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Calcite |
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Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R |
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Physics and Chemistry of Minerals 31 (2004) 559-564 |
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The vibrational spectrum of calcite (CaCO3): an ab initio |
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quantum-mechanical calculation |
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Note: Theoretically derived structure |
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_database_code_amcsd 0008879 |
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5.0492 5.0492 17.3430 90 90 120 R-3c |
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atom x y z |
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Ca 0 0 0 |
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C 0 0 .25 |
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O .25642 0 .25 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Akdalaite |
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Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R |
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Journal of Physics: Conference Series 117 (2008) 012013-012013 |
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Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): |
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Structure and vibrational spectrum, |
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Locality: Theoretical structure |
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_database_code_amcsd 0013283 |
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5.6152 9.7264 8.8241 90 90 90 Cmc2_1 |
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atom x y z |
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Al1 .248552 .082842 .142078 |
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Al2 .5 -.166634 .347764 |
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Al3 .5 .166642 .459407 |
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Al4 0 -.165774 .141986 |
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O1 .248666 -.082906 .244430 |
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O2 -.228292 .257217 -.493410 |
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O3 0 .000015 -.475837 |
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O4 0 -.333349 .252289 |
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O5 0 .165747 .244509 |
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O6 .5 .014523 .006525 |
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H 0 .000005 -.086843 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Akdalaite |
|
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): |
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Structure and vibrational spectrum, |
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Locality: Theoretical structure |
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_database_code_amcsd 0013284 |
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5.6153 5.6153 8.8249 90 90 120 P31c |
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atom x y z |
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Al1 .165716 .331422 .364659 |
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Al2 2/3 1/3 .158910 |
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Al3 1/3 2/3 .047391 |
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O1 0 0 -.017474 |
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O2 -.485505 .028955 .000156 |
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O3 .331533 .165757 .262241 |
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O4 1/3 2/3 .254470 |
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H 0 0 .093526 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Akdalaite |
|
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, |
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Locality: Theoretical structure |
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_database_code_amcsd 0013285 |
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5.6153 5.6153 8.8247 90 90 120 P6_3mc |
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atom x y z |
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Al1 .165705 .331411 .364669 |
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Al2 2/3 1/3 .158910 |
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Al3 1/3 2/3 .047375 |
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O1 0 0 -.017476 |
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O2 -.485525 .028948 .000157 |
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O3 .331545 .165772 .262231 |
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O4 1/3 2/3 .254480 |
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H 0 0 .093535 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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