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Clinohypersthene |
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Smyth J R |
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American Mineralogist 59 (1974) 1069-1082 |
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The high temperature crystal chemistry of clinohypersthene |
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T = 20 C |
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_database_code_amcsd 0000420 |
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9.691 8.993 5.231 90 108.61 90 P2_1/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 .2506 .6539 .2263 .503 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
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Mg1 .2506 .6539 .2263 .497 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
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Fe2 .2569 .0154 .2230 .834 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
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Mg2 .2569 .0154 .2230 .134 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
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Ca2 .2569 .0154 .2230 .032 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
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SiA .0439 .3396 .2894 .25 .000388 .000965 .003298 .00002 .00046 -.00008 |
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SiB .5524 .8355 .2377 .23 .000368 .000298 .003197 .00013 .00016 -.00067 |
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O1A .8679 .3378 .1812 .39 .000426 .001616 .004940 -.00033 .00022 .00024 |
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O2A .1235 .4976 .3354 .46 .001039 .001359 .007143 -.00081 .00154 -.00014 |
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O3A .1039 .2703 .5929 .49 .001195 .002201 .004401 -.00040 .00124 .00071 |
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O1B .3762 .8363 .1332 .48 .001145 .001155 .006332 -.00012 .00039 .00059 |
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O2B .6313 .9838 .3822 .59 .002388 .001681 .005076 -.00013 .00178 -.00055 |
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O3B .6054 .7007 .4724 .39 .002834 .001608 .004999 .00205 .00296 .00180 |
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Clinohypersthene |
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Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 200 C |
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_database_code_amcsd 0000421 |
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9.709 9.008 5.234 90 108.80 90 P2_1/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .2502 .6535 .2278 .520 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
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Fe1 .2502 .6535 .2278 .480 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
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Fe2 .2566 .0151 .2251 .852 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
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Mg2 .2566 .0151 .2251 .116 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
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Ca2 .2566 .0151 .2251 .032 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
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SiA .0440 .3395 .2882 .71 .001946 .002672 .006277 -.00061 .00132 -.00040 |
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SiB .5519 .8358 .2393 .69 .002194 .002156 .007339 -.00135 .00210 -.00102 |
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O1A .8690 .3391 .1757 1.2 .003399 .003992 .009445 .00011 .00116 .00189 |
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O2A .1257 .4939 .3416 .9 .001906 .003139 .011057 -.00007 .00280 -.00039 |
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O3A .1035 .2660 .5874 1.0 .001731 .004085 .011697 -.00089 .00182 -.00216 |
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O1B .3752 .8370 .1345 1.0 .003528 .003806 .004481 -.00078 .00139 -.00074 |
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O2B .6323 .9809 .3829 1.4 .004292 .005206 .013643 -.00191 .00588 -.00053 |
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O3B .6045 .7047 .4758 .6 .001608 .002791 .002636 -.00093 .00019 -.00083 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 400 C |
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_database_code_amcsd 0000422 |
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9.720 9.027 5.248 90 100.88 90 P2_1/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .2501 .6529 .2297 .522 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
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Fe1 .2501 .6529 .2297 .478 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
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Fe2 .2553 .0146 .2263 .854 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
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Mg2 .2553 .0146 .2263 .114 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
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Ca2 .2553 .0146 .2263 .032 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
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SiA .0442 .3391 .2845 .89 .002379 .003626 .007909 .00011 .00214 .00030 |
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SiB .5512 .8364 .2432 .96 .003873 .002699 .008521 -.00100 .00291 -.00060 |
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O1A .8691 .3388 .1748 1.1 .004618 .003003 .007735 .00141 .00168 .00179 |
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O2A .1248 .4926 .3429 1.3 .004958 .001893 .017008 .00033 .00419 -.00304 |
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O3A .1019 .2636 .5811 1.2 .003322 .003034 .016686 -.00006 .00363 -.00227 |
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O1B .3753 .8378 .1345 1.0 .003698 .003650 .006743 -.00248 .00186 -.00086 |
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O2B .6327 .9827 .3812 1.8 .004777 .007851 .012150 -.00107 .00269 .00413 |
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O3B .6023 .7081 .4828 .8 .007482 .002667 .012787 .00099 .00769 .00020 |
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| Download AMC data (View Text File)
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| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 600 C |
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_database_code_amcsd 0000423 |
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9.762 9.046 5.268 90 109.16 90 P2_1/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .2499 .6520 .2333 .507 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
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Fe1 .2499 .6520 .2333 .493 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
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Fe2 .2534 .0141 .2296 .839 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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Mg2 .2534 .0141 .2296 .129 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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Ca2 .2534 .0141 .2296 .032 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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SiA .0435 .3405 .2833 1.05 .003055 .002076 .013328 -.00146 .00141 .00054 |
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SiB .5503 .8359 .2444 1.66 .004562 .007588 .011230 .00153 .00384 -.00353 |
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O1A .8681 .3431 .1656 1.3 .005626 .003258 .014104 -.00205 .00548 .00191 |
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O2A .1271 .4918 .3394 1.9 .004325 .004267 .028929 .00061 .00332 -.00874 |
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O3A .0997 .2623 .5801 2.0 .003049 .010054 .019043 -.00221 .00322 -.00576 |
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O1B .3783 .8325 .1361 1.9 .003417 .005797 .024729 .00121 .00237 -.00144 |
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O2B .6290 .9825 .3799 1.9 .008121 .002736 .029036 -.00187 .01060 -.00015 |
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O3B .6020 .7116 .4937 2.3 .006365 .010800 .020932 .00404 .00880 .00072 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 700 C |
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_database_code_amcsd 0000424 |
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9.794 9.057 5.279 90 109.35 90 P2_1/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .2466 .6522 .2319 .524 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
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Fe1 .2466 .6522 .2319 .476 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
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Fe2 .2539 .0142 .2326 .857 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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Mg2 .2539 .0142 .2326 .112 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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Ca2 .2539 .0142 .2326 .032 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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SiA .0431 .3479 .2783 1.26 |
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SiB .5514 .8280 .2520 1.44 .007596 .008209 .025025 -.00480 .01058 -.00856 |
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O1A .8624 .3326 .1567 1.5 |
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O2A .1241 .4916 .3429 1.6 |
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O3A .1035 .2631 .5666 1.9 .006323 .002895 .027413 -.00042 .01023 .00111 |
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O1B .3828 .8406 .1457 2.3 |
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O2B .6325 .9841 .3795 2.0 |
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O3B .6001 .7129 .5048 2.2 .002523 .009647 .023550 .00197 .00223 -.00819 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 760 C |
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_database_code_amcsd 0000425 |
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9.851 9.045 5.326 90 110.05 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9006 .25 .521 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
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Fe1 0 .9006 .25 .479 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
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Fe2 0 .2628 .25 .853 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Mg2 0 .2628 .25 .115 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Ca2 0 .2628 .25 .032 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Si .2965 .0888 .2690 1.67 .005575 .004683 .017513 -.00057 .00453 -.00068 |
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O1 .1234 .0899 .1544 2.0 .006396 .006616 .014443 -.00082 .00260 .00018 |
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O2 .3788 .2407 .3630 2.6 .010469 .003972 .035168 -.00212 .01100 -.00404 |
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O3 .3510 .0092 .0483 3.8 .005681 .021741 .024268 .00121 .00469 -.00552 |
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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 (permalink) |
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 825 C |
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_database_code_amcsd 0000426 |
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9.870 9.054 5.328 90 110.15 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9014 .25 .503 1.99 .006994 .006556 .013656 .00000 .00306 .00000 |
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Fe1 0 .9014 .25 .497 1.99 .006994 .006556 .013656 .00000 .00306 .00000 |
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Fe2 0 .2630 .25 .835 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
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Mg2 0 .2630 .25 .133 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
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Ca2 0 .2630 .25 .032 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
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Si .2967 .0893 .2698 1.58 .005550 .004801 .013942 -.00071 .00396 -.00070 |
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O1 .1240 .0901 .1567 1.8 .005768 .004729 .018866 -.00003 .00373 -.00022 |
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O2 .3783 .2403 .3619 2.7 .010566 .006509 .026504 -.00141 .00919 -.00470 |
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O3 .3510 .0098 .0493 3.3 .005724 .017572 .021591 -.00088 .00800 -.00712 |
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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 (permalink) |
| |
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Clinohypersthene |
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Shimobayashi N, Miyake A, Kitamura M, Miura E |
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Physics and Chemistry of Minerals 28 (2001) 591-599 |
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Molecular dynamics simulations of the phase transition |
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between low-temperature and high-temperature clinoenstatites |
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Sample: from Smyth and Burnham, 1972 |
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_database_code_amcsd 0008601 |
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9.869 9.059 5.334 90 109.91 90 C2/c |
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atom x y z |
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MgM1 0 .904 .25 |
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MgM2 0 .268 .25 |
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SiT .295 .084 .267 |
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O1 .129 .098 .151 |
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O2 .377 .240 .352 |
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O3 .345 .006 .046 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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