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NaMg(H2PO3)3*H2O |
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Ouarsal R, Tahiri A A, Lachkar M, Dusek M, Fejfarova K, El Bali B |
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Acta Crystallographica E59 (2003) i33-i35 |
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Sodium magnesium tris(dihydrogenphosphite) monohydrate, NaMg(H2PO3)3*H2O |
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14.8060 9.078 14.811 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .93245 .06142 .15732 .0264 .0296 .0227 .0267 -.0072 -.0136 .0078 |
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Mg1 .95397 .44768 .16036 .01237 .0125 .0121 .0125 -.0001 -.0012 -.0003 |
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P1 .88097 .73759 .27655 .01290 .0114 .0125 .0148 -.00014 .0011 -.00160 |
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P2 .73601 -.03858 .03132 .01396 .0113 .0151 .0154 -.00106 .00093 -.0009 |
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P3 .99216 .27043 -.03020 .01409 .0168 .0124 .0131 -.00101 .0023 -.0008 |
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O1 .83022 .01936 .04050 .0219 .0133 .0309 .0214 -.0052 .0002 .0017 |
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O2 .67081 .01163 .10360 .0206 .0162 .0228 .0228 -.0016 .0063 -.0041 |
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O3 .93078 .88124 .27105 .0171 .0169 .0139 .0206 -.0016 -.0040 .0010 |
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O4 .97033 .40461 -.08581 .0194 .0197 .0210 .0175 .0001 .0018 .0068 |
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O5 .80042 .74139 .20597 .0243 .0158 .0230 .0340 .0058 -.0102 -.0110 |
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O6 .97054 .27935 .06863 .0191 .0303 .0149 .0121 -.0022 -.0006 .0004 |
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O7 .88190 .2877 .23950 .0211 .0146 .0288 .0199 -.0040 -.0009 .0034 |
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O8 .93482 .59990 .26106 .0173 .0187 .0153 .0178 .0034 -.0048 -.0036 |
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O9 .70170 .0047 -.06526 .0315 .0207 .0536 .0202 -.0060 -.0051 .0069 |
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O10 .94366 .1322 -.07248 .0339 .0546 .0291 .0179 -.0240 .0122 -.0089 |
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H1 .832 .289 .235 .047 |
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H2 .7366 -.177 .0279 .020 |
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H3 .8411 .726 .3515 .014 |
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H4 .912 .093 -.039 .067 |
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H5 .651 -.007 -.074 .051 |
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H6 .0773 .244 -.0395 .019 |
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H7 .895 .300 .296 .041 |
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H8 .807 .660 .171 .052 |
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K2Zn(H2P2O7)2*2H2O |
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Tahiri A A, ouarsal R, Lachkar M, Zavalij P Y, El Bali B |
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Acta Crystallographica E59 (2003) i50-i52 |
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Dipotassium zinc bis(dihydrogendiphosphate) dihydrate, K2Zn(H2P2O7)2*2H2O |
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6.827 7.333 7.570 80.753 72.547 83.442 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .89203 .26588 .70406 .0330 .0422 .0272 .0347 .0050 -.0193 -.0088 |
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Zn1 .5 .5 .5 .0172 .0218 .0135 .0199 -.0022 -.0085 -.0069 |
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O1W .5496 .7084 .2659 .0249 .034 .019 .022 -.0068 -.0057 -.0045 |
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H1W .6116 .6620 .1712 .06 |
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H2W .5971 .7950 .2787 .10 |
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P1 .32331 .27285 .24797 .0165 .0189 .0152 .0182 -.0025 -.0077 -.0053 |
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P2 .75109 .18972 .24168 .0157 .0181 .0147 .0163 -.0024 -.0055 -.0059 |
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O1 .5623 .2317 .1528 .0222 .0193 .031 .0200 -.0003 -.0082 -.0106 |
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O2 .2936 .3926 .3967 .0189 .0205 .0159 .0261 -.0012 -.0096 -.0135 |
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O3 .2376 .3499 .0907 .0216 .0223 .025 .0206 -.0045 -.0114 .0016 |
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O4 .2362 .0815 .3359 .0246 .039 .0161 .0243 -.0084 -.0157 -.0006 |
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H4 .2492 .0549 .4414 .10 |
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O5 .7418 .3276 .3708 .0223 .0259 .0209 .0261 -.0024 -.0102 -.0144 |
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O6 .9303 .2144 .0615 .0220 .0221 .028 .0192 -.0107 -.0051 -.0083 |
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H6 .0168 .2738 .0775 .07 |
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O7 .7467 -.0092 .3307 .0257 .036 .020 .0218 -.0059 -.0102 .0004 |
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Ba2CoSi2O7 |
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El Bali B, Zavalij P Y |
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Acta Crystallographica E59 (2003) i59-i61 |
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Tetragonal form of barium cobalt disilicate, Ba2CoSi2O7 |
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8.1709 8.1709 5.3374 90 90 90 P-42_1m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .33427 .16573 .00875 .01252 .01256 .01256 .0124 .00251 .00097 -.00097 |
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Co 0 0 .5 .0087 .0068 .0068 .0126 0 0 0 |
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Si .63650 .13650 .5426 .0060 .0060 .0060 .0060 -.0012 .0006 .0006 |
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O1 .5 0 .6421 .0090 .013 .013 .001 -.006 0 0 |
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O2 .8056 .0780 .6806 .0094 .006 .011 .011 .0016 .0021 -.0017 |
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O3 .6393 .1393 .2445 .0130 .017 .017 .006 -.006 .0017 .0017 |
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K2Mn(H2P2O7)2*2H2O |
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Tahiri A A, Ouarsal R, Lachkar M, Zavalij P Y, El Bali B |
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Acta Crystallographica E59 (2003) i68-i69 |
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Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate, K2Mn(H2P2O7)2*2H2O |
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9.7613 11.1627 13.3949 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .05769 .75 .59987 .0390 .0600 .0358 .0210 0 .0040 0 |
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K2 .74566 .75 .36729 .0339 .0267 .0216 .0536 0 .0076 0 |
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Mn1 .33051 .25 .36103 .01938 .0194 .0163 .0224 0 .0016 0 |
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O1W .4837 .25 .4806 .0277 .028 .022 .033 0 -.0085 0 |
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H1W .530 .193 .487 .047 |
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O2W .1915 .25 .2273 .0333 .028 .025 .047 0 -.0138 0 |
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H2W .149 .191 .219 .043 |
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P1 .43974 .51850 .27879 .01861 .0188 .0176 .0194 .0008 .0014 .0021 |
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P2 .24339 .51768 .44285 .01899 .0178 .0192 .0200 .0012 .0006 -.0009 |
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O1 .2142 .38573 .43567 .0251 .0253 .0208 .0290 .0002 .0093 -.0034 |
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O2 .1122 .5935 .45127 .0241 .0191 .0289 .0243 .0052 -.0028 -.0066 |
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H2 .058 .582 .412 .030 |
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O3 .3390 .55569 .52372 .0278 .0264 .0313 .0259 -.0053 -.0077 .0029 |
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O4 .3061 .56086 .33763 .0236 .0253 .0240 .0217 .0057 .0062 .0037 |
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O5 .5636 .5700 .33626 .0295 .0284 .0263 .0337 -.0065 -.0094 .0064 |
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H5 .595 .523 .384 .041 |
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O6 .4296 .57680 .17940 .0283 .0251 .0350 .0247 .0083 .0027 .0094 |
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O7 .44528 .38401 .28054 .0224 .0234 .0185 .0251 .0000 .0045 -.0013 |
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K2Ni(H2P2O7)2*2H2O |
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Tahiri A A, Messouri I, Lachkar M, Zavalij P Y, Glaum R, El Bali B, Rachid O |
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Acta Crystallographica E60 (2004) i3-i5 |
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Dipotassium nickel(II) bis(dihydrogendiphosphate) dihydrate, K2Ni(H2P2O7)2*2H2O |
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6.8554 7.3124 7.5610 81.012 72.301 83.691 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .89190 .26756 .70308 .0343 .0414 .0312 .0335 .0084 -.0185 -.0060 |
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Ni .5000 .5000 .5000 .0171 .0183 .0166 .0171 -.0004 -.0059 -.0035 |
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P1 .32676 .27260 .24671 .0177 .0170 .0194 .0183 -.0010 -.0073 -.0034 |
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P2 .75328 .19077 .24060 .0172 .0169 .0186 .0161 .0000 -.0050 -.0031 |
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O1 .5669 .2310 .1500 .0234 .0181 .0336 .0210 .0028 -.0087 -.0080 |
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O2 .2983 .3920 .3973 .0207 .0172 .0226 .0224 -.0014 -.0047 -.0052 |
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O3 .2424 .3528 .0886 .0230 .0242 .0270 .0191 -.0052 -.0092 .0017 |
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O4 .2371 .0813 .3333 .0256 .0355 .0192 .0243 -.0070 -.0119 .0007 |
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H4 .248 .054 .435 .037 |
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O5 .7435 .3319 .3681 .0229 .0210 .0277 .0227 .0038 -.0083 -.0115 |
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O6 .9340 .2145 .0597 .0239 .0214 .0313 .0189 -.0062 -.0030 -.0056 |
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H6 1.021 .270 .068 .048 |
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O7 .7472 -.0067 .3329 .0263 .0359 .0202 .0238 -.0073 -.0118 .0040 |
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O1W .5489 .7052 .2727 .0237 .0312 .0197 .0184 -.0038 -.0036 -.0032 |
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H1W .608 .674 .174 .036 |
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H2W .596 .792 .286 .036 |
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K2Co(HPO3)2*2H2O |
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Ouarsal R, Essehli R, Lachkar M, Zenkouar M, Dusek M, Fejfarova K, El Bali B |
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Acta Crystallographica E60 (2004) i66-i68 |
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Dipotassium cobalt(II) bis(hydrogenphosphite) dihydrate, K2Co(HPO3)2*2H2O |
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12.538 5.319 7.327 90 116.02 90 C2/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .33740 .5 .71451 .0231 .0192 .0290 .0213 0 .0090 0 |
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Co .5 0 .5 .0148 .0155 .0124 .0170 0 .0076 0 |
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P .35035 .5 .25574 .0153 .0132 .0145 .0162 0 .0045 0 |
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O1 .4207 .5 .1329 .0255 .0265 .0327 .0201 0 .0128 0 |
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O2 .5159 0 .2161 .0276 .0283 .0338 .0219 0 .0120 0 |
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O3 .36625 .2659 .3831 .0214 .0217 .0141 .0294 .0024 .0120 .0043 |
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H1 .238 .5 .110 .014 |
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H2 .481 -.136 .160 .03 |
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KMg(HP2O7)*2H2O |
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El Bali B, Tahiri A A, Lachkar M, Arriortua M I, Urtiaga M K |
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Acta Crystallographica E61 (2005) i275-i277 |
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Potassium magnesium hydrogendiphosphate dihydrate |
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15.5203 7.7786 6.4822 90 90 90 Pnma |
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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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K1 .96413 .25 -.12003 .02210 .0179 .0295 .0188 0 .00018 0 |
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Mg1 .69513 .25 .56069 .01128 .0101 .0105 .0132 0 .0008 0 |
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P .86405 .06195 .36157 .01036 .0097 .00918 .01219 .00038 .00041 -.00174 |
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O4 .77213 .06553 .43220 .0151 .0102 .0129 .0221 -.0003 .0041 -.0029 |
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O1 .88901 .25 .2744 .0143 .0175 .0105 .0149 0 .0051 0 |
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O5W .89127 -.25 .8112 .0198 .0257 .0179 .0160 0 .0046 0 |
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H5W .8945 -.344 .708 .045 |
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O6W .71889 -.25 .3220 .0183 .0209 .0138 .0204 0 .0027 0 |
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H6W .7365 -.147 .391 .045 |
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O2 .92483 .03029 .54646 .0168 .0146 .0222 .0136 .0035 -.0031 .0008 |
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H2 .977 -.016 .516 .5 .045 |
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O3 .88318 -.05737 .18544 .0156 .0146 .0149 .0173 .0007 .0005 -.0074 |
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