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Propane-ethanol-methane-hydrate |
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Kirchner M T, Boese R, Billups W E, Norman L R |
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Journal of the American Chemical Society 126 (2004) 9407-9412 |
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Gas hydrate single-crystal structure analyses |
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Sample: (C3H8)8(CH4)14.9(H2O)136, T = 163 K |
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Locality: synthetic |
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_database_code_amcsd 0019154 |
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17.1925 17.1925 17.1925 90 90 90 Fd-3m |
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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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O1 .375 .375 .375 .0359 .0359 .0359 .0359 0 0 0 |
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H1 .3486 .3486 .3486 .50 .054 |
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O2 .28272 .28272 .28272 .0370 .0370 .0370 .0370 .0011 .0011 .0011 |
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H2 .3171 .3171 .3171 .50 .056 |
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H3 .2919 .2919 .2409 .50 .056 |
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O3 .31760 .31760 .12957 .0366 .0361 .0361 .0376 .0029 -.0006 -.0006 |
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H4 .3064 .3064 .179 .50 .055 |
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H5 .3339 .2815 .1081 .50 .055 |
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H6 .3514 .3514 .1293 .50 .055 |
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C1 .1681 .1681 .1681 .62 .31 .31 .31 .31 -.07 -.07 -.07 |
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C2 .0797 .0797 .0797 .44 .27 .27 .27 .27 -.09 -.09 -.09 |
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C3 .125 .125 .125 .86 .18 .18 .18 .18 0 0 0 |
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C4 .25 .25 .5 .925 .0544 .0544 .0544 .0544 -.0042 .0042 .0042 |
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H11 .2168 .2168 .5332 .44 .050 |
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H12 .1973 .2326 .480 .260 .050 |
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