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Cuspidine |
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Piotrowski A, Kahlenberg V, Fischer R X |
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American Mineralogist 85 (2000) 1534-1539 |
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Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family |
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Sample: single position O1 |
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_database_code_amcsd 0002593 |
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10.8730 10.5516 7.4287 90 109.74 90 P2_1/n |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .5754 .8767 .6647 .83 .0127 .0105 .0098 .0034 .0043 .0009 |
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Na1 .5754 .8767 .6647 .17 .0127 .0105 .0098 .0034 .0043 .0009 |
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Ca2 .8070 .1026 .5277 .45 .0134 .0101 .0140 -.0025 .0058 -.0008 |
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Na2 .8070 .1026 .5277 .55 .0134 .0101 .0140 -.0025 .0058 -.0008 |
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Ca3 .8174 .0835 .0339 .54 .0138 .0135 .0146 -.0039 .0046 -.0017 |
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Na3 .8174 .0835 .0339 .46 .0138 .0135 .0146 -.0039 .0046 -.0017 |
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Ca4 .5819 .8869 .1625 .19 .0163 .0173 .0142 .0038 .0057 .0011 |
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Na4 .5819 .8869 .1625 .81 .0163 .0173 .0142 .0038 .0057 .0011 |
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P1 .1241 .1832 .6435 .0083 .0075 .0073 .0003 .0037 -.0016 |
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P2 .6226 .3172 .7296 .0072 .0066 .0078 -.0002 .0023 -.0007 |
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F1 .6126 .0022 .9231 .0116 .0137 .0161 -.0031 .0039 -.0027 |
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F2 .6097 .0051 .4371 .0108 .0130 .0151 .0017 .0052 .0008 |
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O1 .0929 .2002 .4216 .2381 .0595 .0287 .0306 .0798 .0070 |
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O2 .8490 .9541 .7885 .0779 .0117 .0353 .0147 .0235 .0028 |
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O3 .9975 .2320 .6535 .0125 .0206 .0850 -.0017 .0178 -.0253 |
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O4 .1506 .0458 .6888 .0409 .0108 .0385 .0065 .0188 .0074 |
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O5 .9977 .2300 .0903 .0194 .0280 .0606 -.0061 -.0100 .0296 |
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O6 .7392 .2353 .7466 .0110 .0252 .0833 .0015 .0086 -.0310 |
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O7 .2399 .2659 .7412 .0137 .0246 .0648 .0022 -.0020 -.0217 |
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Cuspidine |
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Piotrowski A, Kahlenberg V, Fischer R X |
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American Mineralogist 85 (1999) 1534-1539 |
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Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family |
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Sample: split position O1 |
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_database_code_amcsd 0002594 |
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10.8730 10.5516 7.4287 90 109.74 90 P2_1/n |
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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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Ca1 .5754 .8767 .6647 .83 .0127 .0105 .0098 .0034 .0043 .0009 |
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Na1 .5754 .8767 .6647 .17 .0127 .0105 .0098 .0034 .0043 .0009 |
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Ca2 .8070 .1026 .5277 .45 .0134 .0101 .0140 -.0025 .0058 -.0008 |
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Na2 .8070 .1026 .5277 .55 .0134 .0101 .0140 -.0025 .0058 -.0008 |
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Ca3 .8174 .0835 .0339 .54 .0138 .0135 .0146 -.0039 .0046 -.0017 |
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Na3 .8174 .0835 .0339 .46 .0138 .0135 .0146 -.0039 .0046 -.0017 |
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Ca4 .5819 .8869 .1625 .19 .0163 .0173 .0142 .0038 .0057 .0011 |
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Na4 .5819 .8869 .1625 .81 .0163 .0173 .0142 .0038 .0057 .0011 |
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P1 .1241 .1832 .6435 .0083 .0075 .0073 .0003 .0037 -.0016 |
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P2 .6226 .3172 .7296 .0072 .0066 .0078 -.0002 .0023 -.0007 |
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F1 .6126 .0022 .9231 .0116 .0137 .0161 -.0031 .0039 -.0027 |
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F2 .6097 .0051 .4371 .0108 .0130 .0151 .0017 .0052 .0008 |
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O1A .1670 .2114 .4546 .5 .0284 |
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O1B .0752 .1977 .4130 .5 .0287 |
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O2 .8490 .9541 .7885 .0779 .0117 .0353 .0147 .0235 .0028 |
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O3 .9975 .2320 .6535 .0125 .0206 .0850 -.0017 .0178 -.0253 |
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O4 .1506 .0458 .6888 .0409 .0108 .0385 .0065 .0188 .0074 |
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O5 .9977 .2300 .0903 .0194 .0280 .0606 -.0061 -.0100 .0296 |
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O6 .7392 .2353 .7466 .0110 .0252 .0833 .0015 .0086 -.0310 |
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O7 .2399 .2659 .7412 .0137 .0246 .0648 .0022 -.0020 -.0217 |
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Cesanite |
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Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B |
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American Mineralogist 87 (2002) 715-720 |
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The crystal structures of cesanite and its synthetic analogue - |
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A comparison |
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Sample: synthetic |
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_database_code_amcsd 0002812 |
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9.4434 9.4434 6.8855 90 90 120 P-6 |
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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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Ca1 .2423 .2511 0 .72 .0141 .0124 .0108 .0215 .0078 0 0 |
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Na1 .2423 .2511 0 .28 .0141 .0124 .0108 .0215 .0078 0 0 |
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Ca2 .9856 .2715 1/2 .23 .0349 .0204 .0435 .0250 .0041 0 0 |
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Na2 .9856 .2715 1/2 .77 .0349 .0204 .0435 .0250 .0041 0 0 |
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Ca3 1/3 2/3 .7500 .03 .0229 .0261 .0261 .0166 .0131 0 0 |
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Na3 1/3 2/3 .7500 .97 .0229 .0261 .0261 .016626 .0131 0 0 |
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Ca4 2/3 1/3 .2595 .10 .0237 .0231 .0231 .0249 .0115 0 0 |
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Na4 2/3 1/3 .2595 .90 .02368 .0231 .0231 .0249 .0115 0 0 |
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S1 .9746 .3678 0 .0097 .0074 .0114 .0145 .0028 0 0 |
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S2 .0255 .6438 1/2 .0119 .0063 .0083 .0122 .0020 0 0 |
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O1 .1538 .4680 0 .0187 .0083 .0150 .0288 .0028 0 0 |
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O2 .8488 .5272 1/2 .0197 .0051 .0137 .0315 -.0018 0 0 |
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O3 .9012 .4701 0 .0428 .0258 .0236 .0867 .0182 0 0 |
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O4 .1148 .5568 1/2 .0424 .0144 .0277 .0910 .0150 0 0 |
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O5 .0727 .7495 .6712 .0509 .0293 .0407 .0402 -.0145 .0187 -.0308 |
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O6 .9171 .2620 .8294 .0401 .0324 .0340 .0191 -.0096 .0104 -.0157 |
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OH7 0 0 .4203 .14 .0403 |
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OH8 0 0 .0695 .42 .0151 |
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View JMOL 3-D Structure
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Cesanite |
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Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B |
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American Mineralogist 87 (2002) 715-720 |
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The crystal structures of cesanite and its synthetic analogue - |
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A comparison |
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Sample: natural |
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_database_code_amcsd 0002813 |
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9.4630 9.4630 6.9088 90 90 120 P-6 |
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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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Ca1 .2512 .2644 0 .71 .0401 .0526 .0634 .0258 .0442 0 0 |
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Na1 .2512 .2644 0 .29 .0401 .0526 .0634 .0258 .0442 0 0 |
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Ca2 .9913 .2428 1/2 .17 .0140 .0118 .0185 .0142 .0095 0 0 |
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Na2 .9913 .2428 1/2 .83 .0140 .0118 .0185 .0142 .0095 0 0 |
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Ca3 1/3 2/3 .7539 .17 .0296 .0312 .0312 .0263 .0156 0 0 |
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Na3 1/3 2/3 .7539 .83 .0296 .0312 .0312 .0263 .0156 0 0 |
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Na4 2/3 1/3 .2537 .0282 .0323 .0323 .0201 .0162 0 0 |
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S1 .9736 .3645 0 .0198 .0203 .0197 .0181 .0092 0 0 |
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S2 .0260 .6357 1/2 .0185 .0145 .0217 .0158 .0065 0 0 |
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O1 .1525 .4732 0 .0255 .0098 .0157 .0357 -.0050 0 0 |
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O2 .8484 .5291 1/2 .0305 .0296 .0401 .0238 .0190 0 0 |
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O3 .8928 .4606 0 .0535 .0423 .0526 .0845 .0378 0 0 |
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O4 .1119 .5408 1/2 .0390 .0254 .0335 .0559 .0130 0 0 |
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O5 .0777 .7427 .6698 .0419 .0390 .0370 .0244 .0000 .0058 -.0098 |
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O6 .9297 .2587 .8280 .0387 .0324 .0348 .0266 .0000 .0077 -.0097 |
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OH7 0 0 .4579 .59 .0345 |
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OH8 0 0 0 .59 .0282 |
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Piypite |
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Kahlenberg V, Piotrowski A, Giester G |
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Mineralogical Magazine 64 (2000) 1099-1108 |
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Crystal structure of Na4[Cu4O2(SO4)4]*MeCl (Me: Na, Cu, vac) - the synthetic |
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Na-analogue of piypite (caratiite) |
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Locality; synthetic |
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_database_code_amcsd 0014554 |
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18.451 18.451 4.9520 90 90 90 *P4/n |
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.25 -.25 0 |
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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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Na1 .60386 .27820 .01600 .0301 .0195 .0254 .0453 .0045 .0008 .0004 |
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Na2 .10444 .27925 .4694 .0306 .0197 .0291 .0431 .0067 .0002 -.0084 |
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Cu1 .05189 .05935 .47175 .0124 .0148 .0145 .0080 -.0028 .0003 .0003 |
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Cu2 .55123 .05974 .97817 .0129 .0151 .0146 .0091 -.0028 .0001 .0009 |
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S1 .41831 .34183 .9690 .0134 .0154 .0132 .0117 -.0020 -.0020 .0009 |
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O2 .3927 .4008 .1495 .0209 .0204 .0283 .0138 -.0011 -.0014 -.0073 |
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O4 .4008 .3621 .6823 .0186 .0234 .0219 .0104 -.0066 -.0026 .0009 |
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O7 .1661 .4967 .9976 .0265 .0247 .0152 .0397 -.0039 .0041 -.0066 |
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O9 .2253 .3799 .0261 .0284 .0209 .0333 .0309 .0126 -.0106 -.0073 |
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S2 .91906 .34094 .4896 .0134 .0154 .0135 .0114 -.0026 .0006 .0002 |
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O3 .6015 .3911 .3315 .0216 .0288 .0197 .0161 -.0008 -.0092 .0018 |
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O5 .9040 .3615 .2015 .0233 .0313 .0271 .0114 -.0102 -.0022 .0013 |
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O6 .6651 .4972 .4698 .0238 .0247 .0164 .0303 -.0038 .0005 -.0004 |
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O8 .7273 .3819 .4617 .0263 .0169 .0324 .0297 .0078 .0058 .0003 |
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O1 .4996 .5088 .2501 .0131 .0142 .0180 .0073 -.0012 -.0006 -.0001 |
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NaMe1 .75 .25 .5 .26 .0328 .0415 .0415 .0153 0 0 0 |
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CuMe1 .75 .25 .5 .37 .0328 .0415 .0415 .0153 0 0 0 |
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NaMe2 .25 .25 .0043 .26 .0325 .0404 .0404 .0166 0 0 0 |
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CuMe2 .25 .25 .0043 .37 .0325 .0404 .0404 .0166 0 0 0 |
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Cl1 .75 .25 0 .0300 .0173 .0173 .0554 0 0 0 |
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Cl2 .25 .25 .5068 .0301 .0174 .0174 .0556 0 0 0 |
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|
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