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Jagowerite |
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Meagher E P, Gibbons C S, Trotter J |
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American Mineralogist 59 (1974) 291-295 |
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The crystal structure of jagowerite: BaAl2P2O8(OH)2 |
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_database_code_amcsd 0000398 |
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6.049 6.964 4.971 116.51 86.06 112.59 P-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba 0 0 0 .0065 .0057 .0060 .00144 .00102 .00159 |
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Al .3670 .7484 .4527 .0018 .0028 .0038 .0014 .0004 .0011 |
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P .8033 .5917 .2715 .0016 .0022 .0026 .0012 .0005 .0006 |
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O1 .7450 .5331 -.0573 .0057 .0049 .0039 .0025 .0004 .0018 |
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O2 .7665 .3707 .2985 .0045 .0040 .0068 .0020 .0007 .0026 |
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O3 .0666 .7729 .3842 .0024 .0039 .0086 .0015 .0053 .0020 |
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O4 .6514 .7156 .4795 .0035 .0039 .0068 .0024 .0003 .0010 |
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OH .5280 .9419 .2389 .0050 .0033 .0041 .0015 .0004 .0010 |
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Vanadinite |
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Trotter J, Barnes W H |
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The Canadian Mineralogist 6 (1958) 161-173 |
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The structure of vanadinite |
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_database_code_amcsd 0005076 |
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10.331 10.331 7.343 90 90 120 P6_3/m |
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atom x y z Biso |
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Pb1 1/3 2/3 .0054 1.5 |
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Pb2 .2558 .0107 .25 1.5 |
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V .4046 .3787 .25 1.5 |
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Cl 0 0 0 1.5 |
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O1 .3309 .5005 .25 2.6 |
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O2 .6006 .4604 .25 2.6 |
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O3 .3812 .2873 .0463 2.6 |
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Sulphur |
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Rettig S J, Trotter J |
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Acta Crystallographica C43 (1987) 2260-2262 |
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Refinement of the structure of orthorhombic sulfur, alpha-S8 |
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Locality: synthetic |
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Sample: at T = 298 K |
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Note: alpha phase |
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_database_code_amcsd 0010056 |
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10.4646 12.8660 24.4860 90 90 90 *Fddd |
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.125 .125 .125 |
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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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S1 .85584 -.04733 -.04854 .045 .0608 .0396 .0333 .0032 .0052 .0080 |
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S2 .70733 -.02023 .00409 .045 .0441 .0486 .0414 .0099 -.0053 .0017 |
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S3 .78415 .03022 .07623 .046 .0580 .0370 .0426 .0010 .0041 -.0090 |
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S4 .78596 -.09232 .12947 .043 .0336 .0623 .0338 -.0018 .0061 .0029 |
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Sulphur |
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Rettig S J, Trotter J |
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Acta Crystallographica C43 (1987) 2260-2262 |
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Refinement of the structure of orthorhombic sulfur, alpha-S8 |
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Locality: synthetic |
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Sample: at T = 298 K |
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Note: alpha phase |
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Note: coordinate positions of atoms correspond to high-angle refinements |
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_database_code_amcsd 0010057 |
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10.4646 12.8660 24.4860 90 90 90 *Fddd |
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.125 .125 .125 |
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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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S1 .85585 -.04732 -.04860 .044 .0598 .0390 .0326 .0031 .0048 .0079 |
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S2 .70723 -.02031 .00406 .044 .0439 .0478 .0411 .0096 -.0051 .0015 |
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S3 .78402 .03022 .07618 .045 .0572 .0366 .0424 .0011 .0061 -.0091 |
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S4 .78595 -.09239 .12947 .043 .0332 .0618 .0331 -.0021 .0058 .0028 |
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Sulfur |
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Rettig S J, Trotter J |
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Acta Crystallographica C43 (1987) 2260-2262 |
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Refinement of the structure of orthorhombic sulfur, alpha-S8 |
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Locality: synthetic |
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Sample: at T = 298 K |
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Note: alpha phase |
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_database_code_amcsd 0010058 |
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10.4646 12.8660 24.4860 90 90 90 *Fddd |
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.125 .125 .125 |
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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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S1 .85584 -.04733 -.04854 .045 .0608 .0396 .0333 .0032 .0052 .0080 |
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S2 .70733 -.02023 .00409 .045 .0441 .0486 .0414 .0099 -.0053 .0017 |
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S3 .78415 .03022 .07623 .046 .0580 .0370 .0426 .0010 .0041 -.0090 |
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S4 .78596 -.09232 .12947 .043 .0336 .0623 .0338 -.0018 .0061 .0029 |
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Sulfur |
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Rettig S J, Trotter J |
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Acta Crystallographica C43 (1987) 2260-2262 |
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Refinement of the structure of orthorhombic sulfur, alpha-S8 |
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Locality: synthetic |
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Sample: at T = 298 K |
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Note: alpha phase |
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Note: coordinate positions of atoms correspond to high-angle refinements |
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_database_code_amcsd 0010059 |
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10.4646 12.8660 24.4860 90 90 90 *Fddd |
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.125 .125 .125 |
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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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S1 .85585 -.04732 -.04860 .044 .0598 .0390 .0326 .0031 .0048 .0079 |
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S2 .70723 -.02031 .00406 .044 .0439 .0478 .0411 .0096 -.0051 .0015 |
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S3 .78402 .03022 .07618 .045 .0572 .0366 .0424 .0011 .0061 -.0091 |
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S4 .78595 -.09239 .12947 .043 .0332 .0618 .0331 -.0021 .0058 .0028 |
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AsI3 |
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Trotter J |
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Zeitschrift fur Kristallographie 121 (1965) 81-86 |
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The crystal structure of arsenic triiodide, AsI3 |
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_database_code_amcsd 0010610 |
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7.208 7.208 21.436 90 90 120 R-3 |
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atom x y z Biso |
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As 0 0 .1985 4.5 |
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I .3485 .3333 .0822 4.8 |
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AsI3 |
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Trotter J |
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Zeitschrift fur Kristallographie 121 (1965) 81-86 |
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The crystal structure of arsenic triiodide, AsI3 |
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_database_code_amcsd 0010611 |
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8.269 8.269 8.269 51.683 51.683 51.685 R-3 |
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atom x y z Biso |
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As .1985 .1985 .1985 4.5 |
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I .4307 .0670 -.2511 4.8 |
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Carpathite |
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Fawcett J K, Trotter J |
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Proceedings of the Royal Society of London A289 (1966) 366-376 |
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The crystal and molecular structure of coronene |
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Locality: synthetic |
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_database_code_amcsd 0015361 |
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16.11 4.70 10.10 90 110.9 90 P2_1/a |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C1 -.1201 -.4079 .0381 .0611 .0683 .0481 -.0044 -.0186 .0071 |
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C2 -.1122 -.4788 .1782 .0799 .0731 .0593 -.0041 -.0262 .0068 |
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C3 -.0497 -.3600 .2913 .0685 .0829 .0662 .0059 -.0181 .0094 |
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C4 .0121 -.1607 .2786 .0568 .0720 .0539 -.0043 -.0186 .0067 |
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C5 .0799 -.0339 .3941 .0507 .0907 .0716 .0026 -.0166 .0067 |
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C6 .1364 .1555 .3761 .0524 .0922 .0709 -.0103 -.0212 .0050 |
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C7 .1339 .2444 .2410 .0540 .0731 .0546 -.0096 -.0158 .0063 |
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C8 .1909 .4490 .2167 .0651 .0845 .0616 -.0197 -.0217 .0022 |
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C9 .1843 .5286 .0847 .0818 .0733 .0629 -.0182 -.0204 .0035 |
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C10 -.0606 -.2029 .0183 .0512 .0585 .0452 -.0087 -.0157 .0067 |
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C11 .0057 -.0823 .1380 .0477 .0632 .0430 .0019 -.0162 .0064 |
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C12 .0666 .1210 .1206 .0467 .0625 .0428 -.0052 -.0158 .0069 |
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H2 -.1574 -.6338 .1946 5.3 |
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H3 -.0444 -.4214 .3940 5.3 |
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H5 .0827 -.0955 .4955 4.9 |
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H6 .1876 .2462 .4647 5.0 |
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H8 .2406 .5440 .3084 4.7 |
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H9 .2283 .6848 .0696 5.8 |
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|
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Karpatite |
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Fawcett J K, Trotter J |
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Proceedings of the Royal Society of London A289 (1966) 366-376 |
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The crystal and molecular structure of coronene |
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Locality: synthetic |
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_database_code_amcsd 0015362 |
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16.11 4.70 10.10 90 110.9 90 P2_1/a |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C1 -.1201 -.4079 .0381 .0611 .0683 .0481 -.0044 -.0186 .0071 |
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C2 -.1122 -.4788 .1782 .0799 .0731 .0593 -.0041 -.0262 .0068 |
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C3 -.0497 -.3600 .2913 .0685 .0829 .0662 .0059 -.0181 .0094 |
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C4 .0121 -.1607 .2786 .0568 .0720 .0539 -.0043 -.0186 .0067 |
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C5 .0799 -.0339 .3941 .0507 .0907 .0716 .0026 -.0166 .0067 |
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C6 .1364 .1555 .3761 .0524 .0922 .0709 -.0103 -.0212 .0050 |
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C7 .1339 .2444 .2410 .0540 .0731 .0546 -.0096 -.0158 .0063 |
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C8 .1909 .4490 .2167 .0651 .0845 .0616 -.0197 -.0217 .0022 |
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C9 .1843 .5286 .0847 .0818 .0733 .0629 -.0182 -.0204 .0035 |
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C10 -.0606 -.2029 .0183 .0512 .0585 .0452 -.0087 -.0157 .0067 |
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C11 .0057 -.0823 .1380 .0477 .0632 .0430 .0019 -.0162 .0064 |
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C12 .0666 .1210 .1206 .0467 .0625 .0428 -.0052 -.0158 .0069 |
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H2 -.1574 -.6338 .1946 5.3 |
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H3 -.0444 -.4214 .3940 5.3 |
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H5 .0827 -.0955 .4955 4.9 |
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H6 .1876 .2462 .4647 5.0 |
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H8 .2406 .5440 .3084 4.7 |
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H9 .2283 .6848 .0696 5.8 |
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|
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