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Grossular |
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Lager G A, Rossman G R, Rotella F J, Schultz A J |
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American Mineralogist 72 (1987) 766-768 |
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Neutron-diffraction structure of a low-water grossular at 20K |
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_database_code_amcsd 0001109 |
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11.843 11.843 11.843 90 90 90 Ia-3d |
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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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Ca .125 0 .25 .00001 .00020 .00020 0 0 .00001 |
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Al 0 0 0 .00009 .00009 .00009 -.00003 -.00003 -.00003 |
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Si .375 0 .25 .00001 .00005 .00005 0 0 0 |
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O .03817 .04559 .65141 .00027 .00024 .00014 .00002 -.00004 .00004 |
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Andradite |
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Lager G A, Armbruster T, Rotella F J, Rossman G R |
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American Mineralogist 74 (1989) 840-851 |
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OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
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geometric-modeling studies |
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sample SB-1 |
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_database_code_amcsd 0001252 |
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12.057 12.057 12.057 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 0.0075 0.0075 0.0048 .0015 0 0 |
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FeY 0 0 0 .841 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002 |
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AlY 0 0 0 .159 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002 |
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Si .375 0 .25 .960 0.0035 0.0038 0.0038 0 0 0 |
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O .03923 .04842 .65500 0.0066 0.0075 0.0064 .0001 .0002 .0001 |
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Andradite |
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Lager G A, Armbruster T, Rotella F J, Rossman G R |
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American Mineralogist 74 (1989) 840-851 |
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OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
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geometric-modeling studies |
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sample SB-2 |
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_database_code_amcsd 0001253 |
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12.085 12.085 12.085 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 0.0079 0.0079 0.0049 .0021 0 0 |
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FeY 0 0 0 .752 0.0046 0.0046 0.0046 .0002 .0002 .0002 |
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AlY 0 0 0 .248 0.0046 0.0046 0.0046 .0002 .0002 .0002 |
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Si .375 0 .25 .915 0.0021 0.0028 0.0028 0 0 0 |
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O .03880 .04845 .65454 0.0090 0.0072 0.0068 -.0008 .0015 -.0006 |
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View JMOL 3-D Structure
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Andradite |
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Lager G A, Armbruster T, Rotella F J, Rossman G R |
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American Mineralogist 74 (1989) 840-851 |
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OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
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geometric-modeling studies |
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sample SB-3 |
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_database_code_amcsd 0001254 |
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12.106 12.106 12.106 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 0.0086 0.0086 0.0055 .0024 0 0 |
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FeY 0 0 0 .798 0.0052 0.0052 0.0052 .0004 .0004 .0004 |
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AlY 0 0 0 .202 0.0052 0.0052 0.0052 .0004 .0004 .0004 |
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Si .375 0 .25 .860 0.0026 0.0030 0.0030 0 0 0 |
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O .0387 .04860 .65441 0.0102 0.0083 0.0077 -.0008 .0017 -.0007 |
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Hibschite |
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Lager G A, Armbruster T, Rotella F J, Rossman G R |
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American Mineralogist 74 (1989) 840-851 |
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OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
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geometric-modeling studies |
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_database_code_amcsd 0001255 |
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12.010 12.010 12.010 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX 0 .25 .125 0.47 |
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AlY 0 0 0 0.66 |
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SiY .375 0 .25 .767 0.30 |
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O .03561 .04653 .64957 0.64 |
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D .0965 .0520 .6600 .233 1.71 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Vesuvianite |
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Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J |
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The Canadian Mineralogist 37 (1999) 763-768 |
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Hydrogen-atom positions in P4/nnc vesuvianite |
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_database_code_amcsd 0005604 |
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15.533 15.533 11.785 90 90 90 *P4/nnc |
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.25 .25 .25 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 |
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CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 |
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CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 |
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CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 |
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MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 |
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FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 |
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AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 |
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MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 |
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SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 |
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SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 |
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O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 |
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O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 |
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O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 |
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O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 |
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O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 |
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O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 |
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O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 |
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O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 |
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O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 |
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O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 |
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O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
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F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
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H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 |
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H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0 |
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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
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