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Grischunite |
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Bianchi R, Pilati T, Mannucci G |
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American Mineralogist 72 (1987) 1225-1229 |
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Crystal structure of grischunite |
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Locality: the old manganese mine, Falotta, Graubunden, Switzerland |
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_database_code_amcsd 0001131 |
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12.855 13.487 12.047 90 90 90 Pcab |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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As1 .38647 .30184 .22290 .48 .00058 .00091 .00071 -.00011 -.00004 -.00025 |
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As2 .10259 .44276 .24941 .50 .00095 .00061 .00073 .00031 -.00029 -.00004 |
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As3 .27068 .12342 .46957 .60 .00095 .00057 .00132 -.00008 -.00071 -.00005 |
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Mn1 .14943 .20588 .22049 .72 .00080 .00089 .00167 .00002 .00005 .00002 |
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Mn2 .33363 .04294 .21900 .5 .93 .00129 .00127 .00171 .00002 -.00002 -.00002 |
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Fe2 .33363 .04294 .21900 .5 .93 .00129 .00127 .00171 .00002 -.00002 -.00002 |
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Mn3 .02378 .26978 .45401 .99 .00187 .00141 .00118 -.00015 -.00001 -.00003 |
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Ca .2626 .3725 .4908 .62 .00089 .00121 .00065 -.00009 -.00010 .00006 |
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Na 0 0 0 .730 1.89 .00014 .00033 .00040 .00007 -.00012 .00052 |
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Ca 0 0 0 .121 1.89 .00014 .00033 .00040 .00007 -.00012 .00052 |
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O1 .4999 .2697 .2827 .73 .00002 .00020 .00011 -.00003 -.00009 .00005 |
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O2 .4065 .3429 .0935 .97 .00017 .00020 .00007 .00006 .00006 -.00001 |
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O3 .3140 .1989 .2119 1.23 .00010 .00013 .00036 -.00015 -.00006 -.00003 |
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O4 .3297 .3864 .3055 .89 .00010 .00019 .00010 .00002 .00008 -.00011 |
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O5 .1704 .5489 .2539 1.29 .00030 .00006 .00025 -.00007 .00004 .00009 |
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O6 .1608 .3581 .1684 .70 .00015 .00007 .00011 .00006 .00002 -.00006 |
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O7 .0929 .4040 .3807 .76 .00020 .00007 .00007 -.00004 .00008 .00001 |
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O8 -.0114 .4684 .1873 1.4 .00015 .00030 .00019 .00020 -.00011 .00002 |
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O9 .1908 .2105 .4139 .90 .00014 .00008 .00021 .00011 .00002 -.00002 |
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O10 .3632 .1906 .5373 1.3 .00015 .00022 .00019 -.00026 -.00001 -.00011 |
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O11 .2020 .0433 .5480 1.4 .00022 .00005 .00039 -.00012 -.00025 .00020 |
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O12 .3414 .0493 .3857 2.2 .00040 .00030 .00030 .00048 -.00039 -.00042 |
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O13 -.0257 .1177 .4843 1.09 .00022 .00009 .00020 .00001 .00010 .00008 |
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H1 .031 .090 .555 |
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H2 -.008 .078 .424 |
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Thortveitite |
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Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G |
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American Mineralogist 73 (1988) 601-607 |
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A re-examination of thortveitite |
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Sample 1 from Iveland |
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_database_code_amcsd 0001160 |
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6.650 8.616 4.686 90 102.20 90 C2/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc 0 .30503 .5 .56 .0074 .0082 .0082 0 .0003 0 |
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Y 0 .30503 .5 .44 .0074 .0082 .0082 0 .0003 0 |
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Si .22108 0 -.08762 .98 .0079 .0086 .0056 0 -.0007 0 |
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Al .22108 0 -.08762 .02 .0079 .0086 .0056 0 -.0007 0 |
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O1 0 0 0 .0075 .0777 .0426 0 .0083 0 |
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O2 .38654 0 .22171 .0095 .0106 .0062 0 -.0016 0 |
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O3 .23655 .15499 -.28174 .0262 .0086 .0095 .0023 .0022 .0021 |
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Thortveitite |
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Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G |
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American Mineralogist 73 (1988) 601-607 |
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A re-examination of thortveitite |
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Sample 2 from Setesdalen |
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_database_code_amcsd 0001161 |
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6.587 8.547 4.695 90 102.65 90 C2/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc 0 .30670 .5 .69 .0087 .0088 .0109 0 .0007 0 |
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Y 0 .30670 .5 .31 .0087 .0088 .0109 0 .0007 0 |
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Si .22179 0 -.08941 .98 .0094 .0101 .0082 0 .0001 0 |
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Al .22179 0 -.08941 .02 .0094 .0101 .0082 0 .0001 0 |
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O1 0 0 0 .0116 .0706 .0416 0 .0117 0 |
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O2 .38887 0 .22133 .0114 .0113 .0086 0 .0000 0 |
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O3 .23544 .15622 -.28405 .0231 .0103 .0127 .0028 .0034 .0021 |
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Thortveitite |
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Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G |
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American Mineralogist 73 (1988) 601-607 |
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A re-examination of thortveitite |
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Sample 3 from Flat, Evje |
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_database_code_amcsd 0001162 |
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6.582 8.555 4.693 90 102.59 90 C2/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc 0 .30666 .5 .80 .0075 .0074 .0084 0 .0006 0 |
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Y 0 .30666 .5 .20 .0075 .0074 .0084 0 .0006 0 |
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Si .22221 0 -.08977 .98 .0087 .0085 .0063 0 -.0002 0 |
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Al .22211 0 -.08977 .02 .0087 .0085 .0063 0 -.0002 0 |
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O1 0 0 0 .0141 .0557 .0328 0 .0086 0 |
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O2 .38959 0 .22099 .0099 .0097 .0070 0 -.0012 0 |
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O3 .23522 .15615 -.28407 .0208 .0091 .0104 .0022 .0046 .0022 |
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| Download AMC data (View Text File)
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Thortveitite |
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Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G |
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American Mineralogist 73 (1988) 601-607 |
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A re-examination of thortveitite |
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Sample 4 from Malagasy Republic |
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_database_code_amcsd 0001163 |
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6.527 8.507 4.691 90 102.78 90 C2/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc 0 .30881 .5 .92 .0051 .0054 .0068 0 .0005 0 |
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Y 0 .30881 .5 .08 .0051 .0054 .0068 0 .0005 0 |
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Si .22319 0 -.09105 .98 .0051 .0063 .0048 0 .0003 0 |
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Al .22319 0 -.09105 .02 .0051 .0063 .0048 0 .0003 0 |
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O1 0 0 0 .0074 .0369 .0224 0 .0074 0 |
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O2 .39182 0 .22124 .0075 .0074 .0055 0 -.0009 0 |
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O3 .23532 .15709 -.28576 .0112 .0074 .0084 .0022 .0024 .0024 |
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Geigerite |
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Graeser S, Schwander H, Bianchi R, Pilati T, Gramaccioli C M |
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American Mineralogist 74 (1989) 676-684 |
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Geigerite, the Mn analogue of chudobaite: Its description and crystal structure |
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_database_code_amcsd 0001248 |
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7.944 10.691 6.770 80.97 84.20 81.85 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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As1 .36967 .36543 .40344 0.0085 0.0098 0.0076 -.0015 -.0004 -.0011 |
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As2 -.03902 .33350 -.07716 0.0072 0.0061 0.0073 -.0008 -.0007 -.0008 |
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Mn1 0 0 0 0.0150 0.0093 0.0176 -.0006 -.0021 -.0011 |
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Mn2 .08271 .59557 .59920 0.0106 0.0102 0.0094 -.0011 -.0007 -.0018 |
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Mn3 .36170 .43412 -.10853 0.0095 0.0117 0.0090 -.0018 -.0010 -.0014 |
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O1 .1860 .3051 .3571 0.009 0.017 0.016 -.003 -.003 -.002 |
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O2 .5037 .2372 .4864 0.013 0.012 0.019 .003 -.006 .001 |
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O3 .4383 .4425 .1821 0.013 0.016 0.008 -.006 .000 .002 |
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O4 .3152 .4618 .5776 0.012 0.013 0.009 -.001 -.002 -.003 |
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O5 -.1173 .1969 -.0900 0.012 0.007 0.021 -.004 -.003 -.001 |
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O6 -.0480 .4268 -.3016 0.015 0.010 0.007 -.004 -.004 .001 |
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O7 .1677 .3102 -.0190 0.008 0.012 0.013 -.002 -.004 .001 |
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O8 -.1525 .4094 .1035 0.011 0.012 0.011 .002 .001 -.003 |
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O9 .1579 .7851 .5152 0.015 0.020 0.020 -.004 -.002 .001 |
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O10 .5324 .2478 -.1198 0.014 0.019 0.021 .001 -.002 -.005 |
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O11 .0863 .0436 .2751 0.032 0.026 0.026 -.008 -.004 -.009 |
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O12 .2321 .0620 -.1616 0.024 0.020 0.061 -.006 .017 -.008 |
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O13 .5542 -.0647 -.2428 0.032 0.041 0.067 .004 -.012 -.033 |
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H1 .179 .310 .211 0.09 |
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H91 .270 .778 .543 0.07 |
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H92 .125 .805 .375 0.10 |
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H101 .527 .227 -.234 0.10 |
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H102 .636 .230 -.111 0.05 |
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H111 .032 .074 .371 0.05 |
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H112 .186 .056 .274 0.05 |
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H121 .333 .033 -.191 0.11 |
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H122 .241 .137 -.146 0.05 |
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H131 .528 -.104 -.320 0.07 |
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H132 .554 -.138 -.127 0.33 |
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LiGaSi2O6 |
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Bianchi R, Forni A, Camara F, Oberti R, Ohashi H |
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Physics and Chemistry of Minerals 34 (2007) 519-527 |
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Experimental multipole-refined and theoretical charge density study of |
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LiGaSi2O6 clinopyroxene at ambient conditions |
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_database_code_amcsd 0009097 |
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9.563 8.571 5.269 90 110.273 90 C2/c |
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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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Li 0 .26590 .25 .02073 .02381 .01633 0 .00741 0 |
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Ga 0 .90154 .25 .00521 .00576 .00458 0 .00151 0 |
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Si .29664 .09101 .26083 .00445 .00591 .00412 -.00084 .00143 -.00039 |
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O1 .11357 .08388 .14400 .00451 .00762 .00645 -.00049 .00152 .00005 |
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O2 .36573 .26183 .32382 .01068 .00674 .01304 -.00360 .00564 -.00198 |
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O3 .35701 -.00040 .04929 .00705 .01711 .00708 .00000 .00240 -.00628 |
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KClO4 |
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Marabello D, Bianchi R, Gervasio G, Cargnoni F |
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Acta Crystallographica A60 (2004) 494-501 |
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An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 |
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Locality: synthetic |
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Note: potassium perchlorate |
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T = 120 K |
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_database_code_amcsd 0009335 |
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8.7684 5.6237 7.2039 90 90 90 Pnma |
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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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K .31965 .25 .66139 .01024 .01461 .01239 0 .00033 0 |
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Cl .43049 .25 .18838 .00852 .00966 .00890 0 .00012 0 |
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O1 .3060 .25 .0571 .0127 .0241 .0207 0 -.0082 0 |
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O2 .5746 .25 .0939 .0152 .0180 .0125 0 -.0057 0 |
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O3 .41911 .0406 .3056 .0159 .0112 .0144 .0001 .0012 -.0036 |
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| Download AMC data (View Text File)
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