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Heulandite-Ca |
| |
Merkle A B, Slaughter M |
 |
American Mineralogist 52 (1967) 273-276 |
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The crystal structure of heulandite (Ca,Na2)[Al2Si7O18].6H2O |
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_database_code_amcsd 0000154 |
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17.73 17.82 7.43 90 116.33 90 Cm |
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atom x y z occ |
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Ca1 .147 0 .811 |
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Ca2 .435 0 .147 |
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Ca3 .242 .5 .300 |
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Si1 .109 .168 .405 .733 |
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Al1 .109 .168 .405 .267 |
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Si2 .002 .093 0 .733 |
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Al2 .002 .093 0 .267 |
|
Si3 .080 .184 .782 .733 |
|
Al3 .080 .184 .782 .267 |
|
Si4 .342 .304 .909 .733 |
|
Al4 .342 .304 .909 .267 |
|
Si5 .287 .216 .5 .733 |
|
Al5 .287 .216 .5 .267 |
|
Si6 .495 .198 .216 .733 |
|
Al6 .495 .198 .216 .267 |
|
Si7 .468 .173 .593 .733 |
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Al7 .468 .173 .593 .267 |
|
Si8 .216 .302 .086 .733 |
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Al8 .216 .302 .086 .267 |
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Si9 .072 .415 0 .733 |
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Al9 .072 .415 0 .267 |
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O1 .983 0 .947 |
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O2 .061 .130 .900 |
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O3 .102 .143 .605 |
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O4 .044 .122 .235 |
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O5 .292 .338 .018 |
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O6 .211 .167 .428 |
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O7 .142 .256 .943 |
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O8 .295 .259 .679 |
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O9 .084 .247 .314 |
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O10 .279 .283 .313 |
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O11 .370 .151 .559 |
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O12 .023 .404 .753 |
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O13 .081 .5 .044 |
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O14 .463 .162 .362 |
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O15 .492 .263 .663 |
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O16 .404 .376 .906 |
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O17 .020 .380 .117 |
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O18 .170 .383 .109 |
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O19 .407 .233 .055 |
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Wat1 .006 0 .528 .667 |
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Wat2 .294 .5 .038 .667 |
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Wat3 .296 .5 .767 .667 |
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Wat4 .065 .5 .518 .667 |
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Wat5 .386 0 .772 .667 |
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Wat6 .209 0 .601 .667 |
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Wat7 .256 .137 .005 .667 |
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Wat8 .211 .423 .509 .667 |
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Wat9 .360 .424 .469 .667 |
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Wat10 .389 0 .404 .667 |
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Wat11 .379 0 .291 .667 |
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Wat12 .208 0 .450 .667 |
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Wat13 .375 0 .520 .667 |
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Wat14 .222 .172 .109 .667 |
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Heulandite-Ca |
| |
Merkle A B, Slaughter M |
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American Mineralogist 53 (1968) 1120-1138 |
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Determination and refinement of the structure of heulandite |
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_database_code_amcsd 0000180 |
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17.73 17.82 7.43 90 116.33 90 Cm |
|
atom x y z occ Biso |
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Ca1 .1417 0 .8478 .34 2.95 |
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Ca2 .4355 0 .1776 .38 3.91 |
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Ca3 .2403 .5 .2989 .48 2.35 |
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Si1 .1075 .1693 .4049 .75 1.32 |
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Al1 .1075 .1693 .4049 .25 1.32 |
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Al2 .9968 .9096 .0056 .75 1.83 |
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Si2 .9968 .9096 .0056 .25 1.83 |
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Si3 .0773 .1917 .7880 1.24 |
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Si4 .3488 .3020 .9107 .60 1.23 |
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Al4 .3488 .3020 .9107 .40 1.23 |
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Si5 .2852 .2152 .5075 1.14 |
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Si6 .4907 .1907 .2188 .89 |
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Si7 .4652 .1708 .5978 .75 .68 |
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Al7 .4652 .1708 .5978 .25 .68 |
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Si8 .2204 .2990 .0899 1.35 |
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Al9 .0714 .4104 .0043 .75 .76 |
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Si9 .0714 .4104 .0043 .25 .76 |
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O1 .9820 0 .9746 3.01 |
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O2 .0626 .1202 .8931 1.80 |
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O3 .0966 .1499 .6104 3.33 |
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O4 .0456 .1087 .2566 1.97 |
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O5 .2851 .3318 .0077 2.21 |
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O6 .2069 .1621 .4386 1.83 |
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O7 .1552 .2425 .9541 4.07 |
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O8 .2951 .2685 .6890 2.34 |
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O9 .0717 .2552 .3240 1.66 |
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O10 .2775 .2646 .3196 2.60 |
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O11 .3666 .1613 .5673 1.62 |
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O12 .0175 .3984 .7552 2.45 |
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O13 .0933 .5 .0873 3.03 |
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O14 .4608 .1575 .3774 .36 |
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O15 .4978 .2551 .6450 3.51 |
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O16 .4085 .3758 .9159 4.30 |
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O17 .0198 .3812 .1167 3.42 |
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O18 .1699 .3746 .1234 1.31 |
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O19 .4100 .2328 .0553 1.82 |
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Wat1 .9957 0 .4686 .88 |
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Wat2 .0388 .5 .4648 1.13 |
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Wat3 .2005 .4079 .5270 4.89 |
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Wat4 .2765 .5 .9634 5.98 |
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Wat5 .3545 .4267 .4683 5.25 |
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Wat6 .3665 0 .7543 3.17 |
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Wat7 .1548 0 .1553 .30 4.20 |
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Wat8 .1985 0 .5998 .32 4.00 |
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Wat9 .2882 .1001 .0552 .30 4.10 |
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Wat10 .3628 0 .4000 .18 4.10 |
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Wat11 .2898 0 .3030 .15 4.10 |
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|
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Heulandite-Ca |
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Mortier W J, Pearce J R |
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American Mineralogist 66 (1981) 309-314 |
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Thermal stability of the heulandite-type framework: Crystal structure of the |
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calcium/ammonium form dehydrated at 483K |
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_database_code_amcsd 0000810 |
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17.158 17.433 7.388 90 113.41 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .2591 .5 .0820 .603 0.0137 0.0044 0.0664 0 0.0082 0 |
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Ca2 .0326 0 .2901 .190 0.0052 0.0037 0.0504 0 0.0092 0 |
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Si1 .3200 .1632 .2343 .769 0.0014 0.0029 0.0086 0.0002 0.0011 0.0006 |
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Al1 .3200 .1632 .2343 .231 0.0014 0.0029 0.0086 0.0002 0.0011 0.0006 |
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Si2 .0668 .2137 .2154 .769 0.0019 0.0026 0.0090 0.0005 0.0015 0.0002 |
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Al2 .0668 .2137 .2154 .231 0.0019 0.0026 0.0090 0.0005 0.0015 0.0002 |
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Si3 .2162 .3145 .2018 .769 0.0026 0.0026 0.0092 0.0000 0.0022 0.0001 |
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Al3 .2162 .3145 .2018 .231 0.0026 0.0026 0.0092 0.0000 0.0022 0.0001 |
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Si4 .2020 .0895 .4121 .769 0.0028 0.0016 0.0119 0.0001 0.0024 0.0001 |
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Al4 .2020 .0895 .4121 .231 0.0028 0.0016 0.0119 0.0001 0.0024 0.0001 |
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Si5 0 .2956 .5 .769 0.0016 0.0024 0.0102 0 0.0019 0 |
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Al5 0 .2956 .5 .231 0.0016 0.0024 0.0102 0 0.0019 0 |
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O1 .4190 .1504 .3841 0.0019 0.0030 0.0189 0.0001 -.0003 0.0006 |
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O2 .2906 .2513 .2421 0.0032 0.0031 0.0149 0.0010 0.0017 0.0006 |
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O3 .3068 .1409 .0091 0.0043 0.0049 0.0128 0.0011 0.0033 0.0006 |
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O4 .0170 .2408 .3462 0.0052 0.0046 0.0347 -.0008 0.0089 -.0054 |
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O5 .2627 .1018 .2909 0.0032 0.0047 0.0271 -.0007 0.0049 0.0022 |
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O6 .1117 .1337 .3046 0.0043 0.0041 0.0401 0.0015 0.0057 0.0033 |
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O7 .2520 .3862 .3558 0.0068 0.0065 0.0160 0.0005 0.0014 -.0034 |
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O8 .1345 .2768 .2172 0.0054 0.0045 0.0522 -.0002 0.0117 0.0030 |
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O9 .1765 0 .4097 0.0071 0.0020 0.0580 0 0.0144 0 |
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O10 0 .1948 0 0.0109 0.0070 0.0087 0 -.0039 0 |
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|
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Heulandite-Ca |
| |
Gunter M E, Armbruster T, Kohler T, Knowles C R |
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American Mineralogist 79 (1994) 675-682 |
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Crystal structure and optical properties of Na- and Pb-exchanged |
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heulandite-group zeolites |
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Sample: nonexchanged |
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Atomic parameters from ICSD |
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_database_code_amcsd 0001668 |
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17.671 17.875 7.412 90 116.39 90 C2/m |
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atom x y z occ Biso |
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Na1 .1549 0 .6666 .228 6.3 |
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Ca1 .1549 0 .6666 .44 6.3 |
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Ca2 .5402 0 .2031 .484 2.74 |
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K .2763 0 .01 .03 9.9 |
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Na2 .2763 0 .01 .097 9.9 |
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Si1 .1794 .1698 .0967 .753 1.34 |
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Al1 .1794 .1698 .0967 .247 1.34 |
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Si2 .2886 .0899 .5008 .753 1.42 |
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Al2 .2886 .0899 .5008 .247 1.42 |
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Si3 .2917 .3096 .2831 .753 1.35 |
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Al3 .2917 .3096 .2831 .247 1.35 |
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Si4 .0646 .2984 .411 .753 1.34 |
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Al4 .0646 .2984 .411 .247 1.34 |
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Si5 0 .2131 0 .753 1.4 |
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Al5 0 .2131 0 .247 1.4 |
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O1 .3048 0 .5466 2.8 |
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O2 .2313 .1194 .6132 3.05 |
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O3 .1833 .1543 .8842 3.22 |
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O4 .2385 .1065 .2555 2.45 |
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O5 0 .3259 .5 3.4 |
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O6 .082 .1587 .0626 2.22 |
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O7 .3729 .266 .4508 3.26 |
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O8 .0089 .2662 .1842 2.78 |
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O9 .2103 .2542 .1783 2.64 |
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O10 .1155 .3723 .3988 2.64 |
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OH11 .2763 0 .01 .83 9.9 |
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OH12 .5 0 .5 7.9 |
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OH13 .4228 .0817 .0307 5.4 |
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OH14 .094 0 .285 13.2 |
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OH15 .082 .005 .867 .43 11.84 |
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OH16 0 .0873 .5 20.5 |
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|
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|
| |
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Heulandite-Ca |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 13 (2001) 497-505 |
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High-pressure structural behaviour of heulandite |
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Sample: P = .0001 GPa |
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_database_code_amcsd 0006866 |
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17.729 17.909 7.433 90 116.52 90 C2/m |
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atom x y z occ Uiso |
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NaCS1 .1523 0 .6735 .43 .045 |
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KCS1 .1523 0 .6735 .10 .045 |
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CaCS1 .1523 0 .6735 .1625 .045 |
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BaCS1 .1523 0 .6735 .0075 .045 |
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SrCS1 .1523 0 .6735 .2175 .045 |
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CaCS2 .0398 .5 .2024 .5 .033 |
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AlT1 .1795 .1698 .0966 .192 .0144 |
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SiT1 .1795 .1698 .0966 .808 .0144 |
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SiT2 .2109 .4098 .4988 .637 .0150 |
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AlT2 .2109 .4098 .4988 .363 .0150 |
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SiT3 .2084 .1903 .7174 .801 .0145 |
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AlT3 .2084 .1903 .7174 .199 .0145 |
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SiT4 .0645 .2978 .4100 .806 .0146 |
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AlT4 .0645 .2978 .4100 .194 .0146 |
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SiT5 0 .2126 0 .666 .0154 |
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AlT5 0 .2126 0 .334 .0154 |
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O1 .1940 .5 .455 .029 |
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O2 .2317 .1190 .6143 .031 |
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O3 .1829 .1533 .8849 .028 |
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O4 .2388 .1068 .2567 .027 |
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O5 0 .3252 .5 .032 |
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O6 .0821 .1579 .0642 .023 |
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O7 .1272 .2349 .5483 .037 |
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O8 .0084 .2659 .1841 .030 |
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O9 .2105 .2540 .1750 .029 |
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O10 .1148 .3724 .3962 .026 |
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Wat1 .2242 .5 -.009 .052 |
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Wat2 .080 0 .880 .106 |
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Wat3 .0773 .4173 .970 .065 |
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Wat4 0 .5 .5 .077 |
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Wat5 0 .091 .5 .19 |
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Wat6 .095 0 .288 .121 |
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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)
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
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Sample: P = 1.45 GPa |
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_database_code_amcsd 0006867 |
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17.481 17.625 7.345 90 116.73 90 C2/m |
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atom x y z occ Uiso |
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NaCS1 .1503 0 .675 .43 .043 |
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KCS1 .1503 0 .675 .10 .043 |
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CaCS1 .1503 0 .675 .1625 .043 |
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BaCS1 .1503 0 .675 .0075 .043 |
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SrCS1 .1503 0 .675 .2175 .043 |
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CaCS2 .033 .5 .185 .5 .028 |
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AlT1 .1818 .164 .101 .192 .014 |
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SiT1 .1818 .164 .101 .808 .014 |
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SiT2 .2071 .409 .490 .637 .019 |
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AlT2 .2071 .409 .490 .363 .019 |
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SiT3 .2072 .189 .716 .801 .012 |
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AlT3 .2072 .189 .716 .199 .012 |
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SiT4 .0606 .295 .403 .806 .018 |
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AlT4 .0606 .295 .403 .194 .018 |
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SiT5 0 .205 0 .666 .018 |
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AlT5 0 .205 0 .334 .018 |
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O1 .191 .5 .451 .04 |
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O2 .229 .120 .607 .020 |
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O3 .182 .144 .884 .031 |
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O4 .248 .105 .264 .020 |
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O5 0 .329 .5 .029 |
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O6 .087 .146 .085 .027 |
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O7 .127 .240 .550 .045 |
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O8 .003 .261 .185 .029 |
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O9 .207 .257 .170 .033 |
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O10 .112 .367 .376 .036 |
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Wat1 .223 .5 -.003 .04 |
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Wat2 .079 0 .875 .08 |
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Wat3 .078 .408 .948 .06 |
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Wat4 0 .5 .5 .07 |
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Wat5 0 .084 .5 .21 |
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Wat6 .101 0 .321 .07 |
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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)
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
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Sample: P = 3.4 GPa |
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_database_code_amcsd 0006868 |
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17.124 17.376 7.237 90 116.93 90 C2/m |
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atom x y z occ Uiso |
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NaCS1 .1431 0 .673 .43 .038 |
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KCS1 .1431 0 .673 .10 .038 |
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CaCS1 .1431 0 .673 .1625 .038 |
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BaCS1 .1431 0 .673 .0075 .038 |
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SrCS1 .1431 0 .673 .2175 .038 |
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CaCS2 .027 .5 .158 .5 .09 |
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AlT1 .183 .166 .103 .192 .013 |
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SiT1 .183 .166 .103 .808 .013 |
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SiT2 .2014 .415 .479 .637 .014 |
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AlT2 .2014 .415 .479 .363 .014 |
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SiT3 .2075 .189 .719 .801 .017 |
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AlT3 .2075 .189 .719 .199 .017 |
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SiT4 .0563 .293 .393 .806 .017 |
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AlT4 .0563 .293 .393 .194 .017 |
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SiT5 0 .199 0 .666 .019 |
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AlT5 0 .199 0 .334 .019 |
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O1 .168 .5 .407 .06 |
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O2 .227 .117 .612 .041 |
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O3 .179 .148 .887 .027 |
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O4 .256 .101 .264 .027 |
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O5 0 .338 .5 .05 |
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O6 .088 .144 .096 .019 |
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O7 .120 .239 .548 .048 |
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O8 -.007 .248 .177 .031 |
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O9 .209 .252 .175 .016 |
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O10 .106 .359 .350 .033 |
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Wat1 .229 .5 .005 .03 |
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Wat2 .079 0 .884 .09 |
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Wat3 .088 .407 .942 .09 |
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Wat4 0 .5 .5 .09 |
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Wat5 0 .093 .5 .08 |
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Wat6 .104 0 .319 .05 |
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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)
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
|
Sample: P = .0001 GPa (after compression) |
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_database_code_amcsd 0006869 |
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17.774 17.824 7.438 90 116.38 90 C2/m |
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atom x y z occ Uiso |
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NaCS1 .1543 0 .6757 .43 .044 |
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KCS1 .1543 0 .6757 .10 .044 |
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CaCS1 .1543 0 .6757 .1625 .044 |
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BaCS1 .1543 0 .6757 .0075 .044 |
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SrCS1 .1543 0 .6757 .2175 .044 |
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CaCS2 .0408 .5 .2003 .5 .028 |
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AlT1 .1796 .1682 .0957 .192 .0142 |
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SiT1 .1796 .1682 .0957 .808 .0142 |
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SiT2 .2109 .4098 .4985 .637 .0143 |
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AlT2 .2109 .4098 .4985 .363 .0143 |
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SiT3 .2088 .1910 .7183 .801 .0138 |
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AlT3 .2088 .1910 .7183 .199 .0138 |
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SiT4 .0643 .2984 .4111 .806 .0145 |
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AlT4 .0643 .2984 .4111 .194 .0145 |
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SiT5 0 .2115 0 .666 .0165 |
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AlT5 0 .2115 0 .334 .0165 |
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O1 .1953 .5 .450 .028 |
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O2 .2316 .1206 .6116 .029 |
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O3 .1854 .1524 .8855 .029 |
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O4 .2403 .1059 .2566 .027 |
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O5 0 .3266 .5 .034 |
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O6 .0833 .1558 .0626 .025 |
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O7 .1271 .2348 .5542 .038 |
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O8 .0094 .2658 .1863 .035 |
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O9 .2099 .2532 .1756 .027 |
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O10 .1151 .3726 .3975 .028 |
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Wat1 .2223 .5 -.009 .048 |
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Wat2 .0795 0 .875 .111 |
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Wat3 .0769 .4172 .969 .062 |
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Wat4 0 .5 .5 .074 |
|
Wat5 0 .0909 .5 .21 |
|
Wat6 .097 0 .291 .13 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
