American Mineralogist Crystal Structure Database

14 matching records for this search.

Bassanite
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Ballirano P, Maras A, Meloni S, Caminiti R
 
European Journal of Mineralogy 13 (2001) 985-993
The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate
_database_code_amcsd 0006909
12.0350 6.9294 12.6705 90 90.266 90 I2
atom      x     y     z Biso
Ca1       0    .5     0  .91
Ca2      .5  .011     0  .91
Ca3   .2380  .199 .1677  .91
Ca4   .2217  .165 .6648  .91
S1   -.0016  .499 .2493  .75
S2    .2247  .164 .9183  .75
S3    .2282  .185 .4146  .75
O1     .127  .211  .984  .90
O2     .125  .230  .473  .90
O3     .074  .616  .315  .90
O4     .075  .620  .816  .90
O5     .196  .044  .332  .90
O6     .205 -.015  .858  .90
O7     .057  .366  .178  .90
O8     .058  .376  .673  .90
O9     .272  .359  .361  .90
O10    .238  .317  .838  .90
O11    .319  .161  .991  .90
O12    .308  .103  .491  .90
Wat1      0  .843     0  6.4
Wat2   .953  .004  .353  6.4
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Bassanite
Download hom/bassanite.pdf
Schmidt H, Paschke I, Freyer D, Voigt W
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=67&spage=467
Acta Crystallographica B67 (2011) 467-475
Water channel structure of bassanite at high air humidity:
crystal structure of CaSO4*0.625H2O
Note: ambient conditions
Locality: synthetic
_database_code_amcsd 0019833
17.5180 6.92910 12.0344 90 133.655 90 C2
atom       x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1   .33496 .29588 .57126  .0128  .0062  .0164  .0127 -.0001  .0053 -.0024
Ca2  -.16388 .34101 .05509 .01086  .0080  .0111  .0109 -.0007  .0056  .0005
Ca3        0  .5050     .5  .0118  .0070  .0190  .0077   .000  .0044   .000
Ca4        0  .0014      0  .0118  .0060  .0197  .0076   .000  .0039   .000
S1    .08626  .3120 .31005  .0102  .0064  .0134  .0092 -.0003  .0048  .0005
S2    .24834  .0029 .24705  .0084  .0032  .0177  .0050  .0009  .0031  .0011
S3    .57935  .3338 .80377  .0096  .0063  .0130  .0084  .0013  .0045  .0028
O1     .0134  .3877  .3186  .0125  .0132  .0142  .0117 -.0004  .0092 -.0024
O2     .0272  .2603  .1521  .0164  .0094  .0205  .0148 -.0002  .0066 -.0023
O3     .1466  .1475  .4151  .0177  .0103  .0188  .0150  .0090  .0053  .0083
O4     .1659  .4619  .3609  .0141  .0116  .0064  .0208 -.0030  .0099 -.0024
O5     .1720  .1210  .1076  .0141  .0088  .0163  .0125  .0044  .0055  .0063
O6     .1830  .3859  .7602  .0146  .0078  .0190  .0183 -.0057  .0095 -.0018
O7     .3192  .1274  .3843  .0146  .0130  .0145  .0137 -.0025  .0083 -.0062
O8     .6651  .1904  .9036  .0140  .0011  .0146  .0145  .0028  .0010  .0029
O9     .6290  .5187  .8348  .0197  .0172  .0176  .0212 -.0073  .0120 -.0043
O10    .5120  .3333  .8354  .0165  .0122   .019  .0133  .0029  .0069 -.0037
O11    .5122  .2868  .6418  .0153  .0146  .0134  .0132 -.0033  .0078 -.0030
O12    .3171  .3751  .7433  .0144  .0048  .0167  .0171  .0036  .0058 -.0011
O13        0  .1599     .5  .0355   .058   .019   .033   .000   .033   .000
O14   -.1689  .5093 -.1181  .0667   .161  .0177   .084   .017   .109  .0137
H1     -.185   .603  -.151   .100
H2     -.198   .472  -.199   .100
H3      .017   .100   .550   .100
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Bassanite
Download hom/bassanite.pdf
Schmidt H, Paschke I, Freyer D, Voigt W
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=67&spage=467
Acta Crystallographica B67 (2011) 467-475
Water channel structure of bassanite at high air humidity:
crystal structure of CaSO4*0.625H2O
Note: at 75% humidity
Locality: synthetic
_database_code_amcsd 0019834
13.8690 13.8690 12.71890 90 90 120 P3_221
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .76903      0     1/6 .0126  .0162  .0130  .0076  .0065 -.0002 -.0004
Ca2  .49029 .77610  .33088 .0142  .0138  .0189  .0082  .0071 -.0005 -.0012
Ca3  .74268 .74268       0 .0122  .0154  .0154  .0074  .0088 -.0001  .0001
Ca4  .71424 .71424      .5 .0148  .0187  .0187  .0115  .0129  .0008 -.0008
Ca5  .50256 .77197 -.16455 .0135  .0134  .0148  .0102  .0054 -.0003 -.0013
Ca6  .78358      0     2/3 .0123  .0139  .0130  .0097  .0065  .0001  .0003
S1   .50186 .77388  .08244 .0099  .0110  .0113  .0065  .0050 -.0002 -.0002
S2   .77410 .99600  .41478 .0103  .0128  .0122  .0063  .0066  .0001  .0002
S3   .72701 .72106 -.24660 .0096  .0118  .0128  .0061  .0074  .0005 -.0007
S4   .21741 .72177  .24212 .0100  .0119  .0120  .0067  .0066  .0004 -.0006
O1    .6334  .6938  -.1736 .0160  .0150  .0203  .0126  .0087  .0053  .0009
O2    .1951  .6233   .1778 .0166  .0187  .0169  .0154  .0097  .0007 -.0063
O3    .4352  .7974   .0072 .0169  .0199  .0231  .0073  .0104 -.0038 -.0006
O4    .7339  .7999  -.3272 .0169  .0250  .0208  .0063  .0125 -.0013  .0032
O5    .5663  .7355   .0209 .0206  .0184   .035  .0128  .0163  .0010 -.0057
O6    .8680  .0603   .3412 .0164  .0167  .0199  .0113  .0083  .0039  .0015
O7    .8289  .7705  -.1815 .0175  .0160  .0281  .0111  .0130 -.0037 -.0029
O8    .7927  .9169   .4753 .0180  .0185  .0187  .0192  .0112  .0018  .0058
O9    .4298  .6907   .1594 .0151  .0158  .0171  .0052  .0028  .0040  .0046
O10   .2966  .7407   .3266 .0167  .0214  .0265  .0056  .0145 -.0035 -.0002
O11   .7664  .0720   .4902 .0163  .0229  .0194  .0103  .0133  .0005 -.0021
O12   .6738  .9397   .3496 .0178  .0155  .0173  .0165  .0051 -.0072 -.0016
O13   .5778  .8753   .1423 .0187  .0207  .0133  .0174  .0050 -.0063 -.0069
O14   .1128  .7027   .2901 .0200  .0131  .0230  .0239  .0091  .0101  .0043
O15   .2623  .8162   .1692 .0171  .0277  .0183  .0108  .0156  .0035  .0054
O16   .5018  .9431  -.1888 .0336   .022   .026   .051  .0103  .0043  .0107
O17   .9508      0     2/3 .0560   .023   .022   .123  .0108  -.005  -.011
O18   .7094  .6206  -.3009 .0199  .0257  .0156  .0200  .0116  .0021 -.0047
O19   .4803  .9522   .2989 .0663   .039   .047   .093   .006   .017  -.015
H1     .453   .985    .258  .099
H2     .545   .982    .277  .099
H3     .564   .993   -.205  .099
H4     .457   .966   -.181  .099
H5     .005   .060    .678  .099
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Bassanite
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Abriel W
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=39&spage=956
Acta Crystallographica C39 (1983) 956-958
Calcium sulfat subhydrat, CaSO4.0,8H2O
Locality: synthetic
_database_code_amcsd 0019836
6.968 6.968 6.410 90 90 120 P3_121
atom     x     y     z occ Biso
Ca   .5424     0   5/6     1.89
S    .5481     0   1/3     0.97
O1   .5952 .8564 .4656     2.03
O2   .3693 .8731 .1897     1.66
Wat  .9143     0   5/6 .81 4.75
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Bassanite
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Abriel W, Nesper R
Download zk/vol205/ZK205_99.pdf
Zeitschrift fur Kristallographie 205 (1993) 99-113
Bestimmung der Kristallstruktur von CaSO4(H2O)0.5 mit
Rontgenbeugungsmethoden und mit Potentialprofil-Rechnungen
Locality: synthetic
_database_code_amcsd 0019827
12.0275 6.9312 12.6919 90 90.18 90 I2
atom     x     y     z
Ca1      0 .4553     0
Ca2      0 .4553    .5
Ca3  .2724 .2724 .1667
Ca4  .7276 .2724 .3333
S1   .7248 .2752 .0833
S2       0 .4496   .25
S3   .2752 .2752 .4167
O1   .1291  .726 .0173
O2   .1291  .726 .5173
O3   .2985 .4435 .8507
O4   .2985 .4435 .3507
O5   .0725 .3306  .184
O6   .0725 .3306  .684
O7   .2538 .6185 .1556
O8   .2538 .6185 .6556
O9   .1824 .3102 .9889
O10  .1824 .3102 .4889
O11  .0639 .5714 .8222
O12  .0639 .5714 .3222
Ow1     .5 .5985     0
Ow2  .5493 .4508 .3333
H1    .428  .671     0
H2     .55  .307  .333
H3    .621  .523  .333
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Bassanite
Download hom/bassanite.pdf
Abriel W, Nesper R
Download zk/vol205/ZK205_99.pdf
Zeitschrift fur Kristallographie 205 (1993) 99-113
Bestimmung der Kristallstruktur von CaSO4(H2O)0.5 mit
Rontgenbeugungsmethoden und mit Potentialprofil-Rechnungen
Locality: synthetic
_database_code_amcsd 0019828
6.937 6.937 6.345 90 90 120 P3_121
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .5447     0   5/6      .0331  .0162  .0120 -.0004 -.0002  .0081
S    .5504     0   1/3      .0144  .0114  .0120  .0030  .0015  .0057
O1   .5969 .8550 .4653      .0224  .0256  .0376  .0215  .0042  .0152
O2   .3647 .8722 .1889      .0269  .0152  .0158 -.0027 -.0025 -.0012
Wat  .9015     0   5/6  .5  .0264  .0376   .179  -.027 -.0134  .0188
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Bassanite
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Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.5H2O
Locality: synthetic
_database_code_amcsd 0019823
12.01917 6.93028 12.66972 90 90.2348 90 I2
atom      x      y     z Biso
Ca1       0  .1191    .5  .45
Ca2   .7238  .2817 .8217  .31
Ca3   .2678  .3246 .6709  .14
Ca4       0  .1397     0  .15
S1   -.0024  .1239 .7385  .89
S2    .7178  .2821 .5840  .94
S3    .2666  .2935 .9231  .89
O11   .0601  .2767 .6792 1.48
O12   .0615  .0144 .8137 1.65
O21  -.0809  .2283 .8106 1.40
O22  -.0727 -.0321 .6898 1.54
O31   .7404  .4321 .6647 1.40
O32   .6341  .3644 .5093 1.33
O33   .8135  .2615 .5116 1.31
O34   .6996  .0927 .6372 1.40
O41   .2382  .4472 .8459 1.71
O42   .3678  .3383 .9874 1.03
O43   .1910  .2122 .0033 1.13
O44   .3029  .1441 .8460  1.2
Ow2   .0599  .5988 .3421 1.03
Ow1       0  .4555     0 1.67
H1    .0522  .5552 .0380 4.59
H2   -.0343  .6035 .4086 5.46
H3    .0838  .4869 .2861 5.48
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Bassanite
Download hom/bassanite.pdf
Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.6H2O
Locality: synthetic
_database_code_amcsd 0019824
11.9991 6.9254 6.3766 90 90.00 90 C2
atom      x      y     z occ Biso
Ca1   .2743  .1818 .6550       .4
Ca2       0      0     0      .38
S1        0      0    .5      .71
S2    .2684  .1543 .1642      .84
O1    .0566  .8678 .3524     1.66
O2   -.0905  .1059 .3929     1.47
O3    .2424  .3183 .3066     1.66
O4    .3657  .1720 .0234     1.71
O5    .1962  .0651 .0008     1.78
O6    .2981 -.0163 .2946     1.64
Ow7   .0556  .4846 .2947  .9 2.18
H1    .0584  .3479 .3508  .9 7.40
H2   -.0030  .4923 .1802  .9 9.31
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Bassanite
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Bushuev N N
 
Doklady Akademii Nauk SSSR 255 (1980) 1104-1109
On the structural features of CaSO4*0,5H2O and CaSO4*0,67H2O
_database_code_amcsd 0019825
12.028 12.674 6.927 90 90 90.21 B2
atom      x     y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1   .0004 .2504 -.0030       .0007  .0007  .0045 -.0002 -.0008 -.0005
Ca2   .7370 .4148  .1942       .0013  .0004  .0074  .0010  .0021  .0027
Ca3   .2819 .0855  .1592       .0013  .0011  .0087  .0001 -.0026  .0021
S1        0     0      0       .0008  .0009  .0030  .0001      0      0
S2        0    .5 -.0021       .0017  .0012  .0094 -.0005      0      0
S3    .7251 .1631  .1916       .0015  .0014  .0062 -.0002  .0020  .0006
S4    .2757 .3305  .1602       .0015  .0004 -.0031  .0003 -.0002 -.0019
O1    .5604 .4287  .3682       .0005  .0024  .0099  .0006  .0050 -.0011
O2    .9275 .4404  .1307       .0021  .0022  .0051 -.0025  .0026  .0028
O3    .2920 .3883 -.0149       .0011  .0047  .0235 -.0039  .0040  .0113
O4    .0752 .0708  .1114       .0030  .0002  .0070 -.0011  .0033 -.0044
O5    .6272 .2283  .2346       .0029  .0021  .0144  .0018  .0013 -.0010
O6    .3709 .2628  .2190       .0023  .0031  .0276  .0036 -.0011  .0062
O7    .6943 .0863  .0319       .0021  .0048  .0104  .0027 -.0062 -.0127
O8    .8247 .2395  .1295       .0007  .0011  .0094 -.0003  .0073 -.0010
O9    .1913 .2607  .1480       .0022  .0023  .0193 -.0040 -.0031  .0031
O10   .7467 .0902  .3292       .0018  .0018  .0074  .0012  .0002 -.0029
O11   .2427 .4022  .3368       .0008  .0023  .0153 -.0002  .0054 -.0060
O12   .4342 .0757  .3943       .0036  .0028  .0115  .0011 -.0006  .0041
Wat13 .0006 .2519  .3467 .662  .0079  .0106  .0148 -.0062  .0061  .0098
Wat14 .9427 .0584  .4955 .818  .0070  .0085  .0305 -.0015  .0010 -.0216
Wat15 .0467 .3905  .4782 .505  .0130  .0035  .0177  .0080 -.0035  .0019
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Bassanite
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S
 
Journal of Solid State Chemistry 117 (1995) 165-176
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
by powder diffraction methods
Locality: Maurienne, France
Sample: SH1, X-ray diffraction
_database_code_amcsd 0013867
12.0317 6.9272 12.6711 90 90.27 90 I2
atom     x     y    z Biso
Ca1      0  .003   .5   .5
Ca2   .720  .164 .158   .5
Ca3   .263  .206 .336   .4
Ca4      0     0    0   .3
S2    .001  .003 .254   .8
S3    .724  .172 .418   .8
S4    .275  .183 .086   .9
O11   .076  .144 .309  1.0
O12   .066 -.130 .186   .9
O21  -.069  .108 .176  1.0
O22  -.063 -.111 .331   .9
O31   .737  .306 .330   .9
O32   .635  .227 .495  1.0
O33   .824  .157 .485  1.0
O34   .700 -.016 .365  1.0
O41   .236  .349 .147  1.1
O42   .378  .241 .028   .6
O43   .196  .099 .009   .7
O44   .300  .043 .169   .8
Wat2  .044  .481 .650  2.5
Wat1     0  .347    0  2.2
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Bassanite
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S
 
Journal of Solid State Chemistry 117 (1995) 165-176
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
by powder diffraction methods
Locality: Maurienne, France
Sample: SH1, neutron Diffraction
_database_code_amcsd 0013868
12.0317 6.9269 12.6712 90 90.27 90 I2
atom     x     y    z Biso
Ca1      0  .015   .5   .5
Ca2   .718  .177 .157   .6
Ca3   .263  .218 .337   .7
Ca4      0     0    0   .7
S2   -.002  .024 .253   .9
S3    .723  .191 .417  1.0
S4    .276  .204 .087  1.0
O11   .072  .156 .315  1.3
O12   .063 -.102 .181  1.3
O21  -.079  .130 .180  1.1
O22  -.065 -.105 .325  1.1
O31   .738  .338 .333  1.3
O32   .629  .232 .489  1.2
O33   .825  .180 .486  1.3
O34   .706 -.003 .365  1.3
O41   .226  .364 .148  1.3
O42   .376  .244 .022  1.2
O43   .194  .131 .007  1.2
O44   .299  .042 .161  1.2
Ow2   .049  .503 .650  2.6
Ow1      0  .349    0  2.5
H1   -.049  .436 .039  5.3
H2   -.021  .567 .659  5.6
H3    .049  .400 .703  5.5
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Bassanite
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S
 
Journal of Solid State Chemistry 117 (1995) 165-176
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
by powder diffraction methods
Locality: Maurienne, France
Sample: SH2, X-ray diffraction
_database_code_amcsd 0013869
11.9845 6.9292 12.7505 90 90 90 I2
atom     x     y     z occ Biso
Ca1      0  .026    .5       .8
Ca2   .722  .178  .166       .2
Ca3   .270  .187  .322       .4
Ca4      0     0     0       .7
S2    .007  .009  .247       .7
S3    .724  .168  .408       .7
S4    .273  .177  .085       .7
O11   .074  .121  .304      1.0
O12   .058  .899  .182      1.0
O21  -.082  .113  .187      1.0
O22  -.044  .875  .324      1.0
O31   .743  .344  .343       .9
O32   .629  .236  .479      1.0
O33   .813  .174  .489      1.0
O34   .697 -.022  .354      1.0
O41   .183  .312  .124      1.1
O42   .368  .248  .018       .6
O43   .199  .147 -.007       .7
O44   .296  .053  .181       .9
Wat2  .426 -.001  .345  .9  1.7
Wat1  .542 -.023  .129  .9  1.2
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Bassanite
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S
 
Journal of Solid State Chemistry 117 (1995) 165-176
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
by powder diffraction methods
Locality: Maurienne, France
Sample: SH2, neutron Diffraction
_database_code_amcsd 0013870
11.9845 6.9292 12.7505 90 90 90 I2
atom     x     y    z occ Biso
Ca1      0  .000   .5       .6
Ca2   .723  .139 .141       .7
Ca3   .259  .189 .341       .7
Ca4      0     0    0       .3
S2   -.001  .007 .244       .7
S3    .718  .163 .405       .7
S4    .276  .162 .091       .7
O11   .087  .109 .301      1.6
O12   .089 -.088 .177      1.7
O21  -.049  .110 .156      1.7
O22  -.066  .861 .314      1.7
O31   .732  .308 .319      1.7
O32   .621  .214 .474      1.6
O33   .804  .147 .490      1.6
O34   .697 -.035 .360      1.7
O41   .232  .320 .161      1.6
O42   .376  .199 .025      1.6
O43   .186  .120 .012      1.6
O44   .295 -.008 .163      1.7
Ow2   .455  .024 .329  .9  1.9
Ow1   .556 -.004 .167  .9  2.3
H1    .515  .031 .382  .9  3.6
H2    .469 -.095 .288  .9  4.4
H3    .500  .087 .191  .9  1.4
H4    .548  .884 .212  .9  6.7
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Bassanite
Download hom/bassanite.pdf
Gallitelli P
 
Periodico di Mineralogia 4 (1933) 132-171
Ricerche sul solfato di calcio semidrato e sull'anidrite solubile
_cod_database_code 1010918
_database_code_amcsd 0017644
6.86 6.86 12.7 90 90 120 *P3_221
0 0 2/3
atom    x     y    z
Ca1     0  .450  2/3
Ca2     0  .450  1/6
S1   .450     0  .25
O1   .344  .105 .317
O2   .555 -.105 .317
O3   .271 -.179 .182
O4   .628  .179 .182
O5      0     0  1/6
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 14
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