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Adamite |
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Hill R J |
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American Mineralogist 61 (1976) 979-986 |
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The crystal structure and infrared properties of adamite |
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_database_code_amcsd 0000532 |
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8.306 8.524 6.043 90 90 90 Pnnm |
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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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As .25048 .24394 .5 .00181 .00079 .00286 -.00014 0 0 |
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Zn1 0 0 .24737 .00529 .00260 .00311 -.00159 0 0 |
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Zn2 .13482 .36423 0 .00267 .00128 .00444 -.00001 0 0 |
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O1 .0760 .1447 .5 .0031 .0021 .0024 -.0009 0 0 |
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O2 .1079 .1268 0 .0035 .0011 .0059 .0001 0 0 |
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O3 .3960 .1063 .5 .0033 .0008 .0126 -.0002 0 0 |
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O4 .2685 .3615 .2778 .0041 .0028 .0039 -.0010 -.0006 .0011 |
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H .20 .13 0 |
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Hopeite |
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Hill R J, Jones J B |
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American Mineralogist 61 (1976) 987-995 |
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The crystal structure of hopeite |
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_database_code_amcsd 0000533 |
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10.597 18.318 5.031 90 90 90 Pnma |
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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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Zn1 .26365 .25 .07280 .00261 .00129 .01055 0 -.00038 0 |
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Zn2 .14273 .49915 .20780 .00219 .00098 .00887 -.00003 -.00001 -.00015 |
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P .39710 .40580 .22561 .00258 .00072 .00932 .00011 -.00020 .00017 |
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Wat1 .1065 .75 .2579 .0036 .0018 .0139 0 -.0008 0 |
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Wat2 .1143 .25 .3480 .0028 .0028 .0178 0 .0018 0 |
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Wat3 .3367 .6695 .3372 .0045 .0016 .0267 .0007 .0015 .0004 |
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O4 .3599 .3275 .2838 .0055 .0010 .0145 -.0008 -.0027 .0006 |
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O5 .1003 .5795 .4283 .0094 .0013 .0117 .0012 -.0023 -.0009 |
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O6 .0250 .4217 .1433 .0026 .0011 .0259 -.0003 .0010 -.0010 |
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OH7 .3013 .4597 .3597 .0029 .0014 .0120 .0006 -.0014 -.0011 |
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Phosphophyllite |
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Hill R J |
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American Mineralogist 62 (1977) 812-817 |
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The crystal structure of phosphophyllite |
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_database_code_amcsd 0000588 |
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10.378 5.084 10.553 90 121.14 90 P2_1/c |
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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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Fe 0 0 0 .00286 .00689 .00250 .00051 .00139 .00047 |
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Zn .50024 .31002 .35646 .00321 .00559 .00249 -.00031 .00174 -.00004 |
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P .68924 .28707 .19476 .00183 .00478 .00218 .00007 .00111 -.00028 |
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O1 -.0046 .2958 .1392 .0075 .0130 .0059 -.0035 .0049 -.0035 |
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O2 .1803 .2897 .5030 .0051 .0145 .0078 -.0003 .0045 -.0008 |
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O3 .8542 .2582 .3158 .0022 .0085 .0033 .0004 .0005 -.0011 |
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O4 .3526 .0728 .3420 .0041 .0067 .0062 -.0017 .0032 -.0016 |
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O5 .6617 .1323 .0582 .0035 .0112 .0021 .0017 .0012 -.0007 |
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O6 .5860 .1527 .2445 .0044 .0079 .0043 -.0019 .0034 -.0017 |
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H1 -.030 .2760 .195 2.0 |
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H2 .054 .403 .177 4.4 |
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H3 .231 .358 .491 8 |
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H4 .219 .154 .547 10 |
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Kottigite |
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Hill R J |
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American Mineralogist 64 (1979) 376-382 |
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The crystal structure of kottigite |
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Locality: Schneeberg, Germany |
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_database_code_amcsd 0000711 |
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10.241 13.405 4.757 90 105.21 90 C2/m |
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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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Zn1 0 0 0 .0018 .0014 .0102 0 -.0002 0 |
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Zn2 0 .38521 0 .0021 .0013 .0115 0 .0005 0 |
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As .31541 0 .3744 .0011 .0011 .0067 0 -.0003 0 |
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O1 .1498 0 .3754 .0015 .0021 .0024 0 -.0001 0 |
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O2 .4049 0 .7226 .0032 .0013 .0102 0 -.0002 0 |
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O3 .3432 .1066 .2135 .0025 .0011 .0133 .0002 .0010 .0005 |
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O4 .0975 .1144 .8081 .0023 .0022 .0146 .0000 .0011 -.0002 |
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O5 .4000 .2262 .7179 .0042 .0022 .0145 .0003 .0006 .0007 |
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H41 .384 .425 .364 2.1 |
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H43 .340 .371 .119 4.0 |
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H53 .121 .305 .436 1.7 |
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H54 .044 .236 .289 .3 |
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Hercynite |
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Hill R J |
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American Mineralogist 69 (1984) 937-942 |
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X-ray powder diffraction profile refinement of synthetic hercynite |
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inversion parameter = .163 |
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_database_code_amcsd 0000958 |
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8.15579 8.15579 8.15579 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z Biso |
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Fe .125 .125 .125 .56 |
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Al .5 .5 .5 .44 |
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O .2633 .2633 .2633 1.07 |
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Barite |
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Hill R J |
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The Canadian Mineralogist 15 (1977) 522-526 |
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A further refinement of the barite structure |
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_database_code_amcsd 0005144 |
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8.8842 5.4559 7.1569 90 90 90 Pnma |
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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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Ba .1845 .25 .1585 .0023 .0086 .0038 0 -.0003 0 |
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S .4373 .75 .1913 .0026 .0087 .0033 0 .0003 0 |
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O1 .5890 .75 .1066 .0029 .0174 .0111 0 .0015 0 |
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O2 .3183 .75 .0518 .0070 .0197 .0054 0 -.0017 0 |
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O3 .4204 .9700 .3116 .0035 .0097 .0048 .0015 -.0003 -.0011 |
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Baryte |
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Hill R J |
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The Canadian Mineralogist 15 (1977) 522-526 |
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A further refinement of the barite structure |
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_database_code_amcsd 0005145 |
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8.8842 5.4559 7.1569 90 90 90 Pnma |
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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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Ba .1845 .25 .1585 .0023 .0086 .0038 0 -.0003 0 |
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S .4373 .75 .1913 .0026 .0087 .0033 0 .0003 0 |
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O1 .5890 .75 .1066 .0029 .0174 .0111 0 .0015 0 |
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O2 .3183 .75 .0518 .0070 .0197 .0054 0 -.0017 0 |
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O3 .4204 .9700 .3116 .0035 .0097 .0048 .0015 -.0003 -.0011 |
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Diaspore |
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Hill R J |
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Physics and Chemistry of Minerals 5 (1979) 179-200 |
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Crystal structure refinement and electron density distribution in diaspore |
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Sample: Neutral atom refinement |
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_database_code_amcsd 0007340 |
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4.4007 9.4253 2.8452 90 90 90 Pbnm |
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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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Al .04476 -.14456 -.25 .00395 .00267 .00261 .00006 0 0 |
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O1 .71228 .19882 -.25 .00426 .00413 .00333 .00070 0 0 |
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O2 .19698 .05350 -.25 .00379 .00394 .00444 -.00059 0 0 |
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H .4095 .0876 -.25 .0109 .0213 .0206 -.0004 0 0 |
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Diaspore |
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Hill R J |
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Physics and Chemistry of Minerals 5 (1979) 179-200 |
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Crystal structure refinement and electron density distribution in diaspore |
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Sample: Core/valence population and kappa refinement |
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_database_code_amcsd 0007341 |
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4.4007 9.4253 2.8452 90 90 90 Pbnm |
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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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Al .04472 -.14450 -.25 .00410 .00279 .00270 .00007 0 0 |
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O1 .71234 .19892 -.25 .00568 .00601 .00476 .00078 0 0 |
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O2 .19714 .05338 -.25 .00437 .00450 .00515 -.00051 0 0 |
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H .4095 .0876 -.25 .0109 .0213 .0206 -.0004 0 0 |
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Stishovite |
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Spackman M A, Hill R J, Gibbs G V |
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Physics and Chemistry of Minerals 14 (1987) 139-150 |
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Exploration of structure and bonding in stishovite with Fourier and |
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Pseudoaton Refinement methods using single crystal and powder |
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X-ray diffraction data |
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Sample: IAM |
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_database_code_amcsd 0007434 |
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4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
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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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Si 0 0 0 .00241 .00241 .00184 .00018 0 0 |
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O .30615 .30615 0 .00313 .00313 .00234 -.00100 0 0 |
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Stishovite |
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Spackman M A, Hill R J, Gibbs G V |
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Physics and Chemistry of Minerals 14 (1987) 139-150 |
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Exploration of structure and bonding in stishovite with Fourier and |
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Pseudoaton Refinement methods using single crystal and powder |
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X-ray diffraction data |
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Sample: ION |
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_database_code_amcsd 0007435 |
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4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
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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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Si 0 0 0 .00242 .00242 .00185 .00018 0 0 |
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O .30615 .30615 0 .00316 .00316 .00237 -.00100 0 0 |
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Stishovite |
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Spackman M A, Hill R J, Gibbs G V |
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Physics and Chemistry of Minerals 14 (1987) 139-150 |
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Exploration of structure and bonding in stishovite with Fourier and |
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Pseudoaton Refinement methods using single crystal and powder |
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X-ray diffraction data |
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Sample: IAM+ |
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_database_code_amcsd 0007436 |
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4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
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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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Si 0 0 0 .00236 .00236 .00178 .00016 0 0 |
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O .30614 .30614 0 .00308 .00308 .00231 -.00084 0 0 |
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Stishovite |
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Spackman M A, Hill R J, Gibbs G V |
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Physics and Chemistry of Minerals 14 (1987) 139-150 |
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Exploration of structure and bonding in stishovite with Fourier and |
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Pseudoaton Refinement methods using single crystal and powder |
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X-ray diffraction data |
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Sample: ION+ |
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_database_code_amcsd 0007437 |
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4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
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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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Si 0 0 0 .00236 .00236 .00179 .00016 0 0 |
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O .30614 .30614 0 .00311 .00311 .00233 -.00085 0 0 |
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ScAlO3 |
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Hill R J, Jackson I |
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Physics and Chemistry of Minerals 17 (1990) 89-96 |
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The thermal expansion of ScAlO3 - a silicate perovskite analogue |
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Sample: T = 10 C |
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_database_code_amcsd 0007465 |
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4.9370 5.2321 7.2045 90 90 90 Pbnm |
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atom x y z Biso |
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Sc .9775 .0700 .25 .46 |
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Al .5 0 .5 .23 |
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O1 .1252 .4462 .25 -.02 |
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O2 .6935 .3055 .0625 -.61 |
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ScAlO3 |
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Hill R J, Jackson I |
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Physics and Chemistry of Minerals 17 (1990) 89-96 |
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The thermal expansion of ScAlO3 - a silicate perovskite analogue |
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Sample: T = 500 C |
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_database_code_amcsd 0007466 |
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4.9597 5.2471 7.2353 90 90 90 Pbnm |
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atom x y z Biso |
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Sc .9786 .0690 .25 .75 |
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Al .5 0 .5 .25 |
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O1 .1283 .4443 .25 .60 |
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O2 .6909 .3048 .0631 -.19 |
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ScAlO3 |
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Hill R J, Jackson I |
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Physics and Chemistry of Minerals 17 (1990) 89-96 |
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The thermal expansion of ScAlO3 - a silicate perovskite analogue |
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Sample: T = 800 C |
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_database_code_amcsd 0007467 |
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4.9767 5.2584 7.2604 90 90 90 Pbnm |
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atom x y z Biso |
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Sc .9797 .0680 .25 .68 |
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Al .5 0 .5 .09 |
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O1 .1241 .4464 .25 .36 |
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O2 .6925 .3064 .0623 -.40 |
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ScAlO3 |
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Hill R J, Jackson I |
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Physics and Chemistry of Minerals 17 (1990) 89-96 |
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The thermal expansion of ScAlO3 - a silicate perovskite analogue |
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Sample: T = 1100 C |
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_database_code_amcsd 0007468 |
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4.9930 5.2690 7.2846 90 90 90 Pbnm |
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atom x y z Biso |
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Sc .9813 .0676 .25 .96 |
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Al .5 0 .5 .49 |
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O1 .1250 .4478 .25 .08 |
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O2 .6919 .3063 .0621 -.10 |
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Mooreite |
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Hill R J |
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Acta Crystallographica B36 (1980) 1304-1311 |
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The structure of mooreite |
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Locality: Sterling Hill, New Jersey, USA |
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Note: Isotropic and anisotropic displacement factors taken from ICSD |
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_database_code_amcsd 0009711 |
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11.147 20.350 8.202 90 92.69 90 P2_1/a |
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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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Mg1 .04530 -.00217 .18168 .0069 .0173 .0082 -.0004 .0019 .0018 |
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Mg2 .31801 -.00420 .27219 .0080 .0181 .0079 -.0011 .0020 -.0007 |
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Mg3 .13643 -.00408 .54463 .0048 .0138 .0093 .0006 .0020 -.0012 |
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Mg4 .40908 .00041 .63507 .0077 .0165 .0079 .0008 .0009 -.0009 |
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Mg5 .5 0 0 .0092 .0155 .0047 -.0001 .0001 .0010 |
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Zn1 .23039 .08363 .90475 .0086 .0115 .0105 .0003 .0013 -.0001 |
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Zn2 .27372 .40940 .09073 .0104 .0124 .0103 -.0010 .0020 -.0012 |
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Mn .36743 .24605 .98358 .941 .0119 .0133 .0169 -.0005 .0025 -.0001 |
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S .12580 .22529 .46938 .0216 .0273 .0168 .0021 .0046 .0007 |
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O1 .0342 .1808 .4090 .089 .049 .217 -.036 -.085 .031 |
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O2 .2400 .1926 .4612 .034 .105 .082 .041 .037 .045 |
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O3 .1166 .2836 .3681 .049 .080 .061 .012 .006 .052 |
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O4 .1074 .2396 .6325 .169 .159 .013 .124 .002 -.011 |
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Oh5 .2452 .3146 .0768 .016 .013 .015 .000 .005 -.001 |
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Oh6 .2286 .1808 .9099 .018 .019 .019 -.005 .004 -.003 |
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Oh7 .1676 .0463 .3298 .013 .011 .010 .000 .004 -.001 |
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Oh8 .4379 .0504 .4213 .014 .010 .011 .003 .003 .001 |
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Oh9 -.0109 .0510 .6069 .009 .014 .008 .001 -.002 .000 |
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Oh10 .0718 .0542 -.0293 .009 .017 .009 -.001 .002 -.002 |
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Oh11 .2580 .0567 .6803 .012 .011 .008 -.001 .002 .000 |
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Oh12 .3527 .0559 .0670 .009 .012 .014 -.001 .003 .000 |
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Oh13 .1170 .4423 .1552 .008 .015 .017 .001 .006 -.003 |
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Oh14 .2109 .4462 .5130 .008 .015 .010 .001 .002 .002 |
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Oh15 .3067 .4380 .8691 .011 .015 .011 -.001 .001 .001 |
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Oh16 .4008 .4393 .2469 .013 .013 .011 .001 .001 -.001 |
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Oh17 .0277 .4503 .7907 .012 .008 .004 .001 .002 -.001 |
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Ow18 .0174 .1877 .0606 .021 .025 .026 .010 .006 -.006 |
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Ow19 .3987 .1903 .2153 .023 .026 .024 -.004 .002 .009 |
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Ow20 .0287 .3110 .8884 .021 .022 .024 .000 -.001 -.003 |
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Ow21 .3602 .2956 .7405 .030 .046 .026 -.004 .006 .004 |
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H5 .231 .307 .153 .05 |
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H6 .214 .187 .857 .05 |
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H7 .171 .082 .341 .05 |
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H8 .450 .085 .426 .05 |
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H9 .000 .084 .599 .05 |
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H10 .057 .078 -.004 .05 |
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H11 .259 .092 .640 .05 |
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H12 .375 .083 .105 .05 |
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H13 .085 .418 .164 .05 |
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H14 .224 .414 .500 .05 |
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H15 .316 .403 .818 .05 |
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H16 .431 .406 .287 .05 |
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H17 .030 .409 .800 .05 |
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H181 .025 .199 .128 .05 |
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H186 .097 .180 .003 .05 |
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H192 .355 .189 .302 .05 |
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H193 .442 .204 .243 .05 |
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H204 .032 .298 .792 .05 |
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H205 .084 .316 .970 .05 |
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H214 .404 .292 .687 .05 |
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H214' .303 .282 .685 .05 |
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Loseyite |
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Hill R J |
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Acta Crystallographica B37 (1981) 1323-1328 |
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The structure of loseyite |
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Locality: Franklin, New Jersey |
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Note: AnisoU's from ICSD |
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_database_code_amcsd 0009744 |
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16.408 5.540 15.150 90 95.48 90 A2/a |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 .40984 .2525 .28147 .907 2.00 .0176 .0343 .0240 .0016 .0016 .0041 |
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Mg1 .40984 .2525 .28147 .093 2.00 .0176 .0343 .0240 .0016 .0016 .0041 |
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Mn2 .18432 .2594 .19606 .935 1.87 .0154 .0348 .0208 -.0037 .0013 .0021 |
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Mg2 .18432 .2594 .19606 .065 1.87 .0154 .0348 .0208 -.0037 .0013 .0021 |
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Zn1 .03923 .2462 .36370 .937 1.83 .0193 .0345 .0152 .0018 -.0011 .0017 |
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Mg1 .03923 .2462 .36370 .063 1.83 .0193 .0345 .0152 .0018 -.0011 .0017 |
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Zn2 .25 .2816 0 .669 1.78 .0161 .0383 .0132 0 .0010 0 |
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Mg2 .25 .2816 0 .331 1.78 .0161 .0383 .0132 0 .0010 0 |
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C .3723 .4133 .4758 1.9 .0226 .022 .0252 -.0156 -.0014 -.0049 |
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O1 .0762 .2547 .4941 2.8 .0303 .0475 .0283 -.022 -.0017 -.0043 |
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O2 .4733 .0897 .1752 2.3 .0269 .0410 .0157 -.0102 -.0100 -.0132 |
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O3 .1182 .0806 .2960 1.9 .0188 .0364 .0163 -.0043 -.0034 .0064 |
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O4 .0654 .4340 .1413 1.7 .0243 .0269 .0131 -.0052 -.0007 .0065 |
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O5 .2447 .4649 .1022 2.9 .0192 .0603 .0295 .0033 .0036 .0202 |
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O6 .3436 .0708 .0302 2.6 .0290 .0402 .0303 .0154 .0041 -.0155 |
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O7 .3496 .4334 .3932 2.3 .0278 .0386 .0196 -.0070 -.0009 -.0105 |
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O8 .3009 .0732 .2235 1.7 .0143 .0242 .0273 -.0057 .0004 -.0043 |
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H26 .440 .160 .126 4 |
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H35 .164 .060 .342 4 |
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H41 .070 .472 .078 4 |
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H57 .285 .112 .410 4 |
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H86 .313 .048 .162 4 |
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Massicot |
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Hill R J |
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Acta Crystallographica C41 (1985) 1281-1284 |
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Refinement of the structure of orthorhombic PbO (massicot) by |
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Rietveld analysis of neutron powder diffraction data |
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Locality: synthetic: Merck 'pro analyse' (batch number 0093820) |
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_database_code_amcsd 0010011 |
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5.8931 5.4904 4.7528 90 90 90 Pbcm |
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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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Pb .2297 -.0116 .25 1.07 .0086 .0087 .0107 -.0014 0 0 |
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O -.1347 .0917 .25 1.14 .0092 .0109 .0092 -.0001 0 0 |
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Hemimorphite |
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Hill R J, Gibbs G V, Ross F K, Williams J M |
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Zeitschrift fur Kristallographie 146 (1977) 241-259 |
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A neutron-diffraction study of hemimorphite |
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_database_code_amcsd 0010798 |
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8.367 10.73 5.115 90 90 90 Imm2 |
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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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Zn .2047 .1613 0 .0029 .0020 .0066 -.0005 -.0001 .0003 |
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Si 0 .1465 .5076 .0023 .0013 .0045 0 0 .0000 |
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O1 .1602 .2055 .6362 .0038 .0026 .0070 -.0017 -.0009 .0009 |
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O2 0 .1669 .1938 .0027 .0033 .0055 0 0 .0004 |
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O3 .3050 0 .0410 .0050 .0018 .0271 0 -.0030 0 |
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O4 0 0 .5912 .0054 .0010 .0124 0 0 0 |
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O5 .5 0 .5195 .0164 .0227 .0221 0 0 0 |
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H35 .3740 0 .1904 .0154 .0056 .0692 0 -.0224 0 |
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H53 .4256 0 .6432 .0247 .0247 .1163 0 .0102 0 |
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Stishovite |
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Hill R J, Newton M D, Gibbs G V |
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Journal of Solid State Chemistry 47 (1983) 185-200 |
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A crystal chemical study of stishovite |
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Locality: synthetic |
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_database_code_amcsd 0013504 |
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4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
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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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Si 0 0 0 .00235 .00235 .00177 .00014 0 0 |
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O .30608 .30608 0 .00306 .00306 .00231 -.00095 0 0 |
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Baddeleyite |
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Kisi E H, Howard C J, Hill R J |
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Journal of the American Ceramic Society 72 (1989) 1757-1760 |
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Crystal structure of orthorhombic zirconia in partially stabilized zirconia |
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Note: distorted polymorph of baddeleyite |
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_database_code_amcsd 0014064 |
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5.068 5.260 5.077 90 90 90 Pbc2_1 |
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atom x y z Biso |
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Zr .267 .030 .250 .4 |
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O1 .068 .361 .106 .8 |
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O2 .537 .229 0 .2 |
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Scholzite |
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Hill R J, Johnson J E, Jones J B |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1973 (1973) 1-8 |
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Scholzite and other phosphate minerals from Reaphook Hill, South Australia |
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Locality: Reaphook Hill, South Australia, Australia |
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_database_code_amcsd 0014746 |
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17.16399 7.415 6.673 90 90 90 Pbcn |
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atom x y z occ Biso |
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Ca .0111 .3790 .2497 .5 .50 |
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Zn .2211 -.0016 .1884 |
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P .3501 .1792 .4394 .55 |
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O1 .2779 .0496 .4424 .84 |
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O2 .4267 .0766 .4444 1.47 |
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Wat3 .0490 .1439 .4512 2.39 |
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O4 .3439 .2963 .2491 1.02 |
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O5 .1574 .2098 .1287 1.46 |
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