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【求助】做毕设用ms计算关于InN方面的，哪位大虾知道它的坐标（icsd参数）吗
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★ ★
zzy870720z(金币+2): 谢谢提供 2011-04-05 13:40:48
zzy870720z(金币+2): 谢谢提供 2011-04-05 13:40:48
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ICSD里面有三种结构，你要哪种？ *data for ICSD #157516 CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 157516 Rec Date 2008/02/01 Chem Name Indium Nitride - Nacl-type, Hp Structured In N Sum In1 N1 ANX AX D(calc) 8.62 Title Structural phase transformations of Ga N and In N under high pressure Author(s) Saib, S.;Bouarissa, N. Reference Physica B: Condensed Matter (Amsterdam, 152, 1988-) (2007), 387, 377-382 Unit Cell 4.63 4.63 4.63 90. 90. 90. Vol 99.25 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 3.273 3.273 3.273 60 60 60 24.813 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable above 9.42 GPa (calculated) Calculations with local density approximation (LDA) Calculation with generalized gradient approximation: a=4.71; stable above 11.84 GPa Structure calculated theoretically Structure type : NaCl X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H In 1 +3 4 a 0. 0. 0. 1. 0 N 1 -3 4 b 0.5 0.5 0.5 1. 0 *end for ICSD #157516 |
3楼2011-04-05 11:40:58
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zzy870720z(金币+1): 继续，谢谢 2011-04-05 13:41:05
zzy870720z(金币+1): 继续，谢谢 2011-04-05 13:41:05
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*data for ICSD #157515 CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 157515 Rec Date 2008/02/01 Chem Name Indium Nitride - Wurtzite-type Structured In N Sum In1 N1 ANX AX D(calc) 6.99 Title Structural phase transformations of Ga N and In N under high pressure Author(s) Saib, S.;Bouarissa, N. Reference Physica B: Condensed Matter (Amsterdam, 152, 1988-) (2007), 387, 377-382 Unit Cell 3.52 3.52 5.7024 90. 90. 120. Vol 61.19 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.52 3.52 5.702 90 90 120 61.189 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Undergoes a transition to the rocksalt structure at 10.86 GPa (calculated) Calculations with local density approximation (LDA) Calculation with generalized gradient approximation: a=3.58,c=5.7838; z(N)=0.3790; transition pressure = 12.47 GPa Structure calculated theoretically Structure type : ZnS(2H) X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H In 1 +3 2 b 0.3333 0.6667 0. 1. 0 N 1 -3 2 b 0.3333 0.6667 0.3788 1. 0 *end for ICSD #157515 |
4楼2011-04-05 11:41:15
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zzy870720z(金币+3): 谢谢提供下载 2011-04-05 13:41:16
jqb040789(金币+1): 2011-04-13 20:07:11
jqb040789(金币+5): 谢谢你的认真解答！ 2011-04-13 20:08:03
zzy870720z(金币+3): 谢谢提供下载 2011-04-05 13:41:16
jqb040789(金币+1): 2011-04-13 20:07:11
jqb040789(金币+5): 谢谢你的认真解答！ 2011-04-13 20:08:03
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*data for ICSD #157514 CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 157514 Rec Date 2008/02/01 Chem Name Indium Nitride - Zns-type Structured In N Sum In1 N1 ANX AX D(calc) 7.01 Title Structural phase transformations of Ga N and In N under high pressure Author(s) Saib, S.;Bouarissa, N. Reference Physica B: Condensed Matter (Amsterdam, 152, 1988-) (2007), 387, 377-382 Unit Cell 4.96 4.96 4.96 90. 90. 90. Vol 122.02 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 3.507 3.507 3.507 60 60 60 30.506 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Undergoes a transition to the rocksalt structure at 9.42 GPa (calculated) Calculations with local density approximation (LDA) Calculation with generalized gradient approximation: a=5.04; transition pressure = 11.84 GPa Structure calculated theoretically Structure type : ZnS(cF8) X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H In 1 +3 4 a 0. 0. 0. 1. 0 N 1 -3 4 c 0.250 0.250 0.250 1. 0 *end for ICSD #157514 [ Last edited by icyspace on 2011-4-5 at 11:43 ] |
5楼2011-04-05 11:41:24
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