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Aenigmatite |
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Gasparik T, Parise J B, Reeder R J, Young V G, Wilford W S |
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American Mineralogist 84 (1999) 257-266 |
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Composition, stability, and structure of a new member of the aenigmatite group, |
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Na2Mg4+xFe2-2xSi6+xO20, synthesized at 13-14 GPa |
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_database_code_amcsd 0002100 |
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10.328 10.724 8.805 105.15 96.85 125.47 P-1 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 .5 .689 .012 .009 .015 .008 -.003 -.001 |
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Si1 0 0 .5 .060 .012 .009 .015 .008 -.003 -.001 |
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Fe1 0 0 .5 .251 .012 .009 .015 .008 -.003 -.001 |
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Mg2 0 .5 0 .646 .010 .013 .014 .005 .004 .000 |
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Si2 0 .5 0 .056 .010 .013 .014 .005 .004 .000 |
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Fe2 0 .5 0 .298 .010 .013 .014 .005 .004 .000 |
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Mg3 .3139 .8489 .1780 .699 .012 .011 .010 .008 .005 .005 |
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Si3 .3139 .8489 .1780 .061 .012 .011 .010 .008 .005 .005 |
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Fe3 .3139 .8489 .1780 .240 .012 .011 .010 .008 .005 .005 |
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Mg4 .7687 .8191 .1508 .724 .008 .008 .007 .005 .002 .002 |
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Si4 .7687 .8191 .1508 .063 .008 .008 .007 .005 .002 .002 |
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Fe4 .7687 .8191 .1508 .213 .008 .008 .007 .005 .002 .002 |
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Mg5 .0949 .9394 .0559 .765 .009 .015 .013 .007 .006 .007 |
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Si5 .0949 .9394 .0559 .066 .009 .015 .013 .007 .006 .007 |
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Fe5 .0949 .9394 .0559 .169 .009 .015 .013 .007 .006 .007 |
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Mg6 .5959 .9422 .0646 .728 .009 .011 .007 .006 .005 .005 |
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Si6 .5959 .9422 .0646 .063 .009 .011 .007 .006 .005 .005 |
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Fe6 .5959 .9422 .0646 .209 .009 .011 .007 .006 .005 .005 |
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Mg7 .9920 .7350 .2649 .742 .007 .007 .008 .005 .000 .000 |
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Si7 .9920 .7350 .2649 .064 .007 .007 .008 .005 .000 .000 |
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Fe7 .9920 .7350 .2649 .194 .007 .007 .008 .005 .000 .000 |
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Si1 .4767 .2328 .3320 .008 .010 .004 .006 .003 .004 |
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Si2 .9836 .2339 .3451 .009 .011 .008 .007 .004 .006 |
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Si3 .7910 .3428 .2402 .007 .011 .003 .006 .003 .003 |
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Si4 .2793 .3399 .2254 .007 .008 .004 .005 .003 .003 |
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Si5 .6497 .9493 .4436 .008 .006 .008 .004 .003 .004 |
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Si6 .3549 .5602 .0458 .008 .005 .007 .004 .002 .002 |
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Na1 .2093 .6344 .3911 .013 .011 .014 .006 .001 .005 |
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Na2 .6621 .6118 .3698 .011 .014 .020 .008 .006 .010 |
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O1 .3555 .0650 .1628 .007 .009 .010 .005 .006 .007 |
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O2 .8600 .0659 .1743 .007 .011 .016 .007 .004 .007 |
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O3 .5595 .9605 .2915 .006 .012 .008 .005 .000 .004 |
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O4 .0255 .9357 .2693 .024 .030 .010 .020 .000 .003 |
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O5 .2314 .8718 .3902 .010 .004 .006 .006 .002 .001 |
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O6 .7486 .8827 .3901 .010 .005 .011 .005 .003 .004 |
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O7 .4926 .1955 .4984 .007 .013 .009 .006 .005 .005 |
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O8 .9556 .7774 .4830 .011 .014 .017 .005 -.002 .009 |
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O9 .8970 .3218 .3701 .013 .014 .012 .010 .004 .001 |
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O10 .4029 .3363 .3533 .009 .009 .007 .006 .005 .003 |
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O11 .6588 .1729 .0694 .011 .005 .005 .004 .001 -.002 |
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O12 .1538 .1675 .0617 .011 .005 .006 .003 .000 -.002 |
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O13 .5289 .7104 .0353 .013 .006 .007 .006 .004 .001 |
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O14 .0605 .7288 .0654 .006 .011 .025 .007 .001 .004 |
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O15 .2426 .6133 .1125 .008 .010 .007 .007 -.001 .000 |
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O16 .7512 .6099 .1283 .013 .007 .014 .003 .004 -.002 |
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O17 .4034 .5015 .1889 .008 .005 .009 .003 .004 .002 |
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O18 .9347 .5112 .2243 .007 .018 .011 .007 .003 .010 |
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O19 .1664 .3696 .3195 .007 .004 .013 .002 .005 .003 |
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O20 .6738 .3666 .3372 .005 .007 .005 .002 .003 .000 |
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(C2N2H10)8Sc8(ScO2)4(PO4)4(HPO4)12*12H2O |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012217 |
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8.603 15.476 16.504 90 96.877 90 P2_1/n |
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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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Sc1 .63355 .79805 .16364 .01278 .0122 .0157 .0107 .0006 .0023 -.0010 |
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Sc2 .49585 .89323 .52210 .01201 .0133 .0117 .0112 .0004 .0020 .0004 |
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Sc3 .02152 .76914 .29943 .01356 .0120 .0177 .0111 -.0003 .0022 -.0005 |
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P1 .22760 .76200 .13355 .0147 .0120 .0189 .0135 -.0028 .0023 -.0019 |
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P2 .26411 .71634 .47600 .0133 .0116 .0167 .0116 -.0005 .0018 -.0007 |
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P3 .81649 .60698 .19758 .0140 .0152 .0139 .0133 -.0004 .0034 .0003 |
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P4 .66826 .79002 .37165 .0151 .0140 .0200 .0119 .0010 .0039 -.0012 |
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O1 .3708 .99391 .45826 .0052 .0038 .0041 .0070 -.0010 -.0019 .0006 |
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O2 .6035 .86154 .42101 .0209 .0259 .0214 .0168 .0034 .0077 -.0030 |
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O3 .3147 .81082 .48960 .0194 .0201 .0172 .0206 -.0058 .0010 .0001 |
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O4 .5880 .79072 .28426 .0225 .0172 .0366 .0140 .0018 .0035 -.0017 |
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O5 .6605 .81028 .04101 .0194 .0204 .0228 .0162 .0049 .0069 .0019 |
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O6 .4075 .92627 .63045 .0209 .0243 .0219 .0176 -.0038 .0073 -.0008 |
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O7 .6546 .81416 .58558 .0243 .0278 .0209 .0226 .0067 -.0032 .0045 |
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O8 .8462 .79337 .37542 .0215 .0152 .0342 .0157 -.0015 .0039 -.0033 |
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O9 .1036 .88146 .33821 .0136 .0123 .0100 .0192 -.0052 .0048 -.0023 |
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O10 .8665 .81877 .20413 .0097 .0038 .0171 .0079 -.0014 -.0003 .0043 |
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O11 .5942 .92567 .17168 .0134 .0168 .0078 .0151 .0035 -.0001 -.0036 |
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O12 .9246 .64688 .26745 .0212 .0226 .0200 .0198 -.0012 -.0025 -.0035 |
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O13 .1684 .70545 .39177 .0196 .0236 .0202 .0141 -.0004 -.0015 .0000 |
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O14 .4025 .7650 .12961 .0244 .0130 .0404 .0201 -.0042 .0034 -.0039 |
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O15 .4091 .65773 .48163 .0224 .0150 .0260 .0267 .0043 .0040 .0021 |
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O16 .6354 .69990 .40934 .0233 .0198 .0243 .0274 .0002 .0095 .0034 |
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O17 .6832 .66644 .16491 .0204 .0210 .0167 .0233 .0024 .0015 .0000 |
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O18 .1930 .7606 .22181 .0254 .0177 .0430 .0166 -.0008 .0073 -.0024 |
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O19 .1600 .84756 .0925 .0314 .0357 .0219 .0334 -.0006 -.0083 .0025 |
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O20 .7298 .52811 .23276 .0249 .0222 .0254 .0273 -.0038 .0042 .0082 |
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O21 .5782 .4906 .3939 .0805 .054 .068 .114 -.007 -.012 .030 |
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N1 .3647 .9423 .2903 .0217 .0202 .0227 .0227 .0027 .0043 -.0030 |
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N2 .4073 .6187 .2922 .0373 .037 .030 .042 -.0044 -.0080 -.0082 |
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N3 .9038 .5948 .4442 .0380 .021 .039 .054 .0030 .0051 .021 |
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N4 .0050 .8790 .5096 .0288 .036 .0222 .0270 .0032 -.0008 -.0010 |
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C1 .4204 .9803 -.0006 .0257 .024 .025 .028 .0008 .0062 -.0014 |
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C2 .2841 .0002 .2278 .0264 .025 .031 .023 -.0005 .0038 .0022 |
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C3 .1683 .0552 .2670 .0314 .040 .025 .029 .0115 .0033 .0014 |
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C4 .0092 .0292 .4644 .0251 .033 .024 .020 .007 .007 .002 |
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C5 .040 .0300 .5231 .043 .054 .032 .041 .013 -.007 .004 |
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H1A .4241 .9735 .3273 .06 |
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H1B .4247 .9053 .2668 .07 |
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H1C .294 .9131 .3146 .022 |
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H2A .3341 .6492 .3132 .11 |
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H2B .4674 .654 .2669 .07 |
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H2C .466 .591 .3321 .17 |
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H3A .8074 .6162 .4424 .046 |
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H3B .9211 .5785 .3943 .08 |
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H3C .973 .6352 .4624 .057 |
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H5A .4046 .9623 .0541 .027 |
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H5B .3411 .023 -.0186 .047 |
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H6A .2297 .9664 .1837 .021 |
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H6B .3598 .0368 .2054 .048 |
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H7A .089 .0184 .2861 .043 |
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H7B .2221 .0854 .3136 .062 |
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H16 .5453 .6987 .4209 .08 |
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H19 .0755 .8375 .0656 .046 |
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H20 .7945 .4956 .2573 .06 |
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(C2N2H10)2Sc4(HPO4)8 |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012218 |
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9.4111 9.1066 9.6950 90 117.272 90 P2/n |
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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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Sc1 -.25 .39364 .25 .00416 .0049 .0037 .0036 0 .00165 0 |
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Sc2 .25 .11746 .25 .00395 .0052 .0033 .0034 0 .00192 0 |
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P1 -.16828 .10162 .06395 .00476 .0054 .0045 .0043 .00008 .00219 -.00100 |
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P2 .35592 .34309 .02725 .00506 .0052 .0050 .0045 -.00018 .00182 .00054 |
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O1 -.26632 .22278 .09113 .0084 .0086 .0082 .0081 .0014 .0036 -.0029 |
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O2 -.25286 .05986 -.10818 .0072 .0093 .0070 .0042 .0003 .0022 -.0022 |
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O3 -.15941 -.03650 .16485 .0099 .0134 .0083 .0088 -.0018 .0056 .0016 |
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O4 .00394 .14504 .11785 .0088 .0059 .0104 .0100 -.0010 .0034 -.0014 |
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O5 .25602 .26612 .09126 .0082 .0093 .0083 .0081 -.0008 .0049 .0036 |
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O6 .41231 .22249 -.05687 .0122 .0082 .0135 .0141 .0001 .0045 -.0064 |
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O7 .50552 .41304 .15275 .0079 .0065 .0087 .0073 -.0010 .0021 -.0017 |
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O8 .24952 .44982 -.09639 .0097 .0081 .0104 .0091 .0007 .0026 .0051 |
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N -.0569 .2954 -.1931 .0113 .0087 .0118 .0129 -.0019 .0046 -.0012 |
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C -.1681 .4070 -.1797 .0114 .0143 .0086 .0115 -.0010 .0060 -.0017 |
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H1A .0158 .2661 -.0966 .017 |
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H1B -.0050 .3363 -.2430 .017 |
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H1C -.1143 .2164 -.2478 .017 |
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H1D -.1201 .5059 -.1674 .014 |
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H1E -.1804 .3858 -.0856 .014 |
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H3A -.2509 -.0737 .1320 .012 |
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H6A .5111 .2086 -.0049 .015 |
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Sc4(HPO4)8*4(H3O) |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012219 |
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5.3048 8.8230 14.779 90 95.685 90 P2_1/c |
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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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Sc .23980 .46362 .35060 .00502 .0047 .0053 .0048 -.0003 -.0009 -.0003 |
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P1 .7761 .66159 .44067 .0054 .0057 .0057 .0046 .0002 -.0004 .0001 |
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O1 .5857 .5469 .40207 .0099 .0065 .0118 .0106 .0002 -.0025 -.0016 |
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O2 .7581 .6906 .54104 .0073 .0095 .0071 .0051 .0008 -.0001 .0004 |
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O3 .0463 .6227 .42201 .0085 .0062 .0090 .0105 .0025 .0015 -.0025 |
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O4 .7083 .8216 .39442 .0099 .0155 .0062 .0074 .0018 -.0022 .0018 |
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P2 .2839 .74173 .19024 .0057 .0053 .0059 .0055 -.0001 -.0012 .0007 |
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O5 .2336 .5928 .23510 .0088 .0093 .0081 .0087 -.0016 -.0007 .0034 |
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O6 .5555 .7973 .21704 .0072 .0047 .0089 .0076 -.0016 -.0018 .0017 |
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O7 .0921 .8620 .20752 .0074 .0045 .0087 .0091 .0016 .0004 .0001 |
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O8 .2618 .6992 .08477 .0082 .0096 .0081 .0065 .0016 -.0006 .0017 |
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O9 .2222 .0011 .3882 .0347 .038 .032 .0326 .010 -.0070 -.0035 |
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H4A .6837 .8108 .3378 .012 |
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H8A .2727 .7784 .0538 .010 |
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H9A .242 .0931 .407 .042 |
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H9B .347 -.055 .410 .042 |
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H9C .204 -.003 .3297 .042 |
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|
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Kolbeckite |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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Locality: synthetic |
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_database_code_amcsd 0012220 |
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5.4429 10.2513 8.9094 90 90.253 90 P2_1/n |
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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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Sc .0891 .33377 .2023 .0052 .0029 .0026 .0101 .0001 -.0008 .0008 |
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P .0864 .3467 -.1801 .0055 .0043 .0044 .0077 -.0001 -.0014 -.0005 |
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O2 .1165 .4948 -.1825 .0083 .0078 .0080 .0092 .0002 .0000 .0001 |
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O3 .1068 .2950 -.0199 .0196 .0209 .0186 .0192 .0001 .0000 .0003 |
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O4 -.1660 .3126 -.2482 .0122 .012 .0119 .013 .0004 -.0008 -.0005 |
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O5 .2842 .2852 -.2755 .0117 .0112 .0109 .0130 -.0002 .0002 -.0004 |
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Wat1 .3974 .4620 .2036 .0261 .025 .025 .028 -.0003 .0001 -.0003 |
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Wat6 .0746 .3654 .4442 .030 .030 .030 .029 .0010 -.0002 -.0001 |
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|
| Download AMC data (View Text File)
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