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Ettringite |
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Hartman M R, Berliner R |
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Cement and Concrete Research 36 (2006) 364-370 |
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Investigation of the structure of ettringite by time-of-flight neutron powder |
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diffraction techniques |
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Locality: synthetic |
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_database_code_amcsd 0012178 |
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11.166881 11.166881 21.35366 90 90 120 P31c |
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atom x y z occ Uiso |
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Ca1 .01728 .81739 .87354 .0016 |
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Ca2 .99562 .18454 .12035 .0053 |
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Al1 0 0 0 .0087 |
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Al2 0 0 .2500 .0145 |
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S1 1/3 2/3 .48610 .0034 |
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S2 1/3 2/3 .75133 .0010 |
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S3 1/3 2/3 .00518 .0031 |
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O1 .98382 .12132 .94179 .00018 |
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H1 .98854 .20257 .96238 .9623 .0217 |
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O2 .98842 .86144 .04767 .00153 |
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H2 .01959 .80734 .03030 .9623 .0062 |
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O3 -.00939 .12449 .80253 .00081 |
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H3 -.00130 .20769 .78399 .9623 .0304 |
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O4 .00098 .86182 .18962 .00127 |
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H4 .00302 .79409 .21801 .9623 .0059 |
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O5 -.01163 .33879 .04562 .0144 |
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H5a .06576 .41250 .02238 .9623 .0183 |
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H5b -.08851 .35436 .03612 .9623 .0272 |
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O6 .00925 .66069 .95641 .0064 |
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H6a -.08154 .58617 .96669 .9623 .0128 |
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H6b .08387 .64300 .96162 .9623 .0219 |
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O7 .00390 .34609 .20013 .0088 |
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H7a .07465 .40037 .22763 .9623 .0300 |
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H7b -.07236 .35908 .21121 .9623 .0254 |
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O8 .99670 .65662 .78884 .0048 |
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H8a .91400 .5666 .78262 .9623 .0224 |
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H8b .06053 .62622 .78286 .9623 .0314 |
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O9 .27089 .40715 .62005 .0042 |
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H9a .28372 .47302 .65001 .9623 .0612 |
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H9b .29146 .46375 .57734 .9623 .0358 |
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O10 .75483 .60037 .37292 .0254 |
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H10a .70681 .53234 .33675 .9623 .0344 |
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H10b .70225 .535754 .40751 .9623 .0109 |
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O11 .25358 .41070 .13011 .0124 |
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H11a .31831 .37355 .12870 .9623 .0536 |
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H11b .28293 .49551 .10470 .9623 .0039 |
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O12 .75758 .58990 .86986 .0107 |
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H12a .70580 .64553 .87646 .9623 .0284 |
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H12b .68462 .49216 .85504 .9623 .0686 |
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O13 1/3 2/3 .42314 .0208 |
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O14 1/3 2/3 .81909 .0465 |
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O15 1/3 2/3 .06442 .0192 |
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O16 .19724 .62973 .51087 .0106 |
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O17 .19730 .63822 .71742 .0238 |
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O18 .18695 .56856 -.01993 .0069 |
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O19 .19655 .62933 .23225 .4986 .00016 |
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H19a .27865 .63321 .24555 .4774 .0311 |
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H19b .21255 .72514 .20972 .4774 .0277 |
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