American Mineralogist Crystal Structure Database

14 matching records for this search.

Azurite
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Belokoneva E L, Gubina Y K, Forsyth J B
 
Physics and Chemistry of Minerals 28 (2001) 498-507
The charge density distribution and antiferromagnetic properties of
azurite Cu3[CO3]2(OH)2
Note: O1 x-coordinate altered
_database_code_amcsd 0008598
5.011 5.850 10.353 90 92.41 90 P2_1/c
atom      x     y     z Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Cu1       0     0     0      .01101 .00793 .00875 -.00154  .00066  .00088
Cu2  -.2503 .9985 .4166      .00911 .00983 .00814  .00067 -.00128 -.00121
C      .329  .300  .318       .0116  .0102  .0079   .0021  -.0002   .0006
O1    .0728  .811  .445       .0118  .0098 .01021   .0004   .0003  -.0012
O2     .104  .399  .331       .0152  .0175 .01052   .0073   .0002  -.0009
O3     .450  .208  .417       .0151  .0174 .00888   .0062   .0000   .0028
O4     .431  .296  .207       .0144  .0173 .00857   .0043   .0019   .0030
H      .180  .801  .369 .032
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Dioptase
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Belokoneva E L, Gubina Y K, Forsyth J B, Brown P J
 
Physics and Chemistry of Minerals 29 (2002) 430-438
The charge-density distribution, its multipole refinement and the
antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
_database_code_amcsd 0008642
8.819 8.819 8.819 111.7 111.7 111.7 R-3
atom      x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .05885 .46983 -.33953      .00936 .00403 .00383 .00327 .00272 .00212
Si   .08274 .21666 -.17614      .00306 .00380 .00417  .0015  .0014  .0018
O1    .0263 -.0119  -.2636       .0064  .0047  .0099  .0036  .0037  .0038
O2   -.0458  .2162  -.3635       .0059  .0066  .0062  .0032  .0025  .0045
O3    .3225  .3744  -.0534       .0049  .0052  .0117  .0031  .0046  .0041
O4    .6187  .7197   .3966       .0170  .0184  .0156  .0090  .0081  .0072
H1    .5278  .7079   .4344  .06
H2    .7546  .8019   .5168  .04
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Datolite
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Ivanov Y V, Belokoneva E L
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=63&spage=49
Acta Crystallographica B63 (2007) 49-55
Multipole refinement and electron density analysis in natural borosilicate
datolite using X-ray diffraction data
Locality: datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains
_database_code_amcsd 0009947
9.646 7.620 4.839 90 90.14 90 P2_1/a
atom       x       y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Ca   .336100 .106130 .99161 .00639 .00589 .00680 .00647 -.00007  .00041 -.00047
B     .34077  .41057 .56786  .0054 .00482 .00566 .00583 -.00014  .00031 -.00006
Si   .084380  .26617 .46891 .00425 .00371 .00411 .00492 -.00028  .00006  .00032
O1    .03739  .40109 .24048  .0074 .00735 .00702 .00792 -.00029 -.00136  .00287
O2    .45730  .30115 .67017  .0063 .00488 .00751 .00637  .00201  .00101  .00095
O3    .21047  .33474 .67514  .0063 .00451 .00832 .00601 -.00182 -.00005  .00027
O4    .14598  .08787 .31499  .0070 .00888 .00427 .00798  .00083  .00233  .00022
O5    .33680  .41344 .25851  .0073 .00700 .00978 .00509 -.00055  .00020  .00063
H       .584    .552   .829   .036
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Manganaxinite
Download hom/manganaxinite.pdf
Belokoneva E L, Pletnev P A, Spiridonov E M
 
Crystallography Reports 42 (1997) 934-937
Crystal structure of low-manganese tinzenite (severginite)
Note: O2 position not included in the paper, so we deduced it from the reported bondlengths
Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia
_database_code_amcsd 0012353
7.162 9.207 8.972 91.84 98.16 77.34 P-1
atom      x      y      z  occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1  .74636 .34794 .39465 .825 .003654 .001580 .002092 -.000040 -.000366  .000219
Mn1  .74636 .34794 .39465 .175 .003654 .001580 .002092 -.000040 -.000366  .000219
Ca2  .18273 .10074 .08367 .825 .003863 .002076 .001997 -.000764 -.000895  .000470
Mn2  .18273 .10074 .08367 .175 .003863 .002076 .001997 -.000764 -.000895  .000470
Mn   .76769 .59176 .11298  .85 .002401 .002974 .002219 -.000603  .000163  .000564
Mg   .76769 .59176 .11298   .1 .002401 .002974 .002219 -.000603  .000163  .000564
Fe1  .05266 .80046 .25434  .12 .002923 .002045 .001870 -.000080  .000122 -.000251
Al1  .05266 .80046 .25434  .88 .002923 .002045 .001870 -.000080  .000122 -.000251
Al2  .35180 .93610 .42095  .92 .002662 .001797 .001743 -.000201  .000041 -.000313
Fe2  .35180 .93610 .42095  .08 .002662 .001797 .001743 -.000201  .000041 -.000313
Si1  .21046 .45001 .23341      .001722 .000929 .001014 -.000161 -.000122 -.000063
Si2  .21906 .27451 .52291      .001201 .000867 .000919 -.000121  .000000 -.000094
Si3  .69890 .25686 .01140      .001827 .001146 .000824  .000000  .000203  .000063
Si4  .64166 .01895 .23042      .001253 .001208 .000856 -.000161  .000122 -.000125
B     .4621 .63453 .28681      .001879 .001208 .001204 -.000161  .000285  .000000
O1    .0528  .6028  .1908      .002401 .001053 .002060  .000080 -.000203  .000000
O2    .2317  .3398  .0940      .004593 .001859 .001807 -.000563  .000447 -.000721
O3    .4190  .4870 .31161      .002192 .001084 .002472 -.000523 -.000244  .000188
O4    .1363  .3714  .3690      .003288 .003470 .002029 -.001166 -.000285  .001441
O5    .0215  .2424  .5638      .001722 .002416 .001363 -.000523  .000244  .000000
O6    .3260  .3801  .6449      .001670 .001363 .001997 -.000442 -.000122 -.000345
O7    .3808  .1273  .4960      .001775 .001115 .001775  .000080  .000000 -.000439
O8    .5345  .3434  .8772      .002610 .001952 .001014  .000161  .000244  .000125
O9    .8761  .1557  .9333      .002140 .001549 .001300  .000000  .000488  .000063
O10   .7680  .3685  .1382      .004071 .002262 .001775 -.000724  .000000 -.000721
O11   .6047 .13452  .0873      .003967 .002478 .001775 -.000925  .000244  .001097
O12   .4362  .9818  .2436      .001775 .002324 .001363 -.000483  .000122 -.000219
O13   .7211  .0996  .3847      .002610 .001921 .001014 -.000684  .000163 -.000313
O14   .7936  .8735  .1779      .001983 .001983 .001712  .000362  .000122 -.000470
O15   .3255  .7463  .3544      .001670 .001239 .001458 -.000040  .000244 -.000439
OH16  .0960  .9956  .3225      .001931 .001394 .001648  .000000  .000081 -.000219
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Axinite-(Mn)
Download hom/axinitemn.pdf
Belokoneva E L, Pletnev P A, Spiridonov E M
 
Crystallography Reports 42 (1997) 934-937
Crystal structure of low-manganese tinzenite (severginite)
Note: O2 position not included in the paper, so we deduced it from the reported bondlengths
Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia
_database_code_amcsd 0012354
7.162 9.207 8.972 91.84 98.16 77.34 P-1
atom      x      y      z  occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1  .74636 .34794 .39465 .825 .003654 .001580 .002092 -.000040 -.000366  .000219
Mn1  .74636 .34794 .39465 .175 .003654 .001580 .002092 -.000040 -.000366  .000219
Ca2  .18273 .10074 .08367 .825 .003863 .002076 .001997 -.000764 -.000895  .000470
Mn2  .18273 .10074 .08367 .175 .003863 .002076 .001997 -.000764 -.000895  .000470
Mn   .76769 .59176 .11298  .85 .002401 .002974 .002219 -.000603  .000163  .000564
Mg   .76769 .59176 .11298   .1 .002401 .002974 .002219 -.000603  .000163  .000564
Fe1  .05266 .80046 .25434  .12 .002923 .002045 .001870 -.000080  .000122 -.000251
Al1  .05266 .80046 .25434  .88 .002923 .002045 .001870 -.000080  .000122 -.000251
Al2  .35180 .93610 .42095  .92 .002662 .001797 .001743 -.000201  .000041 -.000313
Fe2  .35180 .93610 .42095  .08 .002662 .001797 .001743 -.000201  .000041 -.000313
Si1  .21046 .45001 .23341      .001722 .000929 .001014 -.000161 -.000122 -.000063
Si2  .21906 .27451 .52291      .001201 .000867 .000919 -.000121  .000000 -.000094
Si3  .69890 .25686 .01140      .001827 .001146 .000824  .000000  .000203  .000063
Si4  .64166 .01895 .23042      .001253 .001208 .000856 -.000161  .000122 -.000125
B     .4621 .63453 .28681      .001879 .001208 .001204 -.000161  .000285  .000000
O1    .0528  .6028  .1908      .002401 .001053 .002060  .000080 -.000203  .000000
O2    .2317  .3398  .0940      .004593 .001859 .001807 -.000563  .000447 -.000721
O3    .4190  .4870 .31161      .002192 .001084 .002472 -.000523 -.000244  .000188
O4    .1363  .3714  .3690      .003288 .003470 .002029 -.001166 -.000285  .001441
O5    .0215  .2424  .5638      .001722 .002416 .001363 -.000523  .000244  .000000
O6    .3260  .3801  .6449      .001670 .001363 .001997 -.000442 -.000122 -.000345
O7    .3808  .1273  .4960      .001775 .001115 .001775  .000080  .000000 -.000439
O8    .5345  .3434  .8772      .002610 .001952 .001014  .000161  .000244  .000125
O9    .8761  .1557  .9333      .002140 .001549 .001300  .000000  .000488  .000063
O10   .7680  .3685  .1382      .004071 .002262 .001775 -.000724  .000000 -.000721
O11   .6047 .13452  .0873      .003967 .002478 .001775 -.000925  .000244  .001097
O12   .4362  .9818  .2436      .001775 .002324 .001363 -.000483  .000122 -.000219
O13   .7211  .0996  .3847      .002610 .001921 .001014 -.000684  .000163 -.000313
O14   .7936  .8735  .1779      .001983 .001983 .001712  .000362  .000122 -.000470
O15   .3255  .7463  .3544      .001670 .001239 .001458 -.000040  .000244 -.000439
OH16  .0960  .9956  .3225      .001931 .001394 .001648  .000000  .000081 -.000219
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Tinzenite
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Belokoneva E L, Goryunova A N, Pletnev P A, Spiridonov E M
 
Crystallography Reports 46 (2001) 30-32
Crystal structure of high-manganese tinzenite from the Falotta deposit
in Switzerland
Locality: Falotta deposit, Switzerland
_database_code_amcsd 0012369
7.154 9.126 8.949 91.88 98.80 77.05 P-1
atom       x      y      z  occ Biso
Ca1   .74863 .34796 .39567 .925  .79
Mn1   .74863 .34796 .39567 .075  .79
Ca2   .18243 .09821 .08194 .495 .765
Mn2   .18243 .09821 .08194 .505 .765
Mn    .76444 .59653 .10811  .88 .761
Mg    .76444 .59653 .10811  .03 .761
Fe2+  .76444 .59653 .10811  .09 .761
Al1    .0505 .80208 .25116  .90  .51
Fe3+1  .0505 .80208 .25116  .10  .51
Al2    .3501 .93754 .41979  .98  .50
Fe3+2  .3501 .93754 .41979  .02  .50
Si1    .2106 .44713 .23749       .48
Si2    .2196 .27535 .52642       .42
Si3    .7066 .25565 .01412       .49
Si4    .6376 .02065 .22794       .46
B      .4594  .6334  .2853       .46
O1     .0589  .6029  .1860       .63
O2     .2296  .3288  .1040       .94
O3     .4203  .4841  .3130       .67
O4     .1320  .3796  .3768       .89
O5     .0240  .2408  .5669       .66
O6     .3287  .3790  .6495       .58
O7     .3815  .1279  .4968       .57
O8     .5450  .3455  .8789       .60
O9     .8845  .1498  .9394       .68
O10    .7752  .3674  .1410       .84
O11    .6038  .1382  .0877       .94
O12    .4302  .9849  .2394       .73
O13    .7202  .0981  .3841       .59
O14    .7883  .8733  .1729       .71
O15    .3235  .7468  .3533       .55
OH16   .0936  .9985  .3205       .63
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Abellaite
 
Belokoneva E L, Al'-Ama A G, Dimitrova O V, Kurazhkovskaya V S, Stefanovich S Y
 
Crystallography Reports 47 (2002) 217-222
Synthesis and crystal structure of new carbonate NaPb2(CO3)2(OH)
Locality: Synthetic
_database_code_amcsd 0020513
5.268 5.268 13.48 90 90 120 P31c
atom    x    y     z Biso
Na1   2/3  1/3 .8927 1.59
Pb1   2/3  1/3 .5570  .85
Pb2   2/3  1/3 .2258  .90
C1      0    0  .035  .44
C2      0    0  .276  .32
OH1   2/3  1/3  .388 1.47
O2   .151 .288  .536 1.20
O3   .276 .141  .755  .83
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La3Ga5SiO14
 
Belokoneva E L, Stefanovich S Y, Pisarevskii Y V, Mosunov A V
 
Russian Journal of Inorganic Chemistry 45 (2000) 1642-1651
Refined structures of La3Ga5SiO14 and Pb3Ga2Ge4O14 and the crystal-chemical regularities
in the structure and properties of compounds of the langasite family
_database_code_amcsd 0015403
8.176 8.176 5.108 90 90 120 P321
atom      x     y     z occ Biso
La   .41874     0     0      675
Ga1       0     0     0      .95
Ga2     1/3   2/3 .4682  .5  .56
Si2     1/3   2/3 .4682  .5  .56
Ga3   .7653     0    .5      .73
O1      1/3   2/3  .803      1.4
O2    .4652 .3116  .684      1.6
O3    .2211 .0801  .237      1.7
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Pb3Ga2Ge4O14
 
Belokoneva E L, Stefanovich S Y, Pisarevskii Y V, Mosunov A V
 
Russian Journal of Inorganic Chemistry 45 (2000) 1642-1651
Refined structures of La3Ga5SiO14 and Pb3Ga2Ge4O14 and the crystal-chemical regularities
in the structure and properties of compounds of the langasite family
_database_code_amcsd 0015404
8.417 8.417 5.014 90 90 120 P321
atom      x    y     z  occ Biso
Pb    .4050    0     0      1.33
Ga1       0    0     0   .4  .55
GeGa1     0    0     0   .6  .55
Ge1     1/3  2/3 .5142       .67
Ga2   .7586    0    .5 .533  .57
Ge2   .7586    0    .5 .467  .57
O1      1/3  2/3  .172       1.9
O2     .456 .288  .342       1.7
O3     .210 .088  .771        .9
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Eskolaite
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Belokoneva E L, Shcherbakova Y K
 
Russian Journal of Inorganic Chemistry 48 (2003) 861-869
Electron density in synthetic eskolaite Cr2O3 with a corundum structure
and its relation to antiferromagnetic properties
Locality: synthetic
_database_code_amcsd 0017802
4.953 4.953 13.578 90 90 120 R-3c
atom      x y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cr        0 0 .34745  .0025  .0025  .0023 .00125      0      0
O    .69410 0    .25  .0040  .0040  .0041  .0020      0      0
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Nifontovite
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Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V
 
Soviet Physics Doklady 23 (1978) 159-161
Hydrogen bonds in the crystal structure of nifontovite Ca2/B5O3(OH)6/2*2H2O
_database_code_amcsd 0015605
13.119 13.445 9.526 90 90 118.40 B2/b
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Ca1       0    .25 .24378  .51 .000788 .000965 .001543 .000421        0        0
Ca2  .33830 .57045 .90893  .56 .001070 .000947 .001791 .000550 -.000091 -.000067
B1    .2606  .1680  .3402  .59 .001145 .000965 .001873 .000586  .000114  .000000
B2    .0916  .1577  .4734  .53 .000976 .000786 .001653 .000385  .000068  .000067
B3    .2428  .3430  .3488  .54 .001014 .000751 .001846 .000366  .000000  .000067
O1    .1782  .1193  .4581  .62 .001201 .000983 .002094 .000623  .000455  .000466
O2    .1384  .2770  .4367  .54 .000939 .000661 .002094 .000348  .000318  .000111
O3    .3050  .4586  .4095  .72 .001521 .000661 .002369 .000256 -.000136 -.000111
O4    .0107  .4054  .3771  .74 .001445 .000929 .002507 .000476  .000637  .000178
O5    .3180  .2910  .3440  .59 .000864 .000786 .002479 .000403  .000250  .000155
O6    .3435  .1230  .3425  .82 .001690 .001734 .002755 .001319  .000045  .000111
O7    .4595  .3663  .1156  .74 .001164 .001555 .001625 .000476 -.000296 -.000244
O8    .2037  .1187  .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999
O9    .0186  .1396  .0460 1.22 .001915 .002020 .003857 .000623  .000660 -.000599
O10   .1994  .3514  .2061  .72 .001352 .001626 .001625 .000788  .000000  .000155
H1     .813   .006   .141  6.6
H2     .977   .029   .376  8.2
H3     .415   .172   .405  9.8
H4     .596   .171   .197  5.9
H5     .142   .130   .161  9.1
H6     .554   .157   .471  5.7
H7     .964   .075   .032  4.2
H8     .766   .150   .136  8.8
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Clinokurchatovite
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Simonov M A, Egorov-Tismenko Y K, Yamnova M A, Belokoneva E L, Belov N V
 
Soviet Physics Doklady 25 (1980) 1125-1128
Crystal structure of natural monoclinic kurchatovite
Ca2(Mg0.86Fe0.14)(Mg0.92Fe0.08)[B2O5]2
_database_code_amcsd 0015608
12.45 5.514 11.145 90 90 104.13 P2_1/b
atom      x      y      z occ Biso
Ca1  .58981 .93362 .37295       .6
Ca2  .09302 .46114 .38168      .63
Mg1  .26278  .5108 .12778 .86  .31
Fe1  .26278  .5108 .12778 .14  .31
Mg2  .76430  .0096 .12796 .92  .28
Fe2  .76430  .0096 .12796 .08  .28
B1    .8272  .0384  .3833      .58
B2    .3263  .5284  .3758       .6
B3    .9913  .3647  .1243      .63
B4    .4892  .8412  .1199       .6
O1    .4422  .5513  .3721      .75
O2    .9433  .0723  .3902      .71
O3    .4307  .6151  .0817      .68
O4    .0953  .4133  .1696      .76
O5    .9338  .1314  .0932      .69
O6    .7750  .1730  .4555      .73
O7    .7690  .8664  .3047      .68
O8    .2822  .6744  .3023      .67
O9    .2605  .3580  .4503      .69
O10   .5956  .8817  .1592      .74
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Stillwellite-(La)
 
Belokoneva E L, Shuvaeva V A, Antipin M Yu, Leonyuk N I
 
Zhurnal Neorganicheskoi Khimii 41 (1996) 1097-1101
Crystal structure of a high-temperature modification of LaBSiO5,
a synthetic analog of stillwellite
Note: T = 273 K
Locality: Synthetic
_database_code_amcsd 0018731
6.838 6.838 6.773 90 90 120 P3_1
atom      x       y      z Biso B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
La   .59784  .00000      0  .37 .00249 .00178 .00250 .00092  .00000  .00000
B      .111    .001   .000  .47 .00285 .00285 .00327 .00142 -.00062 -.00124
Si    .5825   .0000   .499  .40 .00228 .00356 .00223 .00164  .00000  .00000
O1     .343    .191   .027  .58 .00285 .00213 .00436 .00000  .00124 -.00124
O2     .191    .343   .307  .54 .00213 .00285 .00381 .00000  .00124 -.00124
O3     .603    .466   .330  .69 .00285 .00712 .00327 .00213 -.00062 -.00062
O4     .466    .603   .002  .69 .00712 .00285 .00327 .00213  .00000  .00062
O5     .000    .037   .833 1.87 .02281 .00784 .01090 .01140 -.01246 -.00623
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Stillwellite-(La)
 
Belokoneva E L, Shuvaeva V A, Antipin M Yu, Leonyuk N I
 
Zhurnal Neorganicheskoi Khimii 41 (1996) 1097-1101
Crystal structure of a high-temperature modification of LaBSiO5,
a synthetic analog of stillwellite
Note: T = 473 K
Locality: Synthetic
_database_code_amcsd 0018732
6.827 6.827 6.779 90 90 120 P3_121
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
La   .5988     0 .3333  .009   .009   .007   .010   .003   .000   .000
Si   .5826     0 .8333  .008   .008   .009   .009   .005   .000  -.001
B     .109     0 .3333  .009   .009   .010   .009   .005  -.001  -.001
O1   .8497 .6564 .0282  .011   .013   .008   .017   .008  -.007  -.002
O2   .8654 .3961 .3292  .018   .021   .012   .012   .000   .000   .002
O3    .037     0 .8333  .031   .022   .061   .024   .031   .015   .031
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Total number of retrieved datasets: 14
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