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Microsommite |
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Bonaccorsi E, Merlino S, Pasero M, Macedonio G |
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Physics and Chemistry of Minerals 28 (2001) 509-522 |
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Microsommite: crystal chemistry, phase transitions, |
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Ising model and Monte Carlo simulations |
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_database_code_amcsd 0008599 |
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22.161 22.161 5.358 90 90 120 P6_3 |
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atom x y z occ Uiso |
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K1 .7777 .3350 .8269 .56 .0476 |
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Na1 .7777 .3350 .8269 .44 .0476 |
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K2 .1084 .1100 .329 .56 .032 |
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Na2 .1536 .1559 .331 .44 .014 |
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Na1 .8199 .4890 .329 .0391 |
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Ca -.00090 .33227 .2735 .012 |
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S1 2/3 1/3 .328 .053 |
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OA1 .638 .312 .008 .2 .092 |
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OA1b .640 .366 .55 .133 .092 |
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OB1 .608 .333 .444 .6 .092 |
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OB1b .611 .334 .194 .4 .092 |
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S2 0 0 .324 .5 .024 |
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OA2 .052 .019 .05 .167 .064 |
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OB2a .056 .057 .253 .28 .064 |
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OB2b .064 .038 .523 .22 .064 |
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Al1 .90969 .15941 .3055 .0052 |
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Al2 .91586 .42223 .3048 .0069 |
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Al3 .82743 .58464 .8068 .0074 |
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Si1 .83011 .25078 .3090 .0085 |
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Si2 .91379 .49794 .8026 .0054 |
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Si3 .91813 .75445 .8043 .0048 |
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Cl1 .0203 .3471 .785 1/3 .040 |
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Cl2 -.0004 .3423 .770 1/3 .040 |
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Cl3 .0026 .3191 .772 1/3 .040 |
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O1 .8790 .5479 .7677 .0112 |
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O2 .0013 .7873 .774 .016 |
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O3 .8788 .3319 .2706 .016 |
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O4 .8887 .6723 .797 .013 |
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O5 -.0037 .5515 .798 .014 |
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O6 .8837 .2216 .299 .016 |
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O7 .7739 .2206 .083 .020 |
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O8 .8863 .4430 .5762 .017 |
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O9 .8926 .1128 .582 .010 |
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O10 .8879 .4551 .062 .012 |
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O11 .8784 .0975 .067 .013 |
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O12 .7860 .2318 .562 .015 |
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