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Charoite |
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Rozhdestvenskaya I, Mugnaioli E, Czank M, Depmeier W, Kolb U, Reinholdt A, Weirich T |
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Mineralogical Magazine 74 (2010) 159-177 |
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The structure of charoite, (K,Sr,Ba,Mn)15-16(Ca,Na)32[(Si70(O,OH)180)](OH,F)4.0*nH2O, |
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solved by conventional and automated electron diffraction |
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Note: this is polytype charoite-90 |
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Locality: Murun massif, Yakutiya, Russia |
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_database_code_amcsd 0017698 |
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31.96 19.64 7.09 90 90.0 90 P2_1/m |
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atom x y z occ Uiso |
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K1 .4857 .25 .1277 .051 |
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K2 .5984 .25 .6310 .051 |
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K3 .7397 .1140 .6273 .074 |
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K4 .3562 .25 .8515 .57 .088 |
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BaK4 .3562 .25 .8515 .16 .088 |
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MnK4 .3562 .25 .8515 .18 .088 |
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K5 .6903 .25 .135 .55 .096 |
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K6 .2060 .0453 .8787 .79 .054 |
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K7 .0495 .196 .870 .12 .016 |
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Sr .3419 .25 .380 .50 .078 |
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CaNa1 .9654 .0640 .6206 .36 .058 |
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Na1 .9654 .0640 .6206 .64 .058 |
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CaNa2 .9668 .0759 .1341 .05 .060 |
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Na2 .9668 .0759 .1341 .95 .060 |
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Ca1 .8769 .1474 .3786 .058 |
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Ca2 .8780 .1446 .8814 .057 |
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Ca3 .5412 .0429 .8787 .052 |
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Ca4 .5415 .0397 .3768 .045 |
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Ca5 .3478 .0715 .1215 .053 |
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Ca6 .3484 .0706 .6257 .057 |
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Si1 .4975 .1754 .6261 .068 |
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Si2 .4425 .1033 .3372 .048 |
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Si3 .4418 .1051 .9050 .057 |
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Si4 .5881 .1723 .1272 .055 |
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Si5 .6399 .1039 .4197 .044 |
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Si6 .6381 .1014 .8464 .069 |
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Si7 .7036 .0558 .1332 .051 |
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Si8 .7858 .1385 .1249 .044 |
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Si9 .7921 .25 .838 .083 |
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Si10 .7918 .25 .416 .053 |
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Si11 .2660 .1753 .6606 .068 |
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Si12 .2662 .1792 .0792 .056 |
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Si13 .2518 .0672 .3719 .063 |
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Si14 .8288 .0161 .6262 .052 |
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Si15 .1059 .0259 .0964 .040 |
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Si16 .1072 .0236 .6504 .062 |
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Si17 .0573 .1071 .3699 .063 |
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Si18 .0202 .25 .3784 .021 |
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Si19 .9469 .25 .0906 .105 |
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Si20 .9479 .25 .6600 .080 |
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O1 .5136 .25 .632 .065 |
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O2 .4665 .1712 .800 .071 |
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O3 .4642 .1637 .452 .074 |
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O4 .5340 .1251 .620 .072 |
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O5 .4467 .1271 .114 .116 |
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O6 .3943 .1112 .392 .073 |
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O7 .4672 .0316 .386 .076 |
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O8 .3915 .1087 .866 .062 |
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O9 .4664 .0352 .869 .060 |
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O10 .5717 .25 .112 .075 |
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O11 .6170 .1664 .311 .045 |
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O12 .6164 .1687 .956 .072 |
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O13 .5504 .1215 .138 .072 |
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O14 .6871 .1021 .310 .052 |
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O15 .6516 .1308 .633 .099 |
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O16 .6146 .0357 .417 .079 |
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O17 .6839 .0952 .955 .081 |
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O18 .6132 .0321 .862 .072 |
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O19 .7539 .0732 .129 .057 |
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O20 .3087 .0188 .872 .086 |
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O21 .7683 .1888 .317 .062 |
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O22 .7725 .1845 .949 .081 |
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O23 .8326 .1144 .132 .077 |
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O24 .7794 .25 .629 .044 |
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O25 .8433 .25 .866 .056 |
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O26 .8407 .25 .390 .047 |
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O27 .2489 .25 .590 .089 |
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O28 .2418 .1164 .549 .054 |
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O29 .2493 .1674 .869 .075 |
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O30 .3163 .1777 .627 .074 |
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O31 .2452 .25 .167 .054 |
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O32 .2409 .1193 .183 .080 |
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O33 .3180 .1759 .101 .076 |
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O34 .2218 .0062 .360 .037 |
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O35 .2977 .0451 .388 .102 |
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O36 .1529 .0162 .186 .083 |
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O37 .1517 .0180 .548 .075 |
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O38 .8352 .0925 .638 .084 |
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O39 .0835 .0881 .193 .077 |
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O40 .1135 .0468 .8681 .049 |
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O41 .9212 .0443 .890 .062 |
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O42 .9191 .0434 .365 .069 |
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O43 .0853 .0872 .556 .084 |
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O44 .0510 .1842 .366 .086 |
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O45 .0157 .0603 .371 .066 |
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O46 .9919 .25 .185 .106 |
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O47 .9941 .25 .567 .135 |
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O48 .9655 .25 .879 .048 |
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O49 .9256 .1811 .131 .070 |
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O50 .9249 .1809 .620 .058 |
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OH .0200 .054 .901 .5 .154 |
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FOH .0200 .054 .901 .5 .154 |
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Wat1 .7140 .25 .602 .31 .013 |
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Wat2 .1754 .2115 .339 .46 .043 |
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Wat3 .400 .25 .547 .36 .060 |
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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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Charoite |
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Rozhdestvenskaya I V, Mugnaioli E, Czank M, Depmeier W, Kolb U, Merlino S |
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Mineralogical Magazine 75 (2011) 2833-2846 |
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Essential features of the polytypic charoite-96 structure compared to charoite-90 |
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Note: This structure is polytype charoite-96 |
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Locality: Murun massif in Yakutia, Sakha Republic, Siberia, Russia |
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_database_code_amcsd 0018568 |
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32.11 19.77 7.23 90 95.85 90 P2_1/m |
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atom x y z occ Uiso |
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Na(1) .9601 .0686 .364 .94 .031 |
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Na(2) .9649 .0708 .845 .89 .025 |
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Ca(1) .8773 .14569 .569 .052 |
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Ca(2) .8731 .1464 .065 .032 |
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Ca(3) .5411 .0442 .896 .048 |
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Ca(4) .5413 .0434 .395 .025 |
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Ca(5) .3514 .0663 .050 .043 |
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Ca(6) .3481 .0697 .542 .020 |
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K(1) .4834 .25 .605 .045 |
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K(2) .5963 .25 .185 .092 |
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K(3) .7364 .1201 .248 .85 .038 |
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K(4) .3584 .25 .306 .083 |
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K(5) .6971 .25 .761 .92 .051 |
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K(6) .2002 .051 .189 .48 .052 |
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Sr .3608 .25 .849 .69 .056 |
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Si(1) .4953 .1717 .134 .026 |
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Si(2) .4392 .0965 .383 .068 |
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Si(3) .4413 .1030 .815 .045 |
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Si(4) .5866 .1741 .662 .030 |
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Si(5) .6409 .1029 .413 .045 |
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Si(6) .6408 .1039 .987 .040 |
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Si(7) .6966 .0578 .712 .035 |
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Si(8) .7849 .1440 .765 .047 |
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Si(9) .7910 .25 .050 .018 |
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Si(10) .7941 .25 .482 .030 |
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Si(11) .2667 .1775 .481 .052 |
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Si(12) .2638 .1794 .041 .026 |
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Si(13) .2558 .0671 .736 .049 |
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Si(14) .8271 .0144 .299 .075 |
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Si(15) .1048 .0245 .945 .026 |
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Si(16) .1046 .0245 .392 .070 |
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Si(17) .0561 .1051 .660 .059 |
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Si(18) .0209 .25 .652 .016 |
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Si(19) .9429 .25 .885 .035 |
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Si(20) .9448 .25 .318 .073 |
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O(1) .511 .25 .159 .080 |
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O(2) .466 .157 .946 .035 |
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O(3) .464 .166 .302 .041 |
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O(4) .532 .120 .137 .060 |
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O(5) .438 .125 .592 .078 |
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O(6) .3908 .100 .308 .084 |
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O(7) .472 .035 .395 .059 |
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O(8) .393 .112 .803 .049 |
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O(9) .466 .032 .870 .039 |
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O(10) .571 .25 .724 .120 |
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O(11) .6151 .163 .487 .038 |
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O(12) .609 .163 .885 .034 |
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O(13) .550 .119 .632 .042 |
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O(14) .6845 .103 .538 .019 |
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O(15) .649 .132 .205 .041 |
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O(16) .616 .033 .386 .064 |
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O(17) .685 .091 .894 .062 |
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O(18) .613 .040 .948 .064 |
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O(19) .7473 .081 .736 .017 |
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O(20) .306 .025 .272 .066 |
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O(21) .776 .183 .565 .037 |
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O(22) .7713 .184 .939 .036 |
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O(23) .834 .116 .777 .088 |
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O(24) .777 .25 .264 .080 |
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O(25) .841 .25 .073 .063 |
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O(26) .844 .25 .537 .020 |
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O(27) .249 .25 .516 .024 |
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O(28) .242 .113 .553 .056 |
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O(29) .249 .171 .248 .075 |
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O(30) .313 .176 .518 .045 |
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O(31) .246 .25 .941 .081 |
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O(32) .251 .125 .890 .093 |
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O(33) .313 .187 .030 .035 |
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O(34) .221 .009 .745 .046 |
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O(35) .300 .031 .765 .095 |
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O(36) .150 .032 .851 .058 |
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O(37) .147 .012 .516 .034 |
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O(38) .836 .098 .298 .062 |
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O(39) .082 .086 .843 .077 |
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O(40) .111 .043 .172 .082 |
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O(41) .920 .044 .079 .060 |
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O(42) .915 .045 .607 .049 |
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O(43) .081 .089 .476 .039 |
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O(44) .0519 .186 .628 .033 |
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O(45) .014 .058 .634 .064 |
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O(46) .987 .25 .795 .036 |
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O(47) .980 .25 .492 .080 |
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O(48) .958 .25 .107 .130 |
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O(49) .925 .176 .841 .061 |
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O(50) .920 .176 .334 .088 |
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OH .007 .047 .143 .5 .092 |
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F .007 .047 .143 .5 .092 |
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Wat .697 .25 .261 .41 .180 |
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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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