he.nff

利用matlab计算晶体结构的x射线衍射图谱

E(eV)	f1	f2
10.0000	-9999.	0.951230E-16
10.1617	-9999.	0.966615E-16
10.3261	-9999.	0.982249E-16
10.4931	-9999.	0.998136E-16
10.6628	-9999.	0.101428E-15
10.8353	-9999.	0.103069E-15
11.0106	-9999.	0.104736E-15
11.1886	-9999.	0.106430E-15
11.3696	-9999.	0.108151E-15
11.5535	-9999.	0.109900E-15
11.7404	-9999.	0.111678E-15
11.9303	-9999.	0.113484E-15
12.1232	-9999.	0.115320E-15
12.3193	-9999.	0.117185E-15
12.5186	-9999.	0.119080E-15
12.7210	-9999.	0.121006E-15
12.9268	-9999.	0.122964E-15
13.1359	-9999.	0.124952E-15
13.3483	-9999.	0.126973E-15
13.5642	-9999.	0.129027E-15
13.7836	-9999.	0.131114E-15
14.0066	-9999.	0.133235E-15
14.2331	-9999.	0.135390E-15
14.4633	-9999.	0.137579E-15
14.6973	-9999.	0.139805E-15
14.9350	-9999.	0.142066E-15
15.1765	-9999.	0.144364E-15
15.4220	-9999.	0.146699E-15
15.6714	-9999.	0.149071E-15
15.9249	-9999.	0.151483E-15
16.1825	-9999.	0.153933E-15
16.4442	-9999.	0.156422E-15
16.7102	-9999.	0.158952E-15
16.9805	-9999.	0.161523E-15
17.2551	-9999.	0.164136E-15
17.5342	-9999.	0.166791E-15
17.8178	-9999.	0.169488E-15
18.1060	-9999.	0.172230E-15
18.3989	-9999.	0.175015E-15
18.6964	-9999.	0.177846E-15
18.9988	-9999.	0.180723E-15
19.3061	-9999.	0.183646E-15
19.6184	-9999.	0.186616E-15
19.9357	-9999.	0.189634E-15
20.2582	-9999.	0.192702E-15
20.5858	-9999.	0.195818E-15
20.9188	-9999.	0.198986E-15
21.2571	-9999.	0.202204E-15
21.6009	-9999.	0.205474E-15
21.9503	-9999.	0.208798E-15
22.3053	-9999.	0.212175E-15
22.6661	-9999.	0.215607E-15
23.0327	-9999.	0.219094E-15
23.4053	-9999.	0.222638E-15
23.7838	-9999.	0.226239E-15
24.1685	-9999.	0.229898E-15
24.5000	-9999.	0.233051E-15
24.7000	-9999.	2.76823	
24.9566	-9999.	2.74626	
25.3603	-9999.	2.71250	
25.7705	-9999.	2.67915	
26.1873	-9999.	2.64621	
26.6109	-9999.	2.61368	
27.0413	-9999.	2.58155	
27.4786	-9999.	2.54981	
27.9231	-9999.	2.51846	
28.3747	-9999.	2.48750	
28.8337	-9999.	2.45692	
29.3000	0.267470	2.42672	
29.7739	0.362843	2.39689	
30.2555	0.451234	2.36853	
30.7449	0.534067	2.34051	
31.2421	0.611945	2.31282	
31.7475	0.685527	2.28545	
32.2609	0.755443	2.25841	
32.7827	0.822211	2.23169	
33.3130	0.887846	2.20529	
33.8518	0.951922	2.17643	
34.3993	1.01126	2.14429	
34.9557	1.06605	2.11264	
35.5211	1.11755	2.08145	
36.0956	1.16625	2.05072	
36.6794	1.21249	2.02044	
37.2727	1.25652	1.99061	
37.8755	1.29857	1.96122	
38.4882	1.33882	1.93227	
39.1107	1.37746	1.90374	
39.7432	1.41467	1.87564	
40.3861	1.45070	1.84795	
41.0393	1.48603	1.82066	
41.7031	1.52089	1.79233	
42.3776	1.55372	1.76283	
43.0630	1.58406	1.73381	
43.7595	1.61289	1.70527	
44.4673	1.64032	1.67720	
45.1865	1.66651	1.64959	
45.9174	1.69154	1.62244	
46.6600	1.71551	1.59573	
47.4147	1.73847	1.56946	
48.1816	1.76048	1.54363	
48.9609	1.78155	1.51822	
49.7528	1.80162	1.49323	
50.5576	1.82066	1.46914	
51.3753	1.83934	1.44608	
52.2062	1.85796	1.42339	
53.0506	1.87622	1.40105	
53.9087	1.89417	1.37907	
54.7806	1.91185	1.35743	
55.6667	1.92933	1.33612	
56.5670	1.94669	1.31516	
57.4820	1.96406	1.29452	
58.4117	1.98163	1.27420	
59.3564	1.99969	1.25421	
60.3165	2.01823	1.23453	
61.2921	2.04407	1.21515	
62.2834	2.06855	1.18262	
63.2908	2.08356	1.15072	
64.3145	2.09590	1.11968	
65.3547	2.10574	1.08948	
66.4118	2.11331	1.06009	
67.4859	2.11846	1.03150	
68.5775	2.11942	1.00367	
69.6867	2.11942	0.984085	
70.8138	2.12233	0.965555	
71.9591	2.12643	0.947372	
73.1230	2.13093	0.929534	
74.3057	2.13567	0.912031	
75.5076	2.14055	0.894858	
76.7289	2.14552	0.878008	
77.9699	2.15055	0.861474	
79.2310	2.15565	0.845254	
80.5125	2.16086	0.829337	
81.8147	2.16625	0.813721	
83.1380	2.17187	0.798399	
84.4827	2.17877	0.783365	
85.8491	2.18648	0.766782	
87.2377	2.19271	0.747865	
88.6487	2.19719	0.729416	
90.0825	2.20071	0.711421	
91.5395	2.20348	0.693871	
93.0201	2.20554	0.676753	
94.5246	2.20703	0.660057	
96.0535	2.20503	0.643774	
97.6071	2.20321	0.634306	
99.1858	2.21029	0.626245	
100.790	2.21897	0.610238	
102.420	2.22247	0.592700	
104.077	2.22456	0.576422	
105.760	2.22622	0.560590	
107.471	2.22730	0.545193	
109.209	2.22795	0.530220	
110.975	2.22825	0.515658	
112.770	2.22826	0.501495	
114.594	2.22802	0.487721	
116.448	2.22759	0.474327	
118.331	2.22699	0.461300	
120.245	2.22627	0.448630	
122.190	2.22547	0.436308	
124.166	2.22468	0.424326	
126.175	2.22415	0.412671	
128.215	2.22353	0.400327	
130.289	2.22227	0.388289	
132.397	2.22070	0.376612	
134.538	2.21894	0.365286	
136.714	2.21702	0.354301	
138.925	2.21502	0.343646	
141.172	2.21300	0.333312	
143.456	2.21116	0.323288	
145.776	2.20922	0.312726	
148.134	2.20672	0.302492	
150.530	2.20396	0.292593	
152.964	2.20099	0.283018	
155.439	2.19784	0.273756	
157.953	2.19452	0.264798	
160.507	2.19093	0.256133	
163.103	2.18694	0.247841	
165.742	2.18298	0.240850	
168.422	2.17956	0.234056	
171.146	2.17636	0.227455	
173.915	2.17331	0.221039	
176.727	2.17038	0.214804	
179.586	2.16759	0.208745	
182.491	2.16507	0.202828	
185.442	2.16258	0.196671	
188.442	2.15987	0.190702	
191.489	2.15714	0.184913	
194.587	2.15442	0.179300	
197.734	2.15170	0.173858	
200.932	2.14900	0.168581	
204.182	2.14632	0.163464	
207.485	2.14366	0.158502	
210.840	2.14103	0.153691	
214.251	2.13843	0.149026	
217.716	2.13587	0.144503	
221.237	2.13334	0.140116	
224.816	2.13086	0.135862	
228.452	2.12841	0.131736	
232.147	2.12601	0.127734	
235.902	2.12366	0.123855	
239.717	2.12136	0.120093	
243.595	2.11912	0.116446	
247.535	2.11695	0.112909	
251.538	2.11487	0.109480	
255.607	2.11291	0.106155	
259.741	2.11132	0.102930	
263.942	2.11022	0.994029E-01
268.211	2.10794	0.941967E-01
272.549	2.10459	0.908527E-01
276.957	2.10213	0.879361E-01
281.437	2.09979	0.850658E-01
285.989	2.09752	0.822728E-01
290.615	2.09531	0.795694E-01
295.315	2.09315	0.769556E-01
300.092	2.09103	0.744264E-01
304.945	2.08896	0.719808E-01
309.878	2.08693	0.696165E-01
314.890	2.08493	0.673286E-01
319.983	2.08298	0.651156E-01
325.158	2.08107	0.629754E-01
330.418	2.07919	0.609068E-01
335.762	2.07736	0.589059E-01
341.192	2.07556	0.569701E-01
346.711	2.07380	0.550978E-01
352.319	2.07207	0.532873E-01
358.017	2.07038	0.515374E-01
363.808	2.06873	0.498434E-01
369.692	2.06712	0.482049E-01
375.672	2.06554	0.466205E-01
381.748	2.06401	0.450888E-01
387.922	2.06252	0.435958E-01
394.197	2.06106	0.421268E-01
400.573	2.05962	0.406931E-01
407.052	2.05819	0.393032E-01
413.635	2.05679	0.379631E-01
420.326	2.05541	0.366677E-01
427.124	2.05405	0.354162E-01
434.032	2.05273	0.342073E-01
441.052	2.05142	0.330398E-01
448.186	2.05015	0.319128E-01
455.435	2.04890	0.308267E-01
462.802	2.04767	0.297797E-01
470.287	2.04648	0.287692E-01
477.894	2.04531	0.277928E-01
485.623	2.04417	0.268495E-01
493.478	2.04305	0.259383E-01
501.459	2.04196	0.250583E-01
509.570	2.04090	0.242080E-01
517.812	2.03986	0.233872E-01
526.187	2.03884	0.225968E-01
534.698	2.03785	0.218376E-01
543.346	2.03688	0.211062E-01
552.134	2.03595	0.203995E-01
561.065	2.03505	0.196897E-01
570.139	2.03415	0.189948E-01
579.361	2.03326	0.183411E-01
588.732	2.03239	0.177148E-01
598.254	2.03155	0.171129E-01
607.930	2.03074	0.165319E-01
617.763	2.02994	0.159706E-01
627.755	2.02918	0.154266E-01
637.908	2.02845	0.148835E-01
648.226	2.02772	0.143347E-01
658.711	2.02698	0.137903E-01
669.365	2.02624	0.132667E-01
680.191	2.02548	0.128070E-01
691.193	2.02476	0.123966E-01
702.372	2.02410	0.120090E-01
713.733	2.02347	0.116123E-01
725.277	2.02285	0.112146E-01
737.008	2.02224	0.108303E-01
748.928	2.02165	0.104593E-01
761.042	2.02107	0.101010E-01
773.351	2.02050	0.975343E-02
785.859	2.01995	0.941479E-02
798.570	2.01942	0.908546E-02
811.486	2.01889	0.876776E-02
824.611	2.01837	0.846090E-02
837.949	2.01787	0.816451E-02
851.502	2.01737	0.788252E-02
865.274	2.01689	0.761410E-02
879.269	2.01642	0.735815E-02
893.491	2.01597	0.711087E-02
907.943	2.01553	0.687187E-02
922.628	2.01510	0.664090E-02
937.551	2.01469	0.641889E-02
952.715	2.01429	0.620460E-02
968.124	2.01389	0.599768E-02
983.783	2.01351	0.579768E-02
999.695	2.01315	0.560349E-02
1015.86	2.01279	0.541492E-02
1032.29	2.01244	0.522484E-02
1048.99	2.01210	0.504261E-02
1065.96	2.01177	0.486804E-02
1083.20	2.01144	0.469946E-02
1100.72	2.01113	0.453673E-02
1118.52	2.01082	0.437964E-02
1136.61	2.01051	0.422801E-02
1155.	2.01022	0.408163E-02
1173.68	2.00994	0.394032E-02
1192.66	2.00966	0.380385E-02
1211.95	2.00939	0.367215E-02
1231.55	2.00912	0.354507E-02
1251.47	2.00886	0.342352E-02
1271.72	2.00861	0.330743E-02
1292.29	2.00837	0.319685E-02
1313.19	2.00813	0.308992E-02
1334.43	2.00790	0.298659E-02
1356.01	2.00768	0.288676E-02
1377.94	2.00747	0.279024E-02
1400.23	2.00726	0.269692E-02
1422.88	2.00705	0.260671E-02
1445.89	2.00686	0.251952E-02
1469.28	2.00667	0.243458E-02
1493.04	2.00649	0.235152E-02
1517.19	2.00631	0.226698E-02
1541.73	2.00613	0.218491E-02
1566.67	2.00596	0.210584E-02
1592.01	2.00579	0.202959E-02
1617.76	2.00563	0.195614E-02
1643.92	2.00547	0.188542E-02
1670.51	2.00531	0.181712E-02
1697.53	2.00516	0.175132E-02
1724.99	2.00501	0.168795E-02
1752.89	2.00487	0.162588E-02
1781.24	2.00473	0.156576E-02
1810.05	2.00460	0.150761E-02
1839.32	2.00446	0.145162E-02
1869.07	2.00433	0.139770E-02
1899.30	2.00421	0.134578E-02
1930.02	2.00408	0.129580E-02
1961.24	2.00396	0.124768E-02
1992.96	2.00385	0.120133E-02
2025.20	2.00374	0.115724E-02
2057.95	2.00363	0.111375E-02
2091.24	2.00352	0.107178E-02
2125.06	2.00342	0.103129E-02
2159.43	2.00331	0.992242E-03
2194.36	2.00322	0.954583E-03
2229.85	2.00312	0.918257E-03
2265.92	2.00303	0.883244E-03
2302.57	2.00294	0.849488E-03
2339.81	2.00285	0.816939E-03
2377.66	2.00276	0.785565E-03
2416.11	2.00268	0.755334E-03
2455.19	2.00260	0.726220E-03
2494.90	2.00252	0.698159E-03
2535.26	2.00244	0.671108E-03
2576.26	2.00237	0.645079E-03
2617.93	2.00229	0.619993E-03
2660.27	2.00222	0.595853E-03
2703.30	2.00215	0.572612E-03
2747.03	2.00209	0.550216E-03
2791.46	2.00202	0.528679E-03
2836.61	2.00196	0.507958E-03
2882.49	2.00190	0.488010E-03
2929.11	2.00184	0.468829E-03
2976.48	2.00178	0.450387E-03
3024.63	2.00172	0.432633E-03
3073.55	2.00167	0.415595E-03
3123.26	2.00161	0.399184E-03
3173.78	2.00156	0.383415E-03
3225.11	2.00151	0.368279E-03
3277.27	2.00146	0.353746E-03
3330.28	2.00141	0.339766E-03
3384.15	2.00137	0.326349E-03
3438.88	2.00132	0.313472E-03
3494.50	2.00128	0.301111E-03
3551.02	2.00124	0.289253E-03
3608.46	2.00119	0.277876E-03
3666.82	2.00115	0.266965E-03
3726.13	2.00111	0.256505E-03
3786.40	2.00108	0.246479E-03
3847.64	2.00104	0.236873E-03
3909.87	2.00100	0.227671E-03
3973.11	2.00097	0.218857E-03
4037.38	2.00094	0.210456E-03
4102.68	2.00090	0.202354E-03
4169.03	2.00087	0.194569E-03
4236.46	2.00084	0.187095E-03
4304.98	2.00081	0.179915E-03
4374.62	2.00078	0.173016E-03
4445.37	2.00075	0.166391E-03
4517.27	2.00073	0.160023E-03
4590.33	2.00070	0.153908E-03
4664.58	2.00068	0.148032E-03
4740.03	2.00065	0.142385E-03
4816.69	2.00063	0.136961E-03
4894.60	2.00060	0.131745E-03
4973.77	2.00058	0.126734E-03
5054.21	2.00056	0.121919E-03
5135.96	2.00054	0.117291E-03
5219.03	2.00052	0.112845E-03
5303.44	2.00050	0.108569E-03
5389.22	2.00048	0.104459E-03
5476.39	2.00046	0.100509E-03
5564.97	2.00044	0.967114E-04
5654.98	2.00042	0.930583E-04
5746.44	2.00040	0.895479E-04
5839.39	2.00039	0.861710E-04
5933.83	2.00037	0.829271E-04
6029.81	2.00036	0.798013E-04
6127.33	2.00034	0.768045E-04
6226.44	2.00033	0.739192E-04
6327.15	2.00031	0.711412E-04
6429.48	2.00030	0.684727E-04
6533.48	2.00028	0.659050E-04
6639.15	2.00027	0.634339E-04
6746.54	2.00026	0.610575E-04
6855.65	2.00025	0.587721E-04
6966.54	2.00023	0.565742E-04
7079.22	2.00022	0.544591E-04
7193.72	2.00021	0.524244E-04
7310.07	2.00020	0.504667E-04
7428.31	2.00019	0.485830E-04
7548.45	2.00018	0.467709E-04
7670.54	2.00017	0.450273E-04
7794.61	2.00016	0.433495E-04
7920.68	2.00015	0.417344E-04
8048.79	2.00014	0.401808E-04
8178.98	2.00013	0.386851E-04
8311.26	2.00012	0.372463E-04
8445.69	2.00012	0.358607E-04
8582.29	2.00011	0.345279E-04
8721.11	2.00010	0.332444E-04
8862.16	2.00009	0.320095E-04
9005.50	2.00008	0.308211E-04
9151.16	2.00008	0.296762E-04
9299.17	2.00007	0.285749E-04
9449.58	2.00006	0.275144E-04
9602.42	2.00006	0.264930E-04
9757.73	2.00005	0.255105E-04
9915.55	2.00005	0.245639E-04
10075.9	2.00004	0.236529E-04
10238.9	2.00003	0.227757E-04
10404.5	2.00003	0.219312E-04
10572.8	2.00002	0.211180E-04
10743.8	2.00002	0.203350E-04
10917.6	2.00001	0.195811E-04
11094.2	2.00001	0.188551E-04
11273.6	2.00000	0.181560E-04
11455.9	2.00000	0.174828E-04
11641.2	1.99999	0.168345E-04
11829.5	1.99999	0.162102E-04
12020.8	1.99999	0.156091E-04
12215.3	1.99998	0.150301E-04
12412.8	1.99998	0.144725E-04
12613.6	1.99997	0.139355E-04
12817.6	1.99997	0.134184E-04
13025.0	1.99997	0.129203E-04
13235.6	1.99996	0.124406E-04
13449.7	1.99996	0.119786E-04
13667.2	1.99996	0.115336E-04
13888.3	1.99995	0.111051E-04
14112.9	1.99995	0.106923E-04
14341.2	1.99995	0.102948E-04
14573.1	1.99994	0.991188E-05
14808.9	1.99994	0.954309E-05
15048.4	1.99994	0.918789E-05
15291.8	1.99994	0.884577E-05
15539.1	1.99993	0.851627E-05
15790.4	1.99993	0.819889E-05
16045.8	1.99993	0.789321E-05
16305.4	1.99993	0.759879E-05
16569.1	1.99992	0.731522E-05
16837.1	1.99992	0.704210E-05
17109.4	1.99992	0.677905E-05
17386.1	1.99992	0.652570E-05
17667.4	1.99992	0.628168E-05
17953.1	1.99991	0.604668E-05
18243.5	1.99991	0.582034E-05
18538.6	1.99991	0.560236E-05
18838.4	1.99991	0.539242E-05
19143.1	1.99991	0.519025E-05
19452.7	1.99990	0.499555E-05
19767.4	1.99990	0.480804E-05
20087.1	1.99990	0.474564E-05
20412.0	1.99990	0.455916E-05
20742.1	1.99990	0.438013E-05
21077.6	1.99990	0.420822E-05
21418.5	1.99989	0.404316E-05
21765.0	1.99989	0.388467E-05
22117.0	1.99989	0.373247E-05
22474.7	1.99989	0.358632E-05
22838.2	1.99989	0.344596E-05
23207.6	1.99989	0.331117E-05
23583.0	1.99989	0.318171E-05
23964.4	1.99989	0.305738E-05
24352.0	1.99989	0.293795E-05
24745.9	1.99988	0.282325E-05
25146.2	1.99988	0.271307E-05
25552.9	1.99988	0.260724E-05
25966.2	1.99988	0.250558E-05
26386.1	1.99988	0.240791E-05
26812.9	1.99988	0.231409E-05
27246.6	1.99988	0.222396E-05
27687.3	1.99988	0.213737E-05
28135.1	1.99988	0.205418E-05
28590.2	1.99988	0.197425E-05
29052.6	1.99988	0.189745E-05
29522.5	1.99987	0.182367E-05
30000.0	1.99987	0.175277E-05