24小时热门版块排行榜

返回列表

M3108

新虫 (初入文坛)

应助: 1 (幼儿园)
金币: 123.1
红花: 1
帖子: 40
在线: 17小时
虫号: 3244599
注册: 2014-05-30
专业: 无机非金属材料

[求助] JCPDS卡片没有原子具体坐标怎么办已有1人参与

各位大神，小弟新学习Material Studio，建立晶体模型需要用到具体的原子坐标，但是Jade导出的JCPDS卡片和txt文件里都没有，应该怎么查找呢？

PDF#39-0354: QM=Common(+); d=Densitometer; I=(Unknown)
Herzenbergite, syn
SnS
Radiation=CuKa1 Lambda=1.5406 Filter=
Calibration= 2T=22.011-83.569 I/Ic(RIR)=
Ref: Level-1 PDF

Orthorhombic,  Pbnm(62) Z=4 mp=
CELL: 4.3291 x 11.1923 x 3.9838 <90.0 x 90.0 x 90.0> P.S=
Density(c)=5.187 Density(m)= Mwt= Vol=193.0
Ref: Ibid.

Strong Lines: 2.84/X  2.93/7  3.24/7  3.42/5  1.99/5  2.80/5  2.31/5  1.88/5

2-Theta d(?) I(f)  ( h k l) Theta  1/(2d) 2pi/d  n^2
22.011  4.0350 40.0  ( 1 1 0)  11.005  0.1239  1.5572
26.009  3.4230 50.0  ( 1 2 0)  13.005  0.1461  1.8356
27.472  3.2440 65.0  ( 0 2 1)  13.736  0.1541  1.9369
30.473  2.9310 70.0  ( 1 0 1)  15.237  0.1706  2.1437
31.531  2.8350  100.0  ( 1 1 1)  15.766  0.1764  2.2163
31.971  2.7970 50.0  ( 0 4 0)  15.986  0.1788  2.2464
39.045  2.3050 50.0  ( 1 3 1)  19.523  0.2169  2.7259
39.329  2.2890 6.0  ( 0 4 1)  19.665  0.2184  2.7449
41.683  2.1650 3.0  ( 2 0 0)  20.842  0.2309  2.9022
42.506  2.1250 25.0  ( 2 1 0)  21.253  0.2353  2.9568
44.738  2.0240 35.0  ( 1 4 1)  22.369  0.2470  3.1043
45.495  1.9921 50.0  ( 0 0 2)  22.747  0.2510  3.1541
48.509  1.8751 45.0  ( 2 1 1)  24.255  0.2667  3.3509
51.086  1.7864 25.0  ( 1 1 2)  25.543  0.2799  3.5172
51.311  1.7791 35.0  ( 1 5 1)  25.656  0.2810  3.5317
53.147  1.7219 40.0  ( 1 2 2)  26.573  0.2904  3.6490
53.441  1.7131 17.0  ( 1 6 0)  26.721  0.2919  3.6677
54.072  1.6946 19.0  ( 2 3 1)  27.036  0.2951  3.7078
54.255  1.6893 16.0  ( 0 6 1)  27.128  0.2960  3.7194
56.675  1.6228 35.0  ( 0 4 2)  28.337  0.3081  3.8718
59.340  1.5561 8.0  ( 2 5 0)  29.670  0.3213  4.0378
60.928  1.5193 4.0  ( 1 4 2)  30.464  0.3291  4.1356
63.390  1.4661 7.0  ( 2 0 2)  31.695  0.3410  4.2856
64.004  1.4535 30.0  ( 2 1 2)  32.002  0.3440  4.3228
64.197  1.4496 22.0  ( 2 5 1)  32.098  0.3449  4.3344
66.370  1.4073 9.0  ( 1 5 2)  33.185  0.3553  4.4647
66.563  1.4037 12.0  ( 1 7 1)  33.281  0.3562  4.4762
66.810  1.3991 11.0  ( 0 8 0)  33.405  0.3574  4.4909
68.743  1.3644 20.0  ( 2 3 2)  34.371  0.3665  4.6051
69.758  1.3470 2.0  ( 3 1 1)  34.879  0.3712  4.6646
71.394  1.3201 6.0  ( 0 8 1)  35.697  0.3788  4.7596
72.744  1.2989 11.0  ( 1 6 2)  36.372  0.3849  4.8373
73.195  1.2920 8.0  ( 0 2 3)  36.598  0.3870  4.8631
73.586  1.2861 7.0  ( 2 7 0)  36.793  0.3888  4.8855
77.840  1.2261 8.0  ( 2 5 2)  38.920  0.4078  5.1245
78.242  1.2208 9.0  ( 3 4 1)  39.121  0.4096  5.1468
79.708  1.2020 8.0  ( 1 3 3)  39.854  0.4160  5.2273
80.253  1.1952 6.0  ( 1 9 0)  40.127  0.4183  5.2570
83.033  1.1621 5.0  ( 3 1 2)  41.516  0.4303  5.4068
83.569  1.1560 12.0  ( 1 4 3)  41.785  0.4325  5.4353

万分感谢！

回复此楼