American Mineralogist Crystal Structure Database

11 matching records for this search.

Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
CrystEngComm 14 (2012) 44-47
A new structural model for disorder in vaterite from first-principles calculations
Locality: theoretical
_database_code_amcsd 0019869
7.1120 7.1120 25.4089 90 90 120 P6_5
atom      x      y      z
Ca1  .95661 .97935 .08650
Ca2  .67921 .31096 .08050
Ca3  .30019 .62994 .08153
C1   .04111 .35589 .99496
C2   .65885 .61228 .00485
C3   .01935 .31215 .66700
O4   .03599 .14063 .67262
O5   .00532 .36944 .61897
O6   .58087 .59863 .37438
O7   .95631 .25748 .95143
O8   .64138 .66134 .05336
O9   .21600 .54229 .99401
O10  .67527 .44184 .99694
O11  .95776 .27600 .04054
O12  .66170 .72781 .96587
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
CrystEngComm 14 (2012) 44-47
A new structural model for disorder in vaterite from first-principles calculations
Locality: theoretical
_database_code_amcsd 0019870
7.1239 7.1239 25.3203 90 90 120 P3_221
atom      x      y      z
Ca1  .98731 .00884 .25020
Ca2  .66938 .29692 .25375
Ca3  .30357 .63281 .24648
C1   .03394 .36633 .16169
C2   .94957 .62773 .66089
C3        0 .30149    5/6
C4        0 .69852    1/3
O5        0 .11971    5/6
O6        0 .87944    1/3
O7   .98084 .37860 .78859
O8   .99342 .60886 .28838
O9   .92793 .26758 .12000
O10  .99651 .67669 .61111
O11  .21701 .54412 .15803
O12  .77434 .44983 .67169
O13  .96475 .29501 .20912
O14  .07260 .75107 .69768
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
CrystEngComm 14 (2012) 44-47
A new structural model for disorder in vaterite from first-principles calculations
Locality: theoretical
_database_code_amcsd 0019871
8.4905 6.3905 4.5026 90 90 90 Ama2
atom      x      y      z
Ca       .5      0 .50868
C       .25 .14432 .94400
O1   .38423 .16589 .07718
O2      .25 .10559 .66336
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
CrystEngComm 14 (2012) 44-47
A new structural model for disorder in vaterite from first-principles calculations
Locality: theoretical
_database_code_amcsd 0019872
4.3668 6.5831 8.4282 90 90 90 P2_12_12_1
atom      x      y      z
Ca   .28955 .98906 .51457
C    .22679 .63243 .24756
O1   .98002 .53149 .22359
O2   .31307 .66026 .39468
O3   .11592 .29549 .63138
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
Crystal Growth & Design 13 (2013) 2247-2251
The multiple structures of vaterite
Locality: theoretical
_database_code_amcsd 0019865
12.353 7.102 25.733 90.46 99.78 90.24 C1
atom     x     y     z
Ca1  .4086 .7849 .4957
Ca2  .0761 .7231 .5019
Ca3  .1273 .7468 .6672
Ca4  .8743 .2739 .3311
Ca5  .8260 .7333 .6706
Ca6  .1829 .2561 .3337
Ca7  .8838 .7585 .8372
Ca8  .1272 .2382 .1656
Ca9  .9706 .2170 .6633
Ca10 .0231 .7858 .3353
Ca11 .1910 .7886 .8314
Ca12 .8136 .2349 .1644
Ca13 .0383 .2382 .8305
Ca14 .9553 .7648 .1698
Ca15 .1021 .2533 .9982
Ca16 .9057 .7227 .0042
Ca17 .7347 .7663 .5028
Ca18 .7528 .2166 .9972
C1   .1901 .0997 .7441
C2   .8093 .9083 .2550
C3   .0074 .5422 .7558
C4   .9964 .4597 .2452
C5   .7601 .3973 .5833
C6   .2326 .6118 .4163
C7   .8177 .1035 .7500
C8   .1829 .9003 .2501
C9   .9382 .9487 .5784
C10  .0536 .0511 .4212
C11  .7276 .9464 .9110
C12  .2776 .0400 .0888
C13  .0465 .8957 .9218
C14  .9647 .0973 .0788
C15  .6286 .8964 .5890
C16  .3638 .1132 .4113
C17  .0938 .5947 .0835
C18  .9113 .3935 .9164
O1   .7780 .4523 .5376
O2   .2219 .5739 .4649
O3   .0599 .9395 .8742
O4   .9403 .0566 .1244
O5   .8405 .0497 .7048
O6   .1610 .9353 .2969
O7   .7226 .8156 .5918
O8   .2747 .1929 .4196
O9   .0296 .5910 .8055
O10  .9847 .4055 .1960
O11  .9306 .1291 .5745
O12  .0627 .8707 .4230
O13  .5750 .9306 .5422
O14  .4346 .0546 .4499
O15  .9604 .8808 .6259
O16  .0376 .1282 .3750
O17  .5911 .9399 .6312
O18  .3789 .0939 .3626
O19  .8517 .4463 .8727
O20  .1634 .5437 .1237
O21  .9242 .8439 .5369
O22  .0605 .1461 .4644
O23  .7202 .8459 .8688
O24  .2838 .0935 .1378
O25  .1484 .0761 .6944
O26  .8547 .9539 .3028
O27  .8762 .0579 .7945
O28  .1154 .9382 .2075
O29  .7429 .8739 .9579
O30  .2657 .1586 .0510
O31  .7868 .6731 .7553
O32  .2213 .3072 .2490
O33  .8256 .4349 .6269
O34  .1634 .5557 .3761
O35  .1146 .9462 .9630
O36  .9075 .0393 .0350
O37  .6720 .2997 .5850
O38  .3174 .7110 .4102
O39  .0038 .3117 .9146
O40  .0033 .6755 .0896
O41  .9953 .3657 .7449
O42  .9895 .6374 .2544
O43  .9606 .7969 .9260
O44  .0500 .2009 .0779
O45  .9979 .6656 .7193
O46  .0132 .3423 .2832
O47  .7325 .2079 .7501
O48  .2761 .8245 .2467
O49  .8828 .4193 .9622
O50  .1097 .5684 .0349
O51  .1372 .0514 .7807
O52  .8498 .9601 .2145
O53  .7203 .1274 .9084
O54  .2853 .8624 .0793
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
Crystal Growth & Design 13 (2013) 2247-2251
The multiple structures of vaterite
Locality: theoretical
_database_code_amcsd 0019866
12.358 7.106 25.741 90.43 99.88 90.29 C1
atom     x     y     z
Ca1  .9115 .2804 .4961
Ca2  .0800 .7183 .5027
Ca3  .1295 .7347 .6686
Ca4  .8789 .2647 .3324
Ca5  .8258 .7329 .6695
Ca6  .1845 .2561 .3324
Ca7  .8787 .7597 .8355
Ca8  .1205 .2391 .1634
Ca9  .9730 .2108 .6631
Ca10 .0258 .7812 .3356
Ca11 .1885 .7693 .8348
Ca12 .8120 .2191 .1684
Ca13 .0444 .2355 .8299
Ca14 .9602 .7642 .1695
Ca15 .0980 .2747 .9962
Ca16 .9019 .7419 .0026
Ca17 .7394 .7588 .5018
Ca18 .2501 .7741 .0018
C1   .1919 .0916 .7449
C2   .8110 .9038 .2559
C3   .0065 .5384 .7554
C4   .9965 .4580 .2448
C5   .7622 .3919 .5834
C6   .2343 .6069 .4164
C7   .8187 .0990 .7495
C8   .1836 .8983 .2499
C9   .9409 .9425 .5783
C10  .0564 .0466 .4213
C11  .7256 .9573 .9108
C12  .2758 .0486 .0887
C13  .0394 .9012 .9212
C14  .9570 .1027 .0782
C15  .6312 .8896 .5887
C16  .3665 .1077 .4108
C17  .0919 .6040 .0837
C18  .9089 .4022 .9165
O1   .7771 .4431 .5367
O2   .2230 .5668 .4647
O3   .0601 .9418 .8748
O4   .9418 .0606 .1256
O5   .8361 .0551 .7024
O6   .1561 .9426 .2946
O7   .7253 .8108 .5898
O8   .2775 .1904 .4179
O9   .0216 .5872 .8052
O10  .9780 .4052 .1954
O11  .9327 .1228 .5745
O12  .0640 .8662 .4234
O13  .5749 .9274 .5428
O14  .4357 .0510 .4505
O15  .9627 .8740 .6257
O16  .0413 .1223 .3749
O17  .5968 .9274 .6321
O18  .3832 .0835 .3626
O29  .8406 .4541 .8757
O20  .1546 .5502 .1263
O21  .9275 .8384 .5367
O22  .0636 .1433 .4641
O23  .7199 .8973 .8625
O24  .2822 .1417 .1322
O25  .1469 .0591 .6961
O26  .8526 .9405 .3050
O27  .8854 .0551 .7917
O28  .1236 .9365 .2050
O29  .7385 .8448 .9501
O30  .2602 .1283 .0430
O31  .7853 .6777 .7533
O32  .2192 .3138 .2464
O33  .8297 .4346 .6259
O34  .1651 .5537 .3758
O35  .0992 .9606 .9641
O36  .8903 .0505 .0366
O37  .6754 .2930 .5866
O38  .3196 .7058 .4108
O39  .9993 .3205 .9109
O40  .9997 .6845 .0869
O41  .0036 .3613 .7445
O42  .9975 .6359 .2545
O43  .9552 .7962 .9234
O44  .0432 .2011 .0744
O45  .9956 .6617 .7189
O46  .0125 .3387 .2824
O47  .7303 .1902 .7531
O48  .2752 .8116 .2500
O49  .8916 .4287 .9647
O50  .1169 .5805 .0369
O51  .1461 .0414 .7837
O52  .8600 .9548 .2182
O53  .7166 .1359 .9185
O54  .2848 .8679 .0895
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
Crystal Growth & Design 13 (2013) 2247-2251
The multiple structures of vaterite
Locality: theoretical
_database_code_amcsd 0019867
12.245 7.197 9.305 90 115.16 90 C2
atom     x     y     z
Ca1  .2374 .2662 .7589
Ca2  .0838 .2646 .2550
Ca3  .4362 .2191 .2551
C1   .1878 .4017 .0152
C2   .3080 .1029 .4812
C3       0 .9508     0
C4       0 .0408    .5
O1   .1033 .4281 .8729
O2   .4030 .0335 .5915
O3   .1808 .4642 .1401
O4   .2852 .0826 .3316
O5   .5498 .3642 .1347
O6   .9584 .1266 .3651
O7   .2809 .3089 .0255
O8   .2315 .1956 .5135
O9       0 .1303     0
O10      0 .8614    .5
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vaterite
Download hom/vaterite.pdf
Demichelis R, Raiteri P, Gale J D, Dovesi R
 
Crystal Growth & Design 13 (2013) 2247-2251
The multiple structures of vaterite
Locality: theoretical
_database_code_amcsd 0019868
12.281 7.142 9.371 90 115.48 90 Cc
atom     x     y     z
Ca1  .2400 .2560 .0042
Ca2  .0790 .2501 .4981
Ca3  .9294 .2948 .0031
C1   .1932 .3934 .2653
C2   .8096 .3956 .2337
C3   .4982 .4493 .2498
O1   .1126 .4487 .1289
O2   .9095 .4360 .3518
O3   .1923 .4435 .3965
O4   .7909 .4322 .0885
O5   .5408 .3799 .3925
O6   .4519 .3465 .1249
O7   .2765 .2834 .2662
O8   .7239 .3157 .2551
O9   .0040 .1287 .2377
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Akdalaite
Download hom/akdalaite.pdf
Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R
 
Journal of Physics: Conference Series 117 (2008) 012013-012013
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O):
Structure and vibrational spectrum,
Locality: Theoretical structure
_database_code_amcsd 0013283
5.6152 9.7264 8.8241 90 90 90 Cmc2_1
atom        x        y        z
Al1   .248552  .082842  .142078
Al2        .5 -.166634  .347764
Al3        .5  .166642  .459407
Al4         0 -.165774  .141986
O1    .248666 -.082906  .244430
O2   -.228292  .257217 -.493410
O3          0  .000015 -.475837
O4          0 -.333349  .252289
O5          0  .165747  .244509
O6         .5  .014523  .006525
H           0  .000005 -.086843
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Akdalaite
Download hom/akdalaite.pdf
Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R
 
Journal of Physics: Conference Series 117 (2008) 012013-012013
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O):
Structure and vibrational spectrum,
Locality: Theoretical structure
_database_code_amcsd 0013284
5.6153 5.6153 8.8249 90 90 120 P31c
atom        x       y        z
Al1   .165716 .331422  .364659
Al2       2/3     1/3  .158910
Al3       1/3     2/3  .047391
O1          0       0 -.017474
O2   -.485505 .028955  .000156
O3    .331533 .165757  .262241
O4        1/3     2/3  .254470
H           0       0  .093526
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Akdalaite
Download hom/akdalaite.pdf
Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R
 
Journal of Physics: Conference Series 117 (2008) 012013-012013
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O):
Structure and vibrational spectrum,
Locality: Theoretical structure
_database_code_amcsd 0013285
5.6153 5.6153 8.8247 90 90 120 P6_3mc
atom        x       y        z
Al1   .165705 .331411  .364669
Al2       2/3     1/3  .158910
Al3       1/3     2/3  .047375
O1          0       0 -.017476
O2   -.485525 .028948  .000157
O3    .331545 .165772  .262231
O4        1/3     2/3  .254480
H           0       0  .093535
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 11
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