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Mn2GeO4-beta |
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Morimoto N, Tokonami M, Koto K, Nakajima S |
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American Mineralogist 57 (1972) 62-75 |
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Crystal structures of the high pressure polymorphs of Mn2GeO4 |
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_database_code_amcsd 0000270 |
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6.025 12.095 8.752 90 90 90 Imma |
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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 0 0 0 .0045 .0007 .0022 0 0 -.0003 |
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Mn2 0 .25 -.0361 .0045 .0006 .0020 0 0 0 |
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Mn3 .25 .1281 .25 .0031 .0009 .0023 0 -.0003 0 |
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Ge 0 .1192 .6164 .0030 .0006 .0014 0 0 .0010 |
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O1 0 .25 .2123 .0012 .0009 .0051 0 0 0 |
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O2 0 .25 .7187 .0178 .0019 .0008 0 0 0 |
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O3 0 -.0091 .2546 .0014 .0023 .0020 0 0 .0007 |
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O4 .2588 .1223 -.0034 .0084 .0013 .0023 .0006 -.0003 -.0001 |
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Mn2GeO4-delta |
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Morimoto N, Tokonami M, Koto K, Nakajima S |
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American Mineralogist 57 (1972) 62-75 |
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Crystal structures of the high pressure polymorphs of Mn2GeO4 |
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_database_code_amcsd 0000271 |
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5.262 9.274 2.954 90 90 90 Pbam |
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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 .0622 .3222 .5 .0048 .0027 .040 -.0001 0 0 |
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Ge 0 0 0 .0053 .0017 .033 0 0 0 |
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O1 .2295 .0433 .5 .0078 .0026 .029 -.0019 0 0 |
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O2 .3722 .3141 0 .0066 .0017 .030 0 0 0 |
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Pyrrhotite |
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Tokonami M, Nishiguchi K, Morimoto N |
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American Mineralogist 57 (1972) 1066-1080 |
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Crystal structure of a monoclinic pyrrhotite (Fe7S8) |
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_database_code_amcsd 0000288 |
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11.902 6.859 22.787 90 90.43 90 F2/d |
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atom x y z Biso |
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Fe1 .3809 .3500 -.0063 .94 |
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Fe2 .3816 .3660 .1234 .89 |
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Fe3 .3587 .3975 .2501 .75 |
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Fe4 .375 .3528 .375 1.41 |
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S1 .2061 .3660 -.0618 .78 |
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S2 .5418 .3833 .0598 .61 |
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S3 .2096 .3858 .1805 .50 |
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S4 .5428 .3645 .3087 .65 |
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Co2SiO4 |
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Morimoto N, Tokonami M, Watanabe M, Koto K |
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American Mineralogist 59 (1974) 475-485 |
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Crystal structures of three polymorphs of Co2SiO4 |
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olivine |
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_database_code_amcsd 0000401 |
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4.782 10.302 6.003 90 90 90 Pbnm |
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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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Si .4292 .0951 .25 .0025 .0013 .0033 .0001 0 0 |
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Co1 0 0 0 .0038 .0015 .0034 .0001 -.0002 -.0002 |
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Co2 .9917 .2765 .25 .0047 .0013 .0039 .0001 0 0 |
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O1 .7662 .0924 .25 .0087 .0017 .0041 .0010 0 0 |
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O2 .2121 .4504 .25 .0085 .0020 .0032 -.0006 0 0 |
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O3 .2835 .1639 .0349 .0068 .0017 .0042 -.0001 .0007 -.0002 |
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Co2SiO4 |
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Morimoto N, Tokonami M, Watanabe M, Koto K |
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American Mineralogist 59 (1974) 475-485 |
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Crystal structures of three polymorphs of Co2SiO4 |
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wadsleyite |
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_database_code_amcsd 0000402 |
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5.753 11.524 8.340 90 90 90 Imma |
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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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Si 0 .1211 .6169 .0029 .0008 .0009 0 0 -.0001 |
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Co1 0 0 0 .0030 .0005 .0019 0 0 -.0001 |
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Co2 0 .25 -.0286 .0050 .0008 .0014 0 0 0 |
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Co3 .25 .1241 .25 .0037 .0008 .0019 0 -.0002 0 |
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O1 0 .25 .2175 .0016 .0014 .0025 0 0 0 |
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O2 0 .25 .7154 .0017 .0018 .0012 0 0 0 |
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O3 0 -.0141 .2567 .0054 .0017 .0013 0 0 .0002 |
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O4 .2663 .1227 -.0083 .0073 .0002 .0021 .0002 -.0005 -.0002 |
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Co2SiO4 |
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Morimoto N, Tokonami M, Watanabe M, Koto K |
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American Mineralogist 59 (1974) 475-485 |
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Crystal structures of three polymorphs of Co2SiO4 |
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spinel |
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_database_code_amcsd 0000403 |
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8.138 8.138 8.138 90 90 90 Fd3m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .968 .0014 .0014 .0014 0 0 0 |
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Co 0 0 0 .032 .0014 .0014 .0014 0 0 0 |
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Co .625 .625 .625 .984 .0013 .0013 .0013 0 0 0 |
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Si .625 .625 .625 .016 .0013 .0013 .0013 0 0 0 |
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O .3666 .3666 .3666 .0019 .0019 .0019 .0005 .0005 .0005 |
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Omphacite |
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Matsumoto T, Tokonami M, Morimoto N |
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American Mineralogist 60 (1975) 634-641 |
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The crystal structure of omphacite |
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_database_code_amcsd 0000466 |
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9.585 8.776 5.260 90 106.8 90 P2/n |
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atom x y z occ Biso |
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Si1 .5393 .3465 .2273 .37 |
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Si2 .5376 .1621 .7310 .36 |
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Al1 .25 .3480 .75 .868 .32 |
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Fe1 .25 .3480 .75 .132 .32 |
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Mg2 .25 .1580 .25 .815 .43 |
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Fe2 .25 .1580 .25 .185 .43 |
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Ca3 .25 .5521 .25 .314 .86 |
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Na3 .25 .5521 .25 .686 .86 |
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Ca4 .25 .9502 .75 .716 .82 |
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Na4 .25 .9502 .75 .284 .82 |
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O1 .3634 .3382 .1232 .73 |
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O2 .3621 .1767 .6475 .74 |
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O3 .6138 .5090 .3091 .76 |
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O4 .6063 .9974 .8054 .80 |
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O5 .6057 .2663 .0037 .65 |
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O6 .5981 .2398 .4984 .70 |
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Stishovite |
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Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
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Physics and Chemistry of Minerals 13 (1986) 146-151 |
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High temperature X-ray study of single crystal stishovite |
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synthesized with Li2WO4 as flux |
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Sample: T = 27 C |
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_database_code_amcsd 0007378 |
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4.1811 4.1811 2.6665 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .18 .0031 .0031 .0046 -.0000 0 0 |
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O .3058 .3058 0 .26 .0038 .0038 .0097 -.0022 0 0 |
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Stishovite |
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Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
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Physics and Chemistry of Minerals 13 (1986) 146-151 |
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High temperature X-ray study of single crystal stishovite |
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synthesized with Li2WO4 as flux |
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Sample: T = 100 C |
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_database_code_amcsd 0007379 |
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4.1834 4.1834 2.6673 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .27 .0040 .0040 .0089 -.0006 0 0 |
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O .3059 .3059 0 .34 .0046 .0046 .0141 -.0019 0 0 |
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|
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Stishovite |
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Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
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Physics and Chemistry of Minerals 13 (1986) 146-151 |
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High temperature X-ray study of single crystal stishovite |
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synthesized with Li2WO4 as flux |
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Sample: T = 200 C |
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_database_code_amcsd 0007380 |
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4.1865 4.1865 2.6684 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .25 .0045 .0045 .0043 .0001 0 0 |
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O .3059 .3059 0 .33 .0052 .0052 .0102 -.0034 0 0 |
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|
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|
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Stishovite |
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Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
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Physics and Chemistry of Minerals 13 (1986) 146-151 |
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High temperature X-ray study of single crystal stishovite |
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synthesized with Li2WO4 as flux |
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Sample: T = 300 C |
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_database_code_amcsd 0007381 |
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4.1898 4.1898 2.6694 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .31 .0053 .0053 .0058 -.0007 0 0 |
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O .3057 .3057 0 .38 .0062 .0062 .0108 -.0031 0 0 |
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|
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Stishovite |
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Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
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Physics and Chemistry of Minerals 13 (1986) 146-151 |
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High temperature X-ray study of single crystal stishovite |
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synthesized with Li2WO4 as flux |
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Sample: T = 400 C |
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_database_code_amcsd 0007382 |
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4.1929 4.1929 2.6704 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .45 .0065 .0065 .0164 -.0001 0 0 |
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O .3053 .3053 0 .47 .0066 .0066 .0186 -.0035 0 0 |
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Tuite |
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Sugiyama K, Tokonami M |
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Physics and Chemistry of Minerals 15 (1987) 125-130 |
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Structure and crystal chemistry of a dense polymorph of |
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tricalcium phosphate Ca3(PO4)2: a host to accommodate |
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large lithophile elements in the Earth's mantle |
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_database_code_amcsd 0007447 |
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5.2487 5.2487 18.6735 90 90 120 R-3m |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 0 0 0 1.24 .0168 .0168 .00066 .0084 0 0 |
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Ca2 0 0 .2036 1.04 .0130 .0130 .00070 .0065 0 0 |
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P 0 0 .4052 .71 .0075 .0075 .00063 .00375 0 0 |
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O1 0 0 .3235 1.38 .0198 .0198 .00062 .0099 0 0 |
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O2 -.1591 .1591 .4327 1.07 .0144 .0144 .00097 .0119 .0000 .0000 |
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Andorite VI |
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Sawada H, Kawada I, Hellner E, Tokonami M |
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Zeitschrift fur Kristallographie 180 (1987) 141-150 |
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The crystal structure of senandorite (andorite VI): PbAgSb3S6 |
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Locality: Freiberg, Saxony, Germany |
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_database_code_amcsd 0010974 |
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13.005 19.155 25.62199 90 90 90 Pn2_1a |
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atom x y z Biso |
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Pb1 .5723 .7500 .0343 1.0 |
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Pb2 .5714 .7358 .1971 1.2 |
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Pb3 .5760 .7473 .3691 .9 |
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Pb4 .5988 .7484 .5466 1.2 |
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Pb5 .5970 .7490 .7095 1.5 |
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Pb6 .5883 .7383 .8758 1.5 |
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Ag1 .6601 .3663 .0424 2.0 |
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Ag2 .6737 .3509 .2116 2.9 |
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Ag3 .6699 .1353 .3748 3.4 |
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Ag4 .6852 .3473 .5470 2.3 |
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Ag5 .6662 .3519 .7073 2.3 |
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Ag6 .6707 .1280 .8680 2.2 |
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Sb11 .3801 .4392 .0454 .5 |
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Sb12 .3678 .4407 .1987 .8 |
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Sb13 .3799 .4366 .3720 1.0 |
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Sb14 .3867 .4460 .5497 .3 |
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Sb15 .3783 .4414 .7070 .5 |
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Sb16 .3791 .4352 .8654 .8 |
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Sb21 .3662 .0491 .0320 .8 |
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Sb22 .3713 .0506 .2066 .5 |
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Sb23 .3725 .0355 .3769 1.1 |
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Sb24 .3804 .0434 .5375 .7 |
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Sb25 .3881 .0409 .7157 1.1 |
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Sb26 .3785 .0408 .8725 1.0 |
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Sb31 .6464 .1186 .0378 1.0 |
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Sb32 .6255 .1353 .2094 1.2 |
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Sb33 .6309 .3497 .3761 .7 |
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Sb34 .6226 .1431 .5418 1.1 |
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Sb35 .6531 .1199 .7107 .4 |
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Sb36 .6528 .3670 .8752 .9 |
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S11 .273 .330 .046 1.1 |
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S12 .290 .325 .209 .8 |
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S13 .273 .334 .378 .9 |
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S14 .281 .337 .558 .8 |
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S15 .262 .341 .703 1.2 |
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S16 .294 .327 .874 .9 |
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S21 .531 .589 .046 1.6 |
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S22 .494 .596 .186 .9 |
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S23 .507 .600 .391 1.4 |
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S24 .505 .595 .526 1.5 |
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S25 .508 .596 .722 1.7 |
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S26 .510 .591 .860 .9 |
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S31 .574 .234 .044 1.6 |
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S32 .551 .255 .214 1.2 |
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S33 .551 .234 .374 .4 |
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S34 .548 .263 .539 1.6 |
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S35 .571 .231 .716 .9 |
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S36 .581 .247 .880 .3 |
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S41 .772 .495 .021 .9 |
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S42 .716 .482 .220 1.4 |
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S43 .738 .498 .358 1.5 |
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S44 .719 .478 .551 .3 |
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S45 .746 .489 .690 .2 |
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S46 .793 .509 .882 1.1 |
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S51 .497 .900 .018 .3 |
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S52 .520 .893 .214 .2 |
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S53 .501 .896 .353 .4 |
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S54 .508 .902 .556 .3 |
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S55 .505 .887 .698 .6 |
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S56 .517 .905 .880 .8 |
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S61 .279 .163 .036 .5 |
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S62 .266 .156 .208 1.8 |
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S63 .271 .148 .388 .7 |
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S64 .263 .150 .537 .4 |
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S65 .285 .153 .721 1.0 |
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S66 .268 .152 .864 .4 |
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|
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Wollastonite-1A |
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Ito T, Sadanaga R, Takeuchi Y, Tokonami M |
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Proceedings of the Japan Academy 45 (1969) 913-918 |
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The existence of partial mirrors in wollastonite |
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_database_code_amcsd 0015327 |
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7.94 7.32 7.07 90.03 95.37 103.43 P-1 |
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atom x y z |
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Ca1 -.002 .2495 -.026 |
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Ca2 .700 -.075 .264 |
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Ca3 .698 .4245 .261 |
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Si1 .314 .043 .229 |
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Si2 .314 .614 .229 |
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Si3 .102 .2755 .442 |
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O1 .100 .275 .666 |
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O2 .076 .769 .693 |
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O3 .194 .062 .037 |
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O4 .194 .535 .037 |
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O5 .516 .129 .226 |
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O6 .520 .630 .233 |
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O7 .224 .120 .405 |
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O8 .224 .492 .405 |
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O9 .290 .8225 .260 |
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|
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|
| |
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