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Bohuslavite |
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Mauro D, Biagioni C |
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Minerals 13 (2023) 286 |
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New crystal-structure data on bohuslavite, Fe3+4(PO4)3(SO4)(OH)(H2O)10*nH2O |
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Locality: Buca della Vena mine, Italy |
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_database_code_amcsd 0021210 |
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13.3722 13.3488 21.585 92.345 90.153 120.34 P1 |
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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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Fe11 -.8693 -.8828 .3645 .0368 .0067 .0068 .096 .0029 .0030 .0065 |
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Fe21 -.6489 -.6794 .1860 .0369 .0081 .0064 .095 .0022 .0052 .0096 |
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Fe31 .1193 -.1375 .1904 .0376 .0060 .0080 .0993 .0034 .0035 .0081 |
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Fe41 -.3145 -.2271 .3283 .0376 .0060 .0080 .0993 .0034 .0035 .0081 |
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Fe51 -.1114 -.9145 .1867 .0379 .0035 .0120 .091 -.0019 .0020 .0108 |
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Fe61 -.5418 -.9986 .3302 .0374 .0127 .0082 .094 .0071 .0020 .0029 |
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Fe71 -.7673 -.4598 .3278 .0376 .0060 .0080 .0993 .0034 .0035 .0081 |
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Fe81 -.5514 -.2373 .1518 .0368 .0133 .0094 .087 .0046 .0028 .0072 |
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P11 -.8773 -.7151 .2559 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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P21 -.3597 -.0454 .2556 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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P31 -.6951 -.8984 .2646 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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P41 -.7305 -.2362 .2574 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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P51 -.0568 -.0834 .2655 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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P61 -.5422 -.4134 .2496 .0361 .0030 .0064 .0975 .0011 .0036 .0073 |
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S11 -.4725 -.0266 .0548 .062 .042 .043 .100 .019 .004 .012 |
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S21 -.6427 -.7314 .4599 .063 .041 .031 .114 .014 -.007 .004 |
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Fe12 -.8075 -.8887 .8659 .0780 .114 .068 .061 .053 .008 .008 |
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Fe22 -.5919 -.6669 .6894 .0803 .118 .061 .058 .042 .012 .008 |
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Fe32 -.8213 -.1291 .6868 .0813 .117 .065 .061 .046 .002 .003 |
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Fe42 -.2530 -.2148 .8312 .0778 .109 .071 .062 .053 .007 .005 |
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Fe52 -.0480 -.9008 .6890 .0773 .102 .064 .059 .037 .004 .007 |
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Fe62 -.4915 -.2420 .6528 .0765 .104 .060 .058 .036 .004 .005 |
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Fe72 -.7099 -.4494 .8317 .0771 .097 .065 .068 .039 .008 .007 |
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Fe82 -.4814 -.9917 .8274 .0827 .127 .075 .055 .058 .002 .000 |
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P12 -.6710 -.2318 .7526 .078 .120 .061 .060 .051 .006 .009 |
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P22 -.3012 -.0421 .7511 .081 .125 .064 .058 .050 .000 .003 |
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P32 -.9996 -.0799 .7624 .078 .107 .064 .062 .042 .000 .004 |
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P42 -.4838 -.4105 .7617 .081 .125 .067 .065 .058 .011 .010 |
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P52 -.6313 -.8935 .7610 .073 .097 .053 .066 .035 .007 .005 |
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P62 -.8201 -.7131 .7679 .081 .121 .057 .059 .041 .003 .010 |
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S12 -.7174 -.3929 .5550 .070 .058 .049 .101 .026 -.003 .000 |
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S22 -.8875 -.1026 .9646 .072 .069 .062 .090 .037 .007 .016 |
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O1 -.735 -.545 .3969 .056 |
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O2 -.7558 -.9122 .3254 .039 |
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O3 -.0090 -.0174 .3272 .045 |
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O4 -.990 -.865 .4184 .056 |
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O5 -.8621 -.7650 .3147 .046 |
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O6 -.739 -.750 .4180 .064 |
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O7 -.874 -.995 .4339 .064 |
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O8 -.8123 -.7262 .1989 .040 |
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O9 -.6318 -.7708 .2494 .039 |
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O10 -.5779 -.5418 .2429 .040 |
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O11 -.719 -.814 .1209 .064 |
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O12 -.493 -.641 .1498 .066 |
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O13 -.660 -.589 .1120 .073 |
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O14 .0008 -.1536 .2460 .047 |
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O15 -.8184 -.1979 .2510 .042 |
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O16 -.1847 -.1710 .2727 .035 |
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O17 -.7824 -.9698 .2114 .047 |
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O18 .004 -.305 .1558 .076 |
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O19 -.3680 -.1193 .3102 .045 |
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O20 -.206 -.113 .3993 .071 |
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O21 -.438 -.279 .3931 .051 |
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O22 .229 -.130 .1240 .060 |
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O23 -.958 -2.087 .1237 .055 |
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O24 -.4150 -.3503 .2662 .035 |
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O25 -.265 -.343 .3595 .064 |
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O26 -.0070 -.7779 .2362 .041 |
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O27 -.2333 -.9583 .2448 .038 |
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O28 -.215 -.048 .1264 .059 |
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O29 -.990 -.875 .1185 .066 |
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O30 -.6461 -.1612 .3111 .043 |
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O31 -.4208 -.9780 .2748 .027 |
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O32 -.8370 -.5875 .2690 .036 |
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O33 -.6087 -.3933 .3005 .048 |
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O34 -.926 -.503 .3640 .074 |
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O35 -.696 -.327 .3959 .074 |
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O36 -.6658 -.223 .1976 .047 |
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O37 -.4177 -.1224 .1979 .044 |
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O38 -.682 -.357 .0910 .059 |
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O39 -.5474 -.1132 .0983 .052 |
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O40 -.0399 -.0025 .2146 .042 |
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O41 -.166 -.818 .1377 .058 |
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O42 -.6027 -.9330 .2756 .040 |
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O43 -.427 -.828 .3699 .054 |
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O44 -.484 -2.062 .3989 .051 |
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O45 -.659 -2.010 .3952 .075 |
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O46 -.7960 -.3627 .2765 .038 |
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O47 -.447 -.253 .0892 .062 |
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O48 -.569 -.374 .1893 .054 |
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O49 -.536 -.990 .0132 .107 |
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O50 -.416 -.076 .0154 .079 |
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O51 -.381 -.921 .0904 .091 |
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O52 -.692 -.8380 .4969 .066 |
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O53 -.548 -.726 .4220 .078 |
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O54 -.601 -.625 .4999 .086 |
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O55 -.755 -.188 .7467 .069 |
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O56 -.702 -.914 .8191 .095 |
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O57 -.567 -.766 .7439 .086 |
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O58 -.953 -.001 .8212 .092 |
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O59 -.809 -.006 .9253 .077 |
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O60 -.916 -.881 .9349 .083 |
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O61 -.666 -.772 .9256 .081 |
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O62 -.523 -.537 .7469 .082 |
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O63 -.436 -.600 .649 .135 |
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O64 -.756 -.727 .7124 .092 |
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O65 -.589 -.566 .6238 .113 |
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O66 -.660 -.803 .6255 .085 |
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O67 -.931 -.140 .744 .137 |
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O68 -.716 -.966 .7086 .080 |
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O69 -.883 -.068 .6212 .098 |
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O70 -.912 -.282 .6378 .109 |
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O71 -.702 -.116 .6197 .096 |
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O72 -.354 -.351 .7839 .093 |
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O73 -.787 -.587 .7769 .079 |
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O74 -.196 -.309 .877 .121 |
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O75 -.325 -.129 .8022 .085 |
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O76 -.134 -.071 .8900 .094 |
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O77 -.376 -.256 .9014 .081 |
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O78 -.170 -.969 .7443 .084 |
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O79 -.946 -.786 .7464 .096 |
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O80 -.162 -.010 .6214 .080 |
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O81 -.997 -.011 .7069 .093 |
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O82 -.918 -.837 .6205 .086 |
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O83 -.076 -.773 .6508 .089 |
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O84 -.364 -.115 .6918 .078 |
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O85 -.512 -.358 .7075 .091 |
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O86 -.589 -.199 .6978 .124 |
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O87 -.390 -.276 .5968 .087 |
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O88 -.482 -.142 .5837 .092 |
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O89 -.618 -.371 .5950 .067 |
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O90 -.556 -.400 .8117 .092 |
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O91 -.126 -.167 .7758 .076 |
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O92 -.731 -.355 .7745 .080 |
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O93 -.719 -.551 .9008 .088 |
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O94 -.632 -.303 .8938 .080 |
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O95 -.885 -.493 .8627 .094 |
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O96 -.544 -.931 .7745 .065 |
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O97 -.594 -.150 .8065 .086 |
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O98 -.356 -.972 .7737 .079 |
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O99 -.415 -.044 .8925 .104 |
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O100 -.387 -.827 .8685 .112 |
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O101 -.603 -.019 .8950 .086 |
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O102 -.796 -.760 .8269 .081 |
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O103 -.743 -.495 .5147 .078 |
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O104 -.686 -.301 .5113 .094 |
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O105 -.825 -.412 .5853 .094 |
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O106 -.812 -.127 .0020 .079 |
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O107 -.966 -.205 .9251 .096 |
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O108 -.946 -.057 .0049 .103 |
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OW1 -.588 -.826 .0283 .090 |
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OW2 -.781 -.314 -.0069 .094 |
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OW3 -.177 -.961 .9853 .127 |
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OW4 -.921 -.719 .5294 .102 |
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OW5 .0689 -.6386 .0233 .053 |
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OW6 -.936 -.483 .164 .160 |
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OW7 -.319 -.752 .981 .25 |
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OW8 -.891 -.299 .839 .20 |
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OW9 -.781 -2.172 .4792 .107 |
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OW10 -.009 -.338 .334 .152 |
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OW12 -.142 -.395 .764 .22 |
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OW13 -.252 -.381 .1904 .115 |
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OW14 -.114 -.774 .3632 .107 |
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OW15 -.421 -.800 .1883 .090 |
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OW16 -.432 -.402 .4914 .087 |
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OW17 -.433 -.575 .3314 .069 |
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OW18 -.346 -.584 .538 .23 |
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OW1A -.0897 -2.2838 .5006 .72 .029 |
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OW1B -.202 -2.355 .478 .28 .029 |
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OW3A -.258 -.881 .5066 .80 .050 |
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OW3B -.162 -.793 .538 .20 .050 |
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OW2A -.399 -.474 .0089 .61 .048 |
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OW2B -.424 -.582 .036 .39 .048 |
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