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Titanite |
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Arlt T, Armbruster T, Ulmer P, Peters T |
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American Mineralogist 83 (1998) 657-660 |
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MnSi2O5 with the titanite structure: A new high-pressure phase in |
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the MnO-SiO2 binary |
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_database_code_amcsd 0002012 |
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6.332 8.161 6.583 90 114.459 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 .32050 .25 .0111 .0058 .0107 0 .0040 0 |
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Si(M) 0 0 0 .0062 .0054 .0058 .0003 .0028 -.0001 |
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Si(T) 0 .3234 .75 .0058 .0049 .0058 0 .0024 0 |
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O1 0 .0649 .25 .007 .007 .004 0 .001 0 |
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O2 -.1979 .5518 .0913 .0074 .0095 .0103 -.0013 .0035 -.0031 |
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O3 .0919 .2076 .6018 .010 .0053 .009 -.0010 .0057 -.0009 |
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Chondrodite |
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Lager G A, Ulmer P, Miletich R, Marshall W G |
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American Mineralogist 86 (2001) 176-180 |
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O-D...O bond geometry in OD-chondrodite |
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_database_code_amcsd 0002625 |
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4.74711 10.34888 7.90228 108.678 90 90 P2_1/b |
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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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Mg1 .5 0 .5 .0062 |
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Mg2 .00757 .17530 .30786 .0058 |
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Mg3 .48867 .88362 .07700 .0057 |
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Si .07907 .14085 .70210 .0030 |
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O1 .77429 .00303 .29532 .0057 |
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O2 .72763 .24381 .12865 .0049 |
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O3 .22440 .16834 .52880 .0067 |
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O4 .26198 .85634 .29678 .0064 |
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O5 .26277 .05998 .10482 .0123 .0138 .0091 .0137 .0060 .0096 .0037 |
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D1 .0886 .0192 .0168 .0467 .048 .030 .052 -.002 -.032 -.002 |
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D2 .4339 .1002 .2035 .0385 .032 .048 .030 -.001 -.008 .005 |
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 0.0001 GPa, X-ray |
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_database_code_amcsd 0002860 |
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4.7328 10.2765 7.8760 109.081 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .90 .009 |
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FeM1 1/2 0 1/2 .10 .009 |
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MgM2 .0115 .1731 .3076 .008 |
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MgM3 .4922 .8868 .0783 .010 |
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Si .0773 .1432 .7051 .0085 |
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O1 .782 -.001 .295 .013 |
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O2 .727 .243 .125 .011 |
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O3 .223 .165 .532 .013 |
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O4 .266 .852 .296 .013 |
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OH5 .261 .056 .100 .42 .014 |
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F5 .261 .056 .100 .58 .014 |
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 4.952 GPa, X-ray |
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_database_code_amcsd 0002861 |
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4.6881 10.1222 7.7660 108.989 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .90 .010 |
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FeM1 1/2 0 1/2 .10 .010 |
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MgM2 .0097 .1746 .3054 .008 |
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MgM3 .4917 .8871 .0791 .009 |
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Si .0760 .1441 .7045 .008 |
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O1 .780 .000 .2936 .014 |
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O2 .729 .241 .125 .011 |
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O3 .225 .167 .5286 .014 |
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O4 .2678 .854 .293 .013 |
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OH5 .2581 .057 .0985 .42 .014 |
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F5 .2581 .057 .0985 .58 .014 |
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 9.550 GPa, X-ray |
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_database_code_amcsd 0002862 |
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4.65459 10.0033 7.6828 108.939 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .90 .010 |
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FeM1 1/2 0 1/2 .10 .010 |
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MgM2 .0106 .1748 .3054 .009 |
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MgM3 .4924 .8885 .0800 .010 |
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Si .0754 .1444 .7038 .010 |
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O1 .778 .001 .296 .014 |
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O2 .7306 .239 .123 .010 |
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O3 .228 .169 .526 .013 |
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O4 .2694 .853 .295 .013 |
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OH5 .2581 .056 .0983 .42 .015 |
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F5 .2581 .056 .0983 .58 .015 |
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| Download AMC data (View Text File)
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 1.26 GPa, Neutron |
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_database_code_amcsd 0002863 |
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4.7179 10.2247 7.8290 109.01 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .0025 |
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MgM2 .013 .1748 .306 .0025 |
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MgM3 .495 .8870 .0796 .0025 |
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Si .0772 .1417 .703 .006 |
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O1 .775 .0017 .297 .0049 |
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O2 .732 .2419 .124 .0049 |
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O3 .225 .1681 .528 .0049 |
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O4 .267 .8570 .296 .0049 |
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O5 .263 .058 .103 .45 .008 |
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F5 .263 .058 .103 .55 .008 |
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D .108 .022 .019 .45 .040 |
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 2.89 GPa, Neutron |
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_database_code_amcsd 0002864 |
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4.7024 10.1742 7.7938 109.00 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .0034 |
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MgM2 .010 .1748 .305 .0034 |
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MgM3 .501 .8860 .079 .0034 |
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Si .0767 .1410 .706 .004 |
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O1 .774 .0034 .299 .0063 |
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O2 .729 .2394 .124 .0063 |
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O3 .223 .1695 .530 .0063 |
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O4 .266 .8578 .300 .0063 |
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O5 .263 .059 .106 .45 .002 |
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F5 .263 .059 .106 .55 .002 |
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D .103 .022 .020 .45 .030 |
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| Download AMC data (View Text File)
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 3.87 GPa, Neutron |
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_database_code_amcsd 0002865 |
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4.6939 10.1458 7.7722 108.98 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .0013 |
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MgM2 .011 .1746 .3050 .0013 |
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MgM3 .493 .8858 .0786 .0013 |
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Si .0769 .1407 .704 .003 |
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O1 .771 .0022 .295 .0052 |
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O2 .731 .2413 .124 .0052 |
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O3 .227 .1685 .5278 .0052 |
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O4 .2676 .8565 .297 .0052 |
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O5 .262 .059 .103 .45 .006 |
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F5 .262 .059 .103 .55 .006 |
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D .099 .021 .024 .45 .031 |
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| Download AMC data (View Text File)
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 5.27 GPa, Neutron |
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_database_code_amcsd 0002866 |
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4.6827 10.1055 7.7449 108.98 90 90 P2_1/b |
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atom x y z occ Uiso |
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MgM1 1/2 0 1/2 .0022 |
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MgM2 .011 .1750 .303 .0022 |
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MgM3 .494 .8864 .0781 .0022 |
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Si .0775 .1409 .702 .001 |
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O1 .773 .0022 .296 .0052 |
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O2 .729 .2411 .123 .0052 |
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O3 .227 .1692 .525 .0052 |
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O4 .268 .8565 .296 .0052 |
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O5 .264 .0572 .101 .45 .002 |
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F5 .264 .0572 .101 .55 .002 |
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D .105 .015 .024 .45 .038 |
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| Download AMC data (View Text File)
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Chondrodite |
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Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
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American Mineralogist 87 (2002) 931-939 |
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High-pressure single-crystal X-ray and powder neutron study of |
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F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
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Sample: P = 7.04 GPa, Neutron |
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_database_code_amcsd 0002867 |
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4.6688 10.0589 7.7127 108.98 90 90 P2_1/b |
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atom x y z occ Uiso |
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Mg1 1/2 0 1/2 .0007 |
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Mg2 .012 .1746 .304 .0007 |
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Mg3 .497 .8878 .0787 .0007 |
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Si .0770 .1419 .705 .001 |
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O1 .774 .0028 .294 .0030 |
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O2 .735 .2391 .123 .0030 |
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O3 .225 .1696 .525 .0030 |
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O4 .268 .8565 .295 .0030 |
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O5 .261 .057 .100 .45 .006 |
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F5 .261 .057 .100 .55 .006 |
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D .102 .021 .027 .45 .037 |
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| Download AMC data (View Text File)
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Blythite |
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Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T |
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Physics and Chemistry of Minerals 26 (1998) 100-106 |
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High pressure single-crystal synthesis, structure and compressibility |
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of the garnet Mn2+3Mn3+2[SiO4]3 |
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Sample: T = 100 K |
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_database_code_amcsd 0008166 |
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11.788 11.788 11.788 90 90 90 Ia-3d |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 1/4 1/8 .52 .0072 .0072 .0053 .0015 0 0 |
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Mn 0 0 0 .39 .0049 .0049 .0049 -.0003 -.0003 -.0003 |
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Si 3/8 0 1/4 .64 .003 .0105 .0105 0 0 0 |
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O .0363 .0526 .6570 .91 .006 .010 .019 -.001 -.003 .002 |
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| Download AMC data (View Text File)
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Blythite |
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Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T |
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Physics and Chemistry of Minerals 26 (1998) 100-106 |
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High pressure single-crystal synthesis, structure and compressibility |
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of the garnet Mn2+3Mn3+2[SiO4]3 |
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Sample: T = 298 K |
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_database_code_amcsd 0008167 |
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11.801 11.801 11.801 90 90 90 Ia-3d |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 1/4 1/8 .89 .0133 .0133 .007 .003 0 0 |
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Mn 0 0 0 .58 .0074 .0074 .0074 -.0003 -.0003 -.0003 |
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Si 3/8 0 1/4 .79 .008 .011 .011 0 0 0 |
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O .0362 .0516 .6569 1.13 .010 .013 .020 .000 -.007 .002 |
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Topaz |
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Chen J, Lager G A, Kunz M, Hansen T C, Ulmer P |
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Acta Crystallographica E61 (2005) i253-i255 |
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A Rietveld refinement using neutron powder diffraction data of a |
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fully deuterated topaz, Al2SiO4(OD)2 |
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Locality: synthetic |
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_database_code_amcsd 0010464 |
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4.72820 8.9320 8.4309 90 90 90 Pbnm |
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atom x y z occ Uiso |
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Al .9071 .1325 .0779 .0030 |
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Si .4032 .9404 .25 .0002 |
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O1 .7080 .0260 .25 .0015 |
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O2 .4431 .7551 .25 .0017 |
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O3 .2129 .9922 .0946 .0031 |
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O4 .5917 .2504 .0661 .0048 |
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D1 .4400 .1858 .1031 .5 .0450 |
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D2 .5320 .2811 .1675 .5 .0480 |
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| Download AMC data (View Text File)
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