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Bornite |
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Tunell G, Adams C E |
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American Mineralogist 34 (1949) 824-829 |
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On the symmetry and crystal structure of bornite |
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_database_code_amcsd 0000048 |
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5.47 5.47 5.47 90 90 90 F23 |
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atom x y z occ |
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Cu1 .25 .25 .25 .833 |
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Cu2 .75 .75 .75 .417 |
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Fe1 .25 .25 .25 .167 |
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Fe2 .75 .75 .75 .083 |
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S 0 0 0 |
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Bornite |
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Ding Y, Veblen D R, Prewitt C T |
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American Mineralogist 90 (2005) 1256-1264 |
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High-resolution transmission electron microscopy (HRTEM) study of the 4a and 6a |
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superstructure of bornite Cu5FeS4 |
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Sample: 4a-1 superstructure model |
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Note: Occupancies calculated assuming complete Cu-Fe disorder |
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_database_code_amcsd 0003821 |
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21.88 21.88 21.88 90 90 90 Fm-3m |
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atom x y z occ Biso |
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Cu .0625 .0625 .0625 .8333 2.5 |
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Fe .0625 .0625 .0625 .1667 2.5 |
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Cu .1875 .1875 .0625 .7818 2.5 |
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Fe .1875 .1875 .0625 .1564 2.5 |
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Cu .3125 .1875 .0625 .6568 2.5 |
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Fe .3125 .1875 .0625 .1314 2.5 |
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Cu .1875 .0625 .0625 .6813 2.5 |
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Fe .1875 .0625 .0625 .1363 2.5 |
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Cu .3125 .0625 .0625 .6300 2.5 |
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Fe .3125 .0625 .0625 .1260 2.5 |
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Cu .4375 .0625 .0625 .6053 2.5 |
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Fe .4375 .0625 .0625 .1211 2.5 |
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Cu .3125 .1875 .1875 .7542 2.5 |
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Fe .3125 .1875 .1875 .1509 2.5 |
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Cu .1875 .1875 .1875 .5572 2.5 |
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Fe .1875 .1875 .1875 .1114 2.5 |
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S 0 0 0 1.0 |
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S .25 0 0 1.0 |
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S .25 .25 0 1.0 |
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S .125 .125 0 1.0 |
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S .25 .25 .25 1.0 |
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S .125 .25 .125 1.0 |
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S .5 0 0 1.0 |
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S .3750 .125 0 1.0 |
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Bornite |
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Ding Y, Veblen D R, Prewitt C T |
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American Mineralogist 90 (2005) 1265-1269 |
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Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) |
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Sample: 2a Cu(anti) superstructure model, alternative 1 |
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_database_code_amcsd 0003822 |
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10.70 10.70 10.70 90 90 90 F-43m |
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atom x y z |
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Cu .125 .125 .125 |
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Cu .375 .125 .125 |
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Fe .625 .125 .125 |
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S 0 0 0 |
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S .5 0 0 |
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S .25 .25 0 |
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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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Bornite |
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Ding Y, Veblen D R, Prewitt C T |
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American Mineralogist 90 (2005) 1265-1269 |
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Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) |
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Sample: 2a Cu(anti) superstructure model, alternative 2 |
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_database_code_amcsd 0003823 |
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10.70 10.70 10.70 90 90 90 F-43m |
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atom x y z |
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Cu .125 .125 .125 |
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Cu .375 .125 .125 |
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Fe .875 .125 .125 |
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S 0 0 0 |
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S .5 0 0 |
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S .25 .25 0 |
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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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Bornite |
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Ding Y, Veblen D R, Prewitt C T |
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American Mineralogist 90 (2005) 1265-1269 |
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Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) |
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Sample: 2a CuFe(anti) superstructure model, alternative 1 |
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Note: Energetically preferred model |
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_database_code_amcsd 0003824 |
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10.71 10.71 10.71 90 90 90 F-43m |
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atom x y z |
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Cu .125 .125 .125 |
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Cu .625 .125 .125 |
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Fe .375 .125 .125 |
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S 0 0 0 |
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S .5 0 0 |
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S .25 .25 0 |
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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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| |
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Bornite |
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Ding Y, Veblen D R, Prewitt C T |
|
American Mineralogist 90 (2005) 1265-1269 |
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Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) |
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Sample: 2a CuFe(anti) superstructure model, alternative 2 |
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Note: Energetically preferred model |
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_database_code_amcsd 0003825 |
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10.71 10.71 10.71 90 90 90 F-43m |
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atom x y z |
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Cu .125 .125 .125 |
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Cu .625 .125 .125 |
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Fe .875 .125 .125 |
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S 0 0 0 |
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S .5 0 0 |
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S .25 .25 0 |
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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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Bornite |
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Kanazawa Y, Koto K, Morimoto N |
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The Canadian Mineralogist 16 (1978) 397-404 |
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Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form |
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Sample: T = 185 degree C |
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_database_code_amcsd 0005156 |
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10.9806 10.9806 10.9806 90 90 90 Fm3m |
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atom x y z occ Biso |
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CuM11 .0909 .0909 .0909 1/4 4.6 |
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CuM12 .1295 .1295 .1069 1/12 1.6 |
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FeM2 .3614 .1386 .1133 1/12 3.5 |
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CuM2 .3614 .1386 .1133 3/12 3.5 |
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S1 .2535 0 0 2.4 |
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S2 .25 .25 .25 2.6 |
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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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Bornite |
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Morimoto N |
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Acta Crystallographica 17 (1964) 351-360 |
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Structures of two polymorphic forms of Cu5FeS4 |
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Locality: synthetic |
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Sample: metastable, twin process |
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_database_code_amcsd 0009281 |
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6.70 6.70 6.70 33.53 33.53 33.53 R3m |
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atom x y z occ |
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CuM1a .155 .155 .155 .2083 |
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FeM1a .155 .155 .155 .0417 |
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CuM1b .115 .115 .195 .2083 |
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FeM1b .115 .115 .195 .0417 |
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CuM2a .365 .365 .365 .2083 |
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FeM2a .365 .365 .365 .0417 |
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CuM2b .405 .405 .325 .2083 |
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FeM2b .405 .405 .325 .0417 |
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CuM3a .635 .635 .635 .2083 |
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FeM3a .635 .635 .635 .0417 |
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CuM3b .595 .595 .675 .2083 |
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FeM3b .595 .595 .675 .0417 |
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S1 0 0 0 |
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S2 .5 .5 .5 |
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| Download AMC data (View Text File)
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Bornite |
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Koto K, Morimoto N |
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Acta Crystallographica B31 (1975) 2268-2273 |
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Superstructure investigation of bornite, Cu5FeS4, by the modified partial |
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Patterson function |
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Locality: Cornwall, England |
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_database_code_amcsd 0009542 |
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10.950 21.862 10.950 90 90 90 Pbca |
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atom x y z occ Biso |
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S1 .0046 -.0006 .2541 .74 |
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S2 .0026 .2505 .2530 1.3 |
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S3 .2446 .1251 .2574 .90 |
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S4 .2518 .0015 .5073 .81 |
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S5 .0016 .1271 .4963 1.08 |
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S6 -.0066 .1229 -.0077 .88 |
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S7 .2541 .1217 .7475 .94 |
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S8 .2452 .2476 .4963 .98 |
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CuM1 .1331 .0573 .3688 5/6 2.41 |
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FeM1 .1331 .0573 .3688 1/6 2.41 |
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CuM2 .1053 .0619 .6223 5/6 3.17 |
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FeM2 .1053 .0619 .6223 1/6 3.17 |
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CuM3 .3912 .0593 .3708 5/6 2.74 |
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FeM3 .3912 .0593 .3708 1/6 2.74 |
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CuM4 .3766 .0598 .6318 5/6 1.79 |
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FeM4 .3766 .0598 .6318 1/6 1.79 |
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CuM5 .1192 .1901 .3727 5/6 1.84 |
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FeM5 .1192 .1901 .3727 1/6 1.84 |
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CuM6 .1248 .1871 .6440 5/6 2.77 |
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FeM6 .1248 .1871 .6440 1/6 2.77 |
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CuM7 .3777 .1906 .3588 5/6 2.86 |
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FeM7 .3777 .1906 .3588 1/6 2.86 |
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CuM8 .3804 .1934 .6170 5/6 2.38 |
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FeM8 .3804 .1934 .6170 1/6 2.38 |
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CuM9 .1442 .0698 .8917 5/6 3.25 |
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FeM9 .1442 .0698 .8917 1/6 3.25 |
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CuM10 .3424 .0790 .0963 5/6 3.99 |
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FeM10 .3424 .0790 .0963 1/6 3.99 |
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CuM11 .1409 .1761 .1014 5/6 3.48 |
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FeM11 .1409 .1761 .1014 1/6 3.48 |
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CuM12 .3495 .1771 .8990 5/6 3.79 |
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FeM12 .3495 .1771 .8990 1/6 3.79 |
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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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