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KTiOPO4 |
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Hansen N K, Protas J, Marnier G |
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Acta Crystallographica B47 (1991) 660-672 |
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The electron-density distribution in KTiOPO4 |
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_database_code_amcsd 0009854 |
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12.8209 6.4052 10.5932 90 90 90 Pna2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .37709 .77988 .31023 .02266 .01028 .02024 .00433 .00551 .00104 |
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K2 .10569 .70040 .06486 .01264 .02047 .02338 .00516 -.00016 -.000141 |
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Ti1 .37293 .50001 0 .00493 .00453 .00426 -.00013 -.00027 .00061 |
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Ti2 .24666 .26941 .25129 .00453 .00501 .00402 -.00027 .00051 -.00012 |
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P1 .49805 .33625 .25987 .00367 .00538 .00478 -.00004 -.00068 .00024 |
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P2 .18083 .50209 .51241 .00614 .00390 .00435 -.00027 .00033 -.00065 |
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O1 .48570 .48655 .14995 .00822 .00963 .00786 -.00150 -.00209 .00388 |
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O2 .50992 .46518 .38292 .00766 .01018 .00767 .00132 -.00268 -.00324 |
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O3 .40031 .19910 .27915 .00443 .00754 .00959 -.00117 .00027 .00105 |
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O4 .59353 .19344 .24046 .00442 .00866 .01094 .00140 .00010 -.00091 |
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O5 .11248 .31096 .54089 .00910 .00464 .00955 -.00134 .00208 .00003 |
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O6 .11145 .69164 .48694 .01054 .00473 .01123 .00134 -.00218 .00021 |
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O7 .25276 .53953 .62766 .00947 .00891 .00707 .00203 -.00270 -.00336 |
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O8 .25294 .46089 .39915 .01007 .00959 .00675 -.00263 .00339 -.00331 |
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OT1 .27529 .46681 .14324 .00755 .00789 .00688 .00039 .00207 .00228 |
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OT2 .27623 .54109 -.11024 .00825 .00824 .00747 -.00067 .00292 .00170 |
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