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Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
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Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 2.0 GPa |
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_database_code_amcsd 0009052 |
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4.374 9.39 2.833 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0452 .8558 .25 .002 |
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O1 .7104 .1994 .25 .002 |
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O2 .199 .0536 .25 .003 |
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H .40 .10 .25 .03 |
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Diaspore |
|
Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
| |
Physics and Chemistry of Minerals 34 (2007) 145-157 |
|
High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 3.41 GPa |
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_database_code_amcsd 0009053 |
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4.354 9.369 2.8281 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0448 .8568 .25 .009 |
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O1 .709 .200 .25 .009 |
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O2 .200 .055 .25 .008 |
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H .39 .10 .25 .03 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
| |
Physics and Chemistry of Minerals 34 (2007) 145-157 |
|
High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 4.89 GPa |
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_database_code_amcsd 0009054 |
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4.335 9.34 2.820 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0451 .8563 .25 .004 |
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O1 .7080 .198 .25 .004 |
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O2 .2010 .053 .25 .004 |
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H .39 .10 .25 .05 |
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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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Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
| |
Physics and Chemistry of Minerals 34 (2007) 145-157 |
|
High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 5.71 GPa |
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_database_code_amcsd 0009055 |
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4.328 9.336 2.818 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0452 .8568 .25 .003 |
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O1 .7080 .198 .25 .003 |
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O2 .2008 .054 .25 .004 |
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H .38 .11 .25 .09 |
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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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Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
| |
Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 7.1 GPa |
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_database_code_amcsd 0009056 |
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4.315 9.32 2.812 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0447 .8572 .25 .003 |
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O1 .7069 .1975 .25 .004 |
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O2 .2005 .0535 .25 .004 |
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H .35 .12 .25 .03 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Murdochite |
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Winkler B, Chall M, Pickard C J, Milman V, White J |
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Acta Crystallographica B56 (2000) 22-26 |
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Structure of Cu6PbO8 |
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Note: these are model structure derived from quantum calculations |
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This model appears to be the stable phase at ambient conditions |
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_database_code_amcsd 0009907 |
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9.314 9.314 9.314 90 90 90 Fm3m |
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atom x y z |
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Pb 0 0 0 |
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Cu .25 .25 0 |
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O .145 .145 .145 |
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| Download AMC data (View Text File)
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Murdochite |
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Winkler B, Chall M, Pickard C J, Milman V, White J |
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Acta Crystallographica B56 (2000) 22-26 |
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Structure of Cu6PbO8 |
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Note: these are model structure derived from quantum calculations |
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This model appears to be the stable phase at high pressure |
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_database_code_amcsd 0009908 |
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8.623 8.623 8.623 90 90 90 Fm-3m |
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atom x y z |
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Pb 0 0 0 |
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Cu 0 .25 .25 |
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O1 .25 .25 .25 |
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O2 .252 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Krutaite |
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Milman V |
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Acta Crystallographica B58 (2002) 437-447 |
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Klockmannite, CuSe: structure, properties and phase stability from ab initio |
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modeling |
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Locality: hypothetical structure calculated using DFT |
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_database_code_amcsd 0009925 |
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6.119 6.119 6.119 90 90 90 Pa3 |
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atom x y z |
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Cu 0 0 0 |
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Se .3904 .3904 .3904 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Umangite |
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Milman V |
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Acta Crystallographica B58 (2002) 437-447 |
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Klockmannite, CuSe: structure, properties and phase stability from ab initio |
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modeling |
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Locality: hypothetical structure calculated using DFT |
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_database_code_amcsd 0009926 |
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6.308 6.308 4.350 90 90 90 P-42_1m |
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atom x y z |
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Cu1 0 0 0 |
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Cu2 .6430 .8570 .2475 |
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Se .2655 .7655 .2586 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Walstromite |
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Joswig W, Paulus E F, Winkler B, Milman V |
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Zeitschrift fur Kristallographie 218 (2003) 811-818 |
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The crystal structure of CaSiO3-walstromite, a special isomorph of wollastonite-II |
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_database_code_amcsd 0011105 |
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6.596 9.223 6.554 83.75 77.28 70.07 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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Ca1 .7566 .0014 .7369 .009 .008 .008 .008 -.003 .001 .000 |
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Ca2 .9256 .3345 .5716 .008 .008 .009 .008 -.004 .000 .000 |
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Ca3 .2790 .3531 .9186 .012 .012 .008 .013 -.004 .002 -.002 |
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Si1 .4771 .3027 .4540 .008 .006 .008 .009 -.003 .002 .000 |
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Si2 .7234 .0154 .2279 .007 .007 .008 .007 -.002 .001 .000 |
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Si3 .8382 .2941 .1024 .008 .009 .008 .007 -.004 .001 .000 |
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O1 .2315 .4054 .5401 .010 .005 .009 .013 -.001 .001 .001 |
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O2 .6143 .2649 .6385 .010 .010 .011 .010 -.004 .000 -.001 |
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O3 .4918 .1381 .3597 .011 .007 .012 .013 -.003 .001 .001 |
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O4 .6535 -.0976 .1129 .010 .011 .009 .010 -.004 -.001 -.002 |
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O5 .8990 -.0589 .3728 .010 .010 .010 .010 -.003 .000 .000 |
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O6 .8069 .1344 .0418 .010 .009 .009 .010 -.004 .001 -.001 |
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O7 .8815 .4069 -.0914 .011 .012 .012 .007 -.005 -.001 .001 |
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O8 .0301 .2567 .2317 .012 .013 .012 .008 -.004 .001 -.001 |
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O9 .5951 .3870 .2463 .012 .011 .007 .014 -.003 .003 .001 |
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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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