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Macedonite |
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Glazer A M, Mabud S A |
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Acta Crystallographica B34 (1978) 1065-1070 |
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Powder profile refinement of lead zirconate titanate at several temperatures. |
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II. Pure PbTiO3 |
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Locality: synthetic |
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Sample: T = -183 C |
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_database_code_amcsd 0009629 |
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3.895 3.895 4.171 90 90 90 P4mm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pb 0 0 0 .378 .001154 .001154 .003736 0 0 0 |
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Ti .5 .5 .54 .284 .003131 .003131 -.001150 0 0 0 |
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O1 .5 .5 .118 .670 .006262 .006262 .023423 0 0 0 |
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O2 .5 0 .621 .498 .015820 .008404 .016382 0 0 0 |
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Macedonite |
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Glazer A M, Mabud S A |
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Acta Crystallographica B34 (1978) 1065-1070 |
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Powder profile refinement of lead zirconate titanate at several temperatures. |
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II. Pure PbTiO3 |
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Locality: synthetic |
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Sample; T = -115 C |
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_database_code_amcsd 0009630 |
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3.899 3.899 4.167 90 90 90 P4mm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pb 0 0 0 .757 .012334 .012334 .011662 0 0 0 |
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Ti .5 .5 .541 .364 .001480 .001480 .010078 0 0 0 |
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O1 .5 .5 .1148 .713 .013649 .013649 .016269 0 0 0 |
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O2 .5 0 .6208 .862 .011018 .004933 .018861 0 0 0 |
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Macedonite |
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Glazer A M, Mabud S A |
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Acta Crystallographica B34 (1978) 1065-1070 |
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Powder profile refinement of lead zirconate titanate at several temperatures. |
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II. Pure PbTiO3 |
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Locality: synthetic |
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Sample: T = 25 C |
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_database_code_amcsd 0009631 |
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3.905 3.905 4.156 90 90 90 P4mm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pb 0 0 0 .706 .009017 .008853 .012448 0 0 0 |
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Ti .5 .5 .539 .060 -.002131 -.002131 .010277 0 0 0 |
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O1 .5 .5 .114 .351 .012952 .012952 .005934 0 0 0 |
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O2 .5 0 .617 .477 .010165 -.005410 .013316 0 0 0 |
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Macedonite |
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Glazer A M, Mabud S A |
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Acta Crystallographica B34 (1978) 1065-1070 |
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Powder profile refinement of lead zirconate titanate at several temperatures. |
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II. Pure PbTiO3 |
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Locality: synthetic |
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Sample: T = 550 C |
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_database_code_amcsd 0009632 |
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3.97 3.97 3.97 90 90 90 P4/mmm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pb 0 0 0 2.711 .042986 .042986 .042986 0 0 0 |
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Ti .5 .5 .5 .694 .011341 .011341 .011341 0 0 0 |
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O1 .5 .5 0 1.549 .013974 .013974 .047459 0 0 0 |
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O2 .5 0 .5 1.549 .013974 .047459 .013974 0 0 0 |
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Retgersite |
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Stadnicka K, Glazer A M, Koralewski M |
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Acta Crystallographica B43 (1987) 319-325 |
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Structure, absolute configuration and optical activity of alpha-nickel sulfate hexahydrate |
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Locality: synthetic |
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Note: y(O3) corrected to match reported bond lengths |
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_database_code_amcsd 0009810 |
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6.783 6.783 18.2880 90 90 90 P4_12_12 |
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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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Ni .21060 .21060 0 .0142 .0142 .0135 -.0015 .0005 -.0005 |
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S .70943 .70943 0 .0147 .0147 .0203 -.0006 .0014 -.0014 |
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O4 .6209 .6203 .0658 .0478 .0221 .0242 -.0091 .0108 .0002 |
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O5 .9237 .6731 .0003 .0170 .0248 .0418 .0058 -.0045 -.0074 |
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O1 .1727 -.0470 .0528 .0335 .0245 .0284 -.0128 -.0125 .0123 |
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O2 .4705 .2449 .0561 .0165 .0193 .0287 -.0005 -.0040 -.0032 |
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O3 .0658 .3559 .0850 .0219 .0212 .0188 .0042 .0013 .0001 |
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H11 .1097 -.1333 .0394 .0487 |
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H12 .2215 -.0746 .0867 .0506 |
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H21 .5702 .1559 .0507 .0504 |
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H22 .5371 .3532 .0601 .0491 |
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H31 -.0051 .4453 .0744 .0516 |
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H32 -.0101 .2941 .1149 .0502 |
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KTiOPO4 |
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Thomas P A, Glazer A M, Watts B E |
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Acta Crystallographica B46 (1990) 333-343 |
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Crystal structure and nonlinear optical properties of KSnOPO4 |
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and their comparison with KTiOPO4 |
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Note: KTP structure |
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_database_code_amcsd 0009839 |
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12.819 6.399 10.584 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 .37807 .7806 .6880 .0246 .0122 .0239 .0040 -.0059 -.0016 |
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K2 .10526 .6990 .9332 .0142 .0212 .0282 .0051 .0000 .0048 |
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Ti1 .37290 .5001 .00040 .0075 .0061 .0067 -.0002 .0000 -.0009 |
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Ti2 .24658 .2695 .74836 .0072 .0064 .0062 .0000 -.0005 .0002 |
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P1 .49808 .3363 .7397 .0061 .0067 .0077 -.0003 .0005 -.0005 |
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P2 .18079 .5020 .4872 .0085 .0054 .0071 -.0001 -.0010 .0005 |
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OT1 .2248 .9653 .3561 .008 .008 .011 -.002 .0026 -.0016 |
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OT2 .2232 .0413 .6097 .009 .011 .011 .000 -.0036 -.0018 |
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O1 .4859 .4867 .8497 .009 .012 .012 -.004 .002 -.0037 |
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O2 .5103 .4657 .6170 .010 .012 .011 .001 .001 .003 |
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O3 .4004 .1986 .7208 .010 .007 .013 -.0004 -.0002 .000 |
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O4 .5934 .1930 .7589 .007 .010 .012 .0003 -.001 .001 |
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O5 .1126 .3106 .4585 .011 .006 .012 -.002 -.001 -.0014 |
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O6 .1113 .6918 .5117 .012 .008 .014 .001 .002 .001 |
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O7 .2525 .5402 .3718 .010 .009 .010 .001 .0028 .0025 |
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O8 .2528 .4619 .6008 .012 .012 .009 -.004 -.003 .0035 |
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KSnOPO4 |
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Thomas P A, Glazer A M, Watts B E |
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Acta Crystallographica B46 (1990) 333-343 |
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Crystal structure and nonlinear optical properties of KSnOPO4 |
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and their comparison with KTiOPO4 |
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Note: KTP structure |
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_database_code_amcsd 0009840 |
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13.145 6.526 10.738 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 .3753 .7771 .6983 .0171 .0089 .0243 .0050 -.0038 -.0003 |
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K2 .1089 .6930 .9393 .0126 .0210 .0307 .0063 .0001 .0001 |
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Sn1 .3729 .4976 .0002 .0028 .0019 .0036 .0003 -.0003 -.0006 |
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Sn2 .2487 .2544 .7496 .0025 .0033 .0038 -.0004 -.0006 -.0003 |
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P1 .5012 .3411 .7520 .0033 .0049 .0057 .0004 .0012 -.003 |
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P2 .1758 .5017 .4970 .0038 .0030 .0062 -.0014 -.004 .0005 |
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OS1 .2285 .9827 .3644 .009 .007 .011 .000 .0048 -.002 |
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OS2 .7347 .4659 .6266 .009 .007 .011 .000 -.0048 .002 |
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O1 .4878 .4883 .8656 .009 .009 .010 -.004 .0037 -.0029 |
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O2 .9856 .9782 .1371 .009 .009 .010 -.004 -.0037 .0029 |
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O3 .4083 .2051 .7293 .002 .010 .014 .001 -.0022 -.003 |
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O4 .9086 .7030 .2734 .002 .010 .014 .001 .0022 .003 |
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O5 .1062 .3160 .4761 .011 .007 .008 .000 -.0031 -.001 |
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O6 .6074 .8137 .5233 .011 .007 .008 .000 .0031 .001 |
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O7 .2450 .5318 .3843 .010 .012 .012 .002 .0033 .006 |
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O8 .7485 .0282 .6085 .010 .012 .012 .002 -.0033 -.006 |
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|
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Lecontite |
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Arzt S, Glazer A M |
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Acta Crystallographica B50 (1994) 425-431 |
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The optical activity and absolute optical chirality of NaNH4SO4*2H2O |
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Locality: synthetic |
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_database_code_amcsd 0009882 |
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6.253 8.228 12.856 90 90 90 P2_12_12_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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N .3696 .1729 .8553 .038 .040 .044 .031 .002 -.002 -.003 |
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H5 .85 .38 .189 .10 |
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H6 .78 .329 .101 .10 |
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H7 .94 .24 .136 .10 |
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H8 .75 .26 .171 .10 |
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Na .9112 .2652 .4848 .028 .0229 .031 .0290 .0025 .0020 -.0003 |
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S .3729 .0841 .1283 .0237 .0297 .0199 .0215 .0008 .0007 -.0031 |
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O1 .1884 .0674 .1990 .043 .042 .050 .037 -.005 .014 -.005 |
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O2 .5732 .0652 .1882 .046 .041 .051 .038 .006 -.016 -.018 |
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O3 .3674 .2453 .0805 .049 .081 .021 .042 .000 .000 .001 |
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O4 .1399 .0402 .5468 .030 .035 .026 .031 -.001 .009 .012 |
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O5 .6896 .2118 .6352 .034 .038 .035 .028 .003 -.003 -.004 |
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O6 .6590 .0791 .4040 .035 .055 .024 .031 -.002 -.010 .001 |
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H1 .789 .889 .160 .045 |
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H2 .85 .729 .172 .045 |
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H3 .392 .600 .142 .045 |
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H4 .38 .486 .080 .045 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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