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Epsomite |
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Fortes A D, Wood I G, Alfredsson M, Vocadlo L, Knight K S |
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European Journal of Mineralogy 18 (2006) 449-462 |
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The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron |
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diffraction and ab initio calculation |
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Locality: synthetic |
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Sample: T = 2 K |
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_database_code_amcsd 0007157 |
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11.897133 11.90851 6.78729 90 90 90 P2_12_12_1 |
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atom x y z Uiso |
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Mg .41931 .10562 .0393 .0053 |
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S .72310 .18174 .4978 .0017 |
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O1s .67859 .07070 .4310 .0024 |
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O2s .84651 .17922 .4782 .0050 |
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O3s .68582 .20434 .6975 .0015 |
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O4s .67809 .27187 .3646 .0045 |
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O1w .26201 .17315 .0004 .0115 |
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O2w .46935 .24881 .1961 .0042 |
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O3w .46353 .17443 .7749 .0051 |
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O4w .57480 .04448 .0754 .0094 |
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O5w .37148 .95860 .8890 .0069 |
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O6w .35937 .03815 .2939 .0076 |
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O7w .49961 .43503 .9345 .0020 |
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D11 .23099 .22029 .1028 .0186 |
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D12 .23445 .19687 .8746 .0192 |
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D21 .42040 .27324 .3051 .0192 |
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D22 .54585 .25374 .2558 .0192 |
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D31 .42060 .22382 .6911 .0177 |
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D32 .54590 .18209 .7427 .0159 |
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D41 .62292 .05379 .1949 .0165 |
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D42 .60617 .97523 .0189 .0183 |
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D51 .36205 .89144 .9724 .0213 |
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D52 .42026 .94056 .7764 .0195 |
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D61 .28203 .02765 .3289 .0205 |
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D62 .40230 .99809 .3972 .0205 |
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D71 .43179 .48285 .9538 .0238 |
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D72 .47695 .36651 .0038 .0197 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Epsomite |
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Baur W H |
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Acta Crystallographica 17 (1964) 1361-1369 |
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On the crystal chemistry of salt hydrates. IV. The refinement of the crystal |
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structure of MgSO4*7H2O (epsomite) |
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Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths |
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Locality: synthetic |
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_database_code_amcsd 0009290 |
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11.868 11.996 6.857 90 90 90 P2_12_12_1 |
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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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Mg .4229 .1063 .0403 .0017 .0021 .0046 .0002 -.0002 .0001 |
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S .7266 .1839 .4905 .0017 .0022 .0046 -.0003 -.0003 -.0001 |
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O1 .6853 .0750 .4279 .0068 .0026 .0135 -.0020 -.0023 .0000 |
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O2 .8506 .1868 .4821 .0018 .0057 .0105 .0004 .0003 .0011 |
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O3 .6884 .2063 .6904 .0029 .0063 .0070 -.0019 .0013 -.0016 |
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O4 .6808 .2716 .3605 .0032 .0031 .0116 .0003 -.0007 .0018 |
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Ow1 .2655 .1746 .0038 .0025 .0051 .0088 .0016 -.0002 -.0007 |
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Ow2 .4716 .2478 .1992 .0020 .0034 .0078 -.0003 .0003 -.0016 |
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Ow3 .4691 .1758 .7796 .0028 .0047 .0085 -.0001 .0007 .0025 |
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Ow4 .5828 .0463 .0773 .0032 .0050 .0111 .0027 -.0023 -.0025 |
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Ow5 .3761 .9620 .8889 .0039 .0029 .0077 -.0005 -.0004 -.0010 |
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Ow6 .3622 .0342 .2907 .0034 .0047 .0082 -.0003 .0010 .0025 |
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Ow7 .4916 .4377 .9384 .0055 .0035 .0122 .0004 .0016 .0007 |
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H1 .244 .229 .105 |
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H2 .234 .206 .888 |
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H3 .435 .270 .330 |
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H4 .533 .246 .268 |
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H5 .419 .234 .664 |
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H6 .549 .188 .755 |
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H7 .632 .055 .212 |
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H8 .600 .983 .025 |
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H9 .356 .906 .961 |
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H10 .428 .946 .768 |
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H11 .281 .033 .320 |
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H12 .385 .008 .414 |
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H13 .431 .492 .975 |
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H14 .465 .370 .008 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Epsomite |
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Calleri M, Gavetti A, Ivaldi G, Rubbo M |
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Acta Crystallographica B40 (1984) 218-222 |
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Synthetic epsomite, MgSO4.7H2O: Absolute configuration and surface features |
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of the complementary {111} forms |
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Locality: synthetic |
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_database_code_amcsd 0021005 |
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11.887 12.013 6.861 90 90 90 P2_12_12_1 |
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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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Mg .42279 .10616 .04023 .0181 .017 .019 .018 .000 .000 .000 |
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S .72658 .18391 .49046 .0180 .016 .020 .017 -.001 -.001 .000 |
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O1 .68483 .07519 .42752 .0386 .055 .024 .037 -.011 -.011 -.002 |
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O2 .85049 .18643 .48316 .0305 .017 .046 .029 .004 .000 .003 |
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O3 .68864 .20604 .69088 .0338 .028 .053 .021 -.010 .005 -.007 |
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O4 .68056 .27242 .36211 .0289 .026 .030 .031 .003 -.005 .007 |
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OW1 .26513 .17375 .00335 .0298 .023 .042 .024 .010 -.002 -.003 |
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OW2 .47188 .24819 .19796 .0234 .020 .027 .024 -.001 .000 -.005 |
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OW3 .46916 .17613 .77947 .0295 .023 .040 .025 .001 .004 .011 |
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OW4 .58271 .04587 .07720 .0344 .028 .042 .033 .017 -.008 -.011 |
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OW5 .37616 .96138 .88932 .0271 .032 .023 .026 -.004 .000 -.004 |
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OW6 .36233 .03435 .29140 .0323 .030 .040 .026 -.002 .004 .010 |
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OW7 .49164 .43790 .93903 .0339 .041 .027 .034 .001 .005 .003 |
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H1 .2343 .2274 .075 .036 |
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H2 .2395 .1864 -.1179 .036 |
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H3 .4263 .2639 .2947 .028 |
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H4 .5407 .2442 .2528 .028 |
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H5 .4397 .2367 .7072 .035 |
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H6 .5416 .1857 .7393 .035 |
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H7 .6257 .0665 .1858 .041 |
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H8 .6100 -.0223 .0401 .041 |
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H9 .3613 .8905 .9316 .032 |
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H10 .4117 .9540 .7849 .032 |
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H11 .2896 .0333 .3358 .039 |
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H12 .4045 -.0009 .3946 .039 |
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H13 .4241 .4791 .9345 .041 |
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H14 .4746 .3777 .9894 .041 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Epsomite |
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Mauro D, Biagioni C, Pasero M, Skogby H |
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Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A 126 (2019) 33-44 |
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Crystal-chemistry of sulfates From the Apuan Alps (Tuscany, Italy). |
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III. Mg-rich sulfate assemblages from the Fornovolasco mining complex |
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Locality: Fornovolasco, Apuan Alps, Tuscany, Italy |
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_database_code_amcsd 0020907 |
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11.8664 12.0150 6.8598 90 90 90 P2_12_12_1 |
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atom x y z occ Uiso |
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Mg .42307 .10666 .03998 .83 .01895 |
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Fe .42307 .10666 .03998 .17 .01895 |
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S .72671 .18390 .49056 .01919 |
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O1 .68563 .07497 .42743 .0416 |
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O2 .85051 .18723 .48306 .0329 |
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O3 .68859 .20572 .69079 .0363 |
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O4 .68038 .27211 .36226 .0306 |
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Ow1 .26452 .17420 .00317 .0314 |
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Ow2 .47177 .24888 .19781 .02482 |
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Ow3 .46905 .17613 .77872 .0312 |
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Ow4 .58379 .04676 .07662 .0370 |
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Ow5 .37590 .96104 .88973 .0292 |
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Ow6 .36262 .03404 .29158 .0345 |
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Ow7 .49139 .43836 .9384 .0367 |
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H11 .238 .203 .883 .067 |
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H12 .238 .218 .094 .080 |
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H21 .537 .249 .246 .045 |
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H22 .431 .2637 .295 .034 |
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H31 .5359 .183 .750 .041 |
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H32 .429 .219 .695 .051 |
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H41 .612 .981 .032 .080 |
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H42 .625 .059 .185 .052 |
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H51 .416 .947 .790 .044 |
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H52 .364 .898 .948 .043 |
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H61 .397 .007 .383 .051 |
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H62 .294 .025 .319 .044 |
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H71 .476 .380 .989 .041 |
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H72 .429 .475 .955 .066 |
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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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Epsomite |
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Ferraris G, Jones D W, Yerkess J |
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Journal of the Chemical Society, Dalton Transactions, Inorganic Chemistry 1973 (1973) 816-821 |
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Refinement of the crystal structure of magnesium sulphate heptahydrate (epsomite) by neutron diffraction |
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Locality: synthetic |
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_database_code_amcsd 0021006 |
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11.868 11.996 6.857 90 90 90 P2_12_12_1 |
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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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Mg .4226 .1060 .0392 .01114 .01671 .01722 .00266 -.00076 .00126 |
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S .7259 .1835 .4909 .01051 .02330 .01114 .00316 -.00126 -.00240 |
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O1 .6857 .0747 .4266 .05129 .01975 .03875 -.01051 -.00531 -.00050 |
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O2 .8498 .1869 .4835 .01393 .03989 .02938 .00228 .00012 .00228 |
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O3 .6884 .2063 .6908 .02761 .05192 .02558 -.00835 .00202 -.00785 |
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O4 .6807 .2722 .3617 .02115 .02900 .03280 .00038 -.00607 .00620 |
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O5 .2651 .1743 .0026 .02178 .03634 .02824 .01076 -.00076 -.00316 |
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O6 .4724 .2478 .1990 .01608 .02533 .02419 -.00354 .00114 -.00671 |
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O7 .4696 .1775 -.2214 .01874 .03558 .02393 -.00202 .00443 .00633 |
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O8 .5828 .0462 .0787 .02431 .03926 .03533 .01697 -.01190 -.01152 |
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O9 .3760 -.0387 -.1118 .02799 .01937 .02457 -.00531 -.00190 -.00304 |
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O10 .3621 .0342 .2929 .02457 .03141 .02976 .00012 .00531 .00633 |
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O11 .4908 .4375 .9383 .03786 .02583 .03229 -.00025 .00139 .00531 |
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H1 .2346 .2215 .1058 .02748 .05053 .03077 .00975 .00367 -.00709 |
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H2 .2377 .1990 -.1222 .02900 .05294 .02596 .01101 -.00468 .00228 |
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H3 .4216 .2719 .3044 .02634 .04128 .04154 .00139 .00949 -.01367 |
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H4 .5478 .2518 .2596 .02115 .03533 .03951 -.00164 -.00506 -.00949 |
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H5 .4236 .2222 -.3062 .02647 .04090 .04128 -.00354 -.00228 .01152 |
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H6 .5479 .1842 -.2569 .01988 .03850 .02799 -.00101 .00443 -.00190 |
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H7 .6271 .0574 .1934 .03482 .04521 .03748 .00342 -.00848 -.00329 |
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H8 .6139 -.0176 .0170 .06775 .08105 .05851 .05104 -.01545 -.03280 |
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H9 .3668 -.1065 -.0357 .04166 .02545 .05382 .00266 -.00569 .00455 |
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H10 .4217 -.0541 -.2239 .04420 .04280 .04470 .00114 .00506 -.00519 |
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H11 .2840 .0262 .3207 .03292 .05332 .04787 -.01418 .01063 .01253 |
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H12 .4067 .0001 .3926 .05800 .04432 .02761 .00329 -.00266 .01089 |
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H13 .4252 .4834 .9562 .04521 .04610 .04483 .00531 -.00050 .00291 |
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H14 .4746 .3681 .0014 .05230 .03546 .07396 -.00861 .02634 .00088 |
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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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