 |
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O10 .661 .437 .034 .009 |
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Wat1 .899 .077 .112 .033 |
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Wat2 .912 .325 .438 .034 |
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Wat3 .587 .447 .371 .032 |
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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 (permalink) |
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Scolecite |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 14 (2002) 567-574 |
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High-pressure structural behaviour of scolecite |
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Sample: P = 3.38 GPa |
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_database_code_amcsd 0006935 |
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6.430 18.631 9.363 90 109.60 90 Cc |
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atom x y z Uiso |
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Ca .163 .1414 .053 .010 |
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Si1 .5 .3705 0 .006 |
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Si2 .230 .3342 .208 .009 |
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Si3 .544 .0839 .331 .004 |
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Al1 .935 .4628 .101 .006 |
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Al2 .360 .2189 .443 .009 |
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O1 .561 .031 .467 .011 |
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O2 .446 .048 .175 .018 |
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O3 .386 .153 .319 .009 |
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O4 .113 .201 .473 .009 |
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O5 .369 .302 .371 .016 |
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O6 .086 .273 .098 .007 |
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O7 .413 .362 .137 .015 |
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O8 .066 .398 .222 .006 |
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O9 .793 .113 .352 .005 |
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O10 .657 .434 .033 .005 |
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Wat1 .899 .073 .109 .027 |
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Wat2 .910 .323 .441 .030 |
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Wat3 .594 .447 .370 .025 |
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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 (permalink) |
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Scolecite |
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Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 14 (2002) 567-574 |
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High-pressure structural behaviour of scolecite |
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Sample: P = .0001 GPa (after compression) |
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Note: y-coordinate of O5 altered to match bond lengths |
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_database_code_amcsd 0006936 |
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6.542 18.842 9.863 90 109.89 90 Cc |
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atom x y z Uiso |
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Ca .1610 .14330 .0512 .0122 |
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Si1 .5 .37076 0 .0072 |
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Si2 .2292 .33187 .1996 .0070 |
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Si3 .5395 .08247 .3307 .0066 |
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Al1 .9339 .46211 .0991 .0075 |
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Al2 .3549 .21648 .4334 .0067 |
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O1 .5412 .0316 .4607 .0133 |
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O2 .4477 .0455 .1738 .0109 |
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O3 .383 .1516 .3154 .0117 |
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O4 .1153 .1995 .4679 .0128 |
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O5 .3529 .2993 .3579 .0091 |
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O6 .0858 .2713 .0902 .0111 |
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O7 .4147 .3586 .1350 .0135 |
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O8 .0759 .3957 .2139 .0126 |
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O9 .7900 .1095 .3570 .0118 |
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O10 .6602 .4369 .0342 .0126 |
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Wat1 .8906 .0807 .1075 .031 |
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Wat2 .9077 .3259 .4393 .035 |
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Wat3 .5785 .4449 .3743 .027 |
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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 (permalink) |
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Scolecite |
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Stuckenschmidt E, Joswig W, Baur W H, Hofmeister W |
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Physics and Chemistry of Minerals 24 (1997) 403-410 |
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Scolecite, Part I: Refinement of high-order data, separation of |
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internal and external vibrational amplitudes from displacement parameters |
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_database_code_amcsd 0008025 |
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18.502 18.974 6.525 90 90.615 90 Fd |
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atom x y z Uiso |
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Ca .47393 .73179 .36470 .01099 |
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Al1 .53302 .59168 .61120 .00588 |
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Al10 .45014 .41292 .61564 .00617 |
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Si1 .50000 .50440 .00000 .00603 |
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Si2 .64989 .70685 .62019 .00577 |
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Si20 .33444 .29244 .62550 .00564 |
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O1 .51589 .57450 .86835 .00164 |
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O10 .48314 .43812 .85594 .01280 |
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O2 .57062 .67464 .57552 .00858 |
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O20 .41280 .32898 .64013 .00906 |
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O3 .59211 .52626 .52419 .01076 |
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O30 .39248 .47951 .53072 .01229 |
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O4 .45456 .60378 .45885 .01146 |
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O40 .51956 .40642 .43755 .01202 |
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O5 .43275 .51631 .15256 .01214 |
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O50 .57178 .48514 .13908 .01113 |
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O6 .53024 .70120 .0625 .0328 |
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O60 .44574 .79528 .6629 .0292 |
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O7 .56282 .82040 .3583 .0243 |
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H61 .514 .667 .006 .08 |
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H62 .567 .727 .020 .052 |
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H601 .421 .772 .714 .06 |
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H602 .484 .800 .728 .10 |
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H71 .606 .819 .332 .050 |
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H72 .550 .861 .378 .046 |
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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 (permalink) |
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Scolecite |
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Kuntzinger S, Ghermani N E, Dusausoy Y, Lecomte C |
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Acta Crystallographica B54 (1998) 819-833 |
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Distribution and topology of the electron density in an aluminosilicate |
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compound from high-resolution X-ray diffraction data: the case of scolecite |
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Note: zeolite |
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_database_code_amcsd 0009906 |
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18.489 18.959 6.519 90 90.611 90 Fd |
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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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Si1 0 .00440 0 .0061 .00714 .00687 .00429 .00014 .00009 -.00013 |
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Si2 .14988 .20684 .62016 .00583 .00489 .00633 .00625 -.00064 -.00042 -.00035 |
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Si3 -.16554 -.20757 .62541 .00583 .00538 .00621 .00591 -.00086 .00040 .00020 |
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Al1 .03301 .09166 .61111 .0059 .00645 .00521 .00603 -.00011 -.00035 -.00013 |
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Al2 -.04989 -.08706 .61566 .00625 .00694 .00544 .00638 -.00084 .00011 .00038 |
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O1 .01582 .07447 .86835 .01097 .01699 .00843 .00753 -.00043 .00162 .00208 |
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O2 -.01686 -.06206 .85576 .01206 .01798 .00926 .00884 -.00019 -.00428 -.00316 |
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O3 .07063 .17453 .57520 .0084 .00592 .00668 .01256 -.00174 -.00200 .00118 |
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O4 -.08723 -.17095 .64018 .00879 .00711 .00714 .01211 -.00276 -.00032 .00089 |
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O5 .09212 .02618 .52445 .01053 .01108 .00824 .01227 .00245 -.00043 -.00421 |
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O6 -.10760 -.02037 .53075 .01215 .01259 .01138 .01251 .00360 .00175 .00581 |
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O7 .20442 .14616 .70868 .011 .00851 .01026 .01411 .00239 -.00546 -.00056 |
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O8 -.23048 -.15649 .68706 .01147 .00997 .01240 .01213 .00294 .00373 -.00024 |
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O9 .18249 .23368 .40244 .01229 .01055 .01698 .00941 -.00153 .00364 .00120 |
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O10 -.17813 -.23524 .38923 .01073 .00816 .01749 .00651 -.00047 -.00156 -.00336 |
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Ca .22398 .01820 .61487 .01066 .01040 .01143 .01012 -.00086 -.00087 -.00123 |
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Ow1 .03037 .20119 .0629 .03308 .05367 .02130 .02456 -.00610 .01784 -.00982 |
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Ow2 -.05422 -.20473 .1629 .02871 .02719 .03906 .02009 -.00773 .01034 -.01041 |
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Ow3 .06283 .32038 .3578 .02465 .01510 .01373 .04505 .00110 -.00359 .00385 |
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H11 .02405 .16035 -.01973 .04023 |
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H12 .05935 .23207 -.01574 .04873 |
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H21 -.0916 -.2196 .25195 .03301 |
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H22 -.02417 -.17535 .24588 .05306 |
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H31 .10722 .32241 .28559 .0364 |
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H32 .04359 .3668 .35317 .03909 |
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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 (permalink) |
| |
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