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Reichenbachite |
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Anderson J B, Shoemaker G L, Kostiner E, Ruszala F A |
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American Mineralogist 62 (1977) 115-121 |
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The crystal structure of synthetic Cu5(PO4)2(OH)4, a polymorph of |
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pseudomalachite |
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_database_code_amcsd 0000558 |
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9.186 10.684 4.461 90 92.31 90 P2_1/a |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 0 .001632 .000920 .017239 0 .002444 0 |
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Cu2 .36470 .07582 .02040 .000772 .000810 .017616 .000229 -.000122 -.001050 |
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Cu3 .13548 .26393 .03540 .001128 .000767 .015225 .000382 -.001039 -.000735 |
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P .38740 .29890 .47930 .000712 .000723 .011199 -.000178 .000122 -.000157 |
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O1 -.0023 .1282 .2997 .001513 .001577 .016861 .000229 .000000 -.001627 |
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O2 .2932 .2155 .2560 .000920 .000964 .013841 -.000051 -.001100 -.000892 |
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O3 .2896 .3826 .6570 .003086 .001424 .020636 .000535 .002933 -.001732 |
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O4 .4725 .2051 .6834 .001424 .001292 .013967 -.000484 -.001283 .000945 |
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O5 .0724 .4202 .1625 .001246 .000635 .016106 -.000204 .000978 -.000052 |
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O6 .1687 .0890 -.1646 .001039 .000131 .016484 -.000459 .000917 -.001155 |
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Pseudomalachite |
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Shoemaker G L, Anderson J B, Kostiner E |
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American Mineralogist 62 (1977) 1042-1048 |
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Refinement of the crystal structure of pseudomalachite |
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_database_code_amcsd 0000600 |
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4.4728 5.7469 17.032 90 91.043 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 0 .015626 .007418 .001138 0 .001412 0 |
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Cu2 .0461 .4726 .08560 .014751 .009538 .000655 .003210 -.000098 .000102 |
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Cu3 -.0171 .3287 .25705 .015501 .006586 .000922 -.000973 -.001280 .000204 |
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P .5255 .0942 .13480 .009375 .007418 .000638 -.000097 -.000098 .000000 |
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O1 .7109 .1561 .0622 .014500 .011733 .000879 .000973 .000854 .000102 |
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O2 .3242 .3059 .1511 .015251 .009538 .000776 .005545 -.000263 -.000230 |
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O3 .7405 .0762 .2077 .014876 .006510 .000853 .000195 -.001149 .000204 |
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O4 .3487 .8725 .1247 .017501 .011354 .001535 -.002918 -.000788 -.000026 |
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OH5 .1722 .3201 -.0142 .012000 .008554 .000793 .001362 .000000 .000128 |
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OH6 .1521 .0719 .3166 .011000 .006207 .000707 -.000875 -.000427 .000281 |
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Ludjibaite |
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Shoemaker G L, Anderson J B, Kostiner E |
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American Mineralogist 66 (1981) 169-175 |
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The crystal structure of a third polymorph of Cu5(PO4)2(OH)4 |
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Note: related to pseudomalachite and ludjibaite |
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_database_code_amcsd 0000808 |
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4.445 5.873 8.668 103.62 90.35 93.02 P-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 .5 .5 .010281 .003926 .003489 -.000494 -.002876 .000156 |
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Cu2 0 0 0 .009393 .004080 .001762 -.001878 -.000669 .001042 |
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Cu3 0 .5 0 .011170 .003310 .003947 -.000593 .003678 .000729 |
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Cu4 .03434 -.03012 .32894 .011677 .006158 .001515 -.003657 .000201 .000781 |
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P .5087 .3265 .22657 .005458 .004080 .001868 -.000692 .000268 .000521 |
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O1 .6980 .3087 .0767 .012820 .006543 .002502 -.002471 .002274 .001198 |
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O2 .7054 .2946 .3657 .010154 .006774 .002925 -.002471 -.002608 .001302 |
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O3 .2844 .1029 .1873 .009900 .007390 .002114 -.004646 .000067 .000781 |
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O4 .6632 .4524 .7330 .012693 .006466 .005815 .003756 .000869 .000521 |
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OH5 .1695 .1955 .5272 .007743 .005388 .002114 -.000988 -.000535 .001198 |
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OH6 .1551 .2078 .8721 .006981 .004618 .001938 -.000593 .000669 .000781 |
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Triplite |
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Rea J R, Kostiner E |
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Acta Crystallographica B28 (1972) 2525-2529 |
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The crystal structure of manganese fluorophosphate, Mn2(PO4)F |
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Locality: synthetic |
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_database_code_amcsd 0009440 |
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13.410 6.5096 10.094 90 119.99 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn1 .05582 .26660 .99515 .00105 .00501 .00196 .00066 .00071 .00057 |
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Mn2 .34421 .39570 .64860 .00124 .00265 .00222 -.00016 .00091 .00008 |
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P .17571 .40582 .80601 .00063 .00200 .00130 -.00009 .00034 -.00004 |
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O1 .3069 .0816 .5828 .00159 .00330 .00193 -.00023 .00056 .00083 |
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O2 .2101 .1441 .1880 .00101 .00613 .00304 .00049 .00125 .00052 |
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O3 .4157 .0367 .3582 .00124 .00424 .00150 -.00046 .00002 .00048 |
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O4 .3677 .2826 .1451 .00150 .00241 .00307 -.00029 .00135 .00004 |
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F .0140 .0970 .3918 .00168 .00790 .00536 -.00009 .00194 -.00228 |
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Whitlockite |
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Kostiner E, Rea J R |
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Acta Crystallographica B32 (1976) 250-253 |
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The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14 |
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Locality: synthetic |
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_database_code_amcsd 0009550 |
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10.438 10.438 37.150 90 90 120 R3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn 0 0 0 .00208 .00208 .00013 .00104 0 0 |
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Ca1 .2954 .1585 .67216 .00871 .00455 .00025 .00504 -.00072 -.00050 |
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Ca2 .2813 .1464 .56572 .00229 .00232 .00014 .00122 -.00002 -.00004 |
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Ca3 .3874 .1798 .76784 .00278 .00211 .00014 .00128 -.00013 -.00005 |
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P1 0 0 .75426 .00263 .00263 .00038 .00131 0 0 |
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P2 .3166 .1431 .86498 .00208 .00186 .00014 .00116 .00001 .00002 |
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P3 .3524 .1590 .96737 .00180 .00208 .00012 .00082 .00002 .00004 |
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O1 .2798 .0955 .8259 .00495 .00443 .00016 .00278 .00009 .00010 |
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O2 .2449 .2318 .8783 .00428 .00413 .00024 .00315 .00014 .00003 |
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O3 .2708 .0006 .8868 .00287 .00208 .00014 .00110 .00014 .00020 |
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O4 .4868 .2415 .8711 .00223 .00174 .00027 .00079 .00016 .00002 |
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O5 .4017 .1953 .0075 .00492 .00321 .00014 .00211 -.00032 -.00008 |
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O6 .4020 .0512 .9542 .00348 .00394 .00018 .00257 -.00005 -.00002 |
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O7 .4174 .3063 .9473 .00403 .00272 .00015 .00085 .00017 .00020 |
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O8 .1817 .0802 .9629 .00195 .00253 .00021 .00091 -.00003 -.00011 |
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OH9 0 0 .7972 .00862 .00862 .00033 .00431 0 0 |
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O10 -.0182 .1303 .7425 .00410 .00247 .00040 .00226 .00046 .00029 |
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Gatehouseite |
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Ruszala F A, Anderson J B, Kostiner E |
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Inorganic Chemistry 16 (1977) 2417-2422 |
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Crystal structures of two isomorphs of arsenoclasite: |
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Co5(PO4)2(OH)4 and Mn5(PO4)2(OH)4 |
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Locality: synthetic |
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_database_code_amcsd 0012684 |
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9.110 18.032 5.6923 90 90 90 P2_12_12_1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn1 .37734 .12443 .4464 .002982 .000823 .007098 .000061 -.000048 -.000049 |
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Mn2 .39044 .02892 .9493 .003314 .000746 .007638 -.000137 .000145 .000000 |
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Mn3 .35093 .22503 .9350 .003404 .000846 .007330 -.000137 .000482 -.000097 |
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Mn4 .74725 .93286 .7653 .003073 .000792 .007716 .000015 -.000193 .000000 |
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Mn5 .50318 .81984 .0860 .003344 .000946 .007253 .000122 -.000096 -.000122 |
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P1 .6787 .12243 .8052 .002169 .000761 .005401 .000076 .000096 -.000146 |
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P2 .4297 .87349 .6197 .002500 .000700 .005864 .000076 -.000048 .000049 |
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O1 .7440 .8566 .0742 .002892 .000900 .007793 -.000183 .000048 .000049 |
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O2 .5093 .1271 .7760 .002741 .001069 .008719 -.000289 -.000723 .000219 |
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O3 .7260 .1713 .0110 .002741 .000884 .008641 .000198 -.000820 -.000268 |
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O4 .7177 .0424 .8803 .004097 .000661 .007947 .000107 -.000386 -.000317 |
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O5 .2603 .8755 .6195 .002651 .000992 .007793 -.000152 .000241 -.000268 |
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O6 .4959 .9297 .7944 .003042 .001061 .009953 .000122 -.000386 -.000706 |
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O7 .4833 .8908 .3715 .003073 .000923 .006712 -.000030 .000096 .000268 |
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O8 .4820 .7976 .7113 .003524 .000730 .007870 .000061 .000289 .000000 |
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OH9 .4675 .2175 .2538 .003163 .000861 .006790 -.000243 .000096 .000000 |
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OH10 .2648 .7950 .1190 .003555 .000853 .008256 -.000061 -.000241 -.000365 |
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OH11 .2545 .0434 .6427 .003765 .000869 .007716 .000030 .000241 -.000049 |
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OH12 .5181 .0481 .2704 .003163 .000761 .008719 .000335 -.000579 -.000097 |
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|
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Co5(OH)4(PO4)2 |
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Ruszala F A, Anderson J B, Kostiner E |
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Inorganic Chemistry 16 (1977) 2417-2422 |
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Crystal structures of two isomorphs of arsenoclasite: Co5(PO4)2(OH)4 and Mn5(PO4)2(OH)4 |
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Locality: synthetic |
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_database_code_amcsd 0012685 |
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8.903 17.3970 5.5154 90 90 90 P2_12_12_1 |
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atom x y z Biso |
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Co1 .3772 .12597 .4463 .37 |
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Co2 .3815 .03206 .9533 .39 |
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Co3 .3566 .22173 .9309 .40 |
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Co4 .7496 .93130 .7671 .44 |
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Co5 .5066 .82190 .0864 .46 |
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P1 .6801 .1203 .8106 .24 |
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P2 .4293 .8718 .6250 .26 |
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O1 .7422 .8582 .0679 .43 |
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O2 .5076 .1227 .7788 .41 |
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O3 .7277 .1735 .0213 .56 |
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O4 .7273 .0399 .8966 .47 |
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O5 .2557 .8731 .6203 .37 |
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O6 .4972 .9293 .8110 .67 |
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O7 .4843 .8905 .3711 .50 |
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O8 .4815 .7928 .7220 .55 |
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OH9 .4666 .2199 .2531 .51 |
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OH10 .2615 .7972 .1215 .52 |
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OH11 .2576 .0412 .6385 .43 |
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OH12 .5159 .0512 .2675 .46 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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