Äîêóìåíò âçÿò èç êýøà ïîèñêîâîé ìàøèíû. Àäðåñ îðèãèíàëüíîãî äîêóìåíòà : http://cryst.geol.msu.ru/literature/kurs/2014_03_budanov.pdf Äàòà èçìåíåíèÿ: Fri Apr 11 08:30:45 2014 Äàòà èíäåêñèðîâàíèÿ: Sun Apr 10 00:03:26 2016 Êîäèðîâêà:

..





La ­ Nd La ­ Nd borates orthorhombic borates crystal structures theoretical modeling

: , .. : , .. : , ..

2014



1. 1.1. 1.2 GULP 1.3 TOPOS 2. 2.1. 2.2. ­ 3. . LaBO3 NdBO3 3.1. 3.2. 3.3 TOPOS 27 27 29 31 33 34 38 3 4 5 5 7 9 10 10 22

2



. . . , . , . . , . , .. , . . 12-05-00809- « », 12 -0500983- « - ». « » (http://parallel.ru/cluster). « » 3 7 2014 .. TOPOS . TOPOS : 1) ; 2) .
3


:
1) . 2) GULP 4.0. 3) . 4) LaBO3 NdBO3. 5) TOPOS ( . « »). .

4


1.
1.1.
. . . ( ), ( ). , . . , , , . : . , , . , . , . . . (
5


). E (E E = E E
+ )

(E): (1.1) (1.2)

E



. ij+ ijk+ ...
ij i j k

E
ij

=

- ,

ijk

- ;

. (E) (1.1) () T. E , : E(, T) =1/2h + h /(exp(h/kT) - 1) (1.3) h - , k - , - . (1.3) , ( ) - . , .. , T 0 G =
+PV (1.2),

: (1.4)

­TS

, . , E




T = 0 . , E


. [ . ., 2009] , . , , U (, ). E (, ). , , E L (, ).


6


1.2. GULP
, . , WMIN, EMIN, METAPOCS, PLUTO, CASCADE, GULP . . . : , , (15-20 å). , . -. GULP [Gale, Rohl, 2003]. . : 1) ­ , (conjugate gradients) (rfo). 2) , . 3) . 4) P-T . 5) . 6) : , , , , . , - . 7) : , . 8) (electronegativity equilization model); 9) .
7


, , , , . GULP [.., 2012].

8


1.3. TOPOS
.. .. TOPOS [Blatov V.A., Proserpio D.M., 2013]. . TOPOS : 1) . TOPOS. 2) . AutoCN . . 3) IsoCryst . 4) ADS . , . 5) TTD, TTO TTR. . 6) Dirichlet. . 7) . 8) . 9) .

9


2.
2.1.
30- , , . , . BO3 -=1,37 Be2BO3(OH) [Zachariasen, 1931], ScBO3 YBO3 [Goldschmidt, Hauptmann, 1932]. CaB2O4 [Zachariasen, Ziegler, 1932] , , KBO2 [Zachariasen, 1937] NaBO2 [Fang, 1938]. 1938 , B-O=1,47 ­ , [Zachariasen, 1938]. [Takeuchi, 1952]. 1970- , , . («comparative») [Hanzen, 1977; Hazen, Finger, 1982; , 1973; 1984; 1990; Hightemperature.., 2000]. , , , (, [Brown, Prewitt, 1973], [Cameron, Sueno, Prewitt et al., 1973; Yang, Ghose, 1995; .], [Kihara, 1990; Glinnemann, King, Schulz et al., 1992]), [.., 1987; Redfern, 2000] . [Hazen, Finger, 1982; High-temperature.., 2000]. . . : . . C2/ (NdAl3(BO3)4) [, 1980] . . 2 (GdAl3(BO3)4) [, 1981]. . [, , 1983].

10


. , , , [., , , 1988]. , , , . , , , . . : (,)3 (,)4 (. 2).

. 2. () () 3 4 [Nowogrocki, Penin, Tauboul, 2003]. 0-0 2.08--2.52 2.36 ; - 2.70 . -- (114--126°) (104--115°) 10--12°. . <--> 120°, , --, h , ; h, , . . . , , , . () , - 1 (. 3), 1(. 3).

11


. 3. . - ( ); - ( ); - ( ). [Christ, 1960] , , [Christ, Clark, 1977] : [Christ, Clark, 1977] - . . 1966 . , , , , (. 3). ­ Sr[B69(OH)2] ·3H2 (Clark, 1963; 1964), Mg[B67(OH)6]·22 [Dal Negro, Ungaretti, Sabelli, 1971], [69()2] ·3H2) [Erd, McAllister, Visidis, 1961], SrB47 [Perloff, Block, 1966] PbB47 [Perloff, Block, 1966; Corker, Glazer, 1996]. - 2/3 (. 3). -, Sr[B69(OH)2] · 3H2 [Clark, 1963; 1964]. , , 2 (. 4) -ZnB47 [Huppertz, Heymann, 2003], K2Mg[B67(OH)6]2·42 (Liu, Li L., Li J., Hu, 2005), Sr[B69(OH)2] ·3H2 -[36], SrB407 . .

12


. 4. . - 3, 4 -ZnB47; - 4 -Mg3ClB713. - 1.51--1.56 - 1.476 [Hawthorne, Burns, Grice, 1996]. , -ZnB47 - 3 1.549, 1.549 1.562 A [Huppertz, Heymann, 2003], , [Brese, O'Keeffe, 1991], 0.62, 0.62 0.60 . ., , 1.84 . .; Rb2Co[B67(OH)6]2·4H2 [Tao, Lixia, Shuping et al., 2003] - 1.531, 1.513 1.551 , 0.65, 0.68 0.62 . ., 1.95 . . . . (1971), 100 : ( ) , -- - . , , , . 340 [ . ., . ., 1983] , (65 %), , ( ), . . . [ . ., . ., 1983], .
13




3



4



. (1960) : 4 . . - [Krogh-Moe, 1962b; 1965a] : , , 0--50 . % ; 2:223 , 2 . , (1977) , , , , . [Becker, 2001], , , . [Becker, 2001],
4

.

. , B23-I [Gurr et al., 1970], 700 ° 15 , 3-, 23-II, 1200 ° 65 , (. . 3.58, ) [Prewitt, Shannon, 1968]. , a-LiB02 [Zachariasen, 1964], , , , 24 (I), , -LiB2 [Marezio, Remeika, 1966], 950 ° 15 , . 24 (. 5) [Marezio, Plettinger, Zachariasen, 1963b; , , , 1970; Marezio, Remeika, Dernier, 1969a; Marezio, Remeika, Dernier, 1969b]. 24 (I) [Marezio, Plettinger, Zachariasen 1963b] , (II) -- , . [, , , 1970]. (III) (IV), 900 ° 15-- 25 25--40 , -- : 24 (III) [Marezio, Remeika, Dernier, 1969a] , 3D-6#- (. . 3.3.4);
14


24 (IV) [Marezio, Remeika, Dernier, 1969b] , , . X. , X. , . , -- - : -MB47, M=Zn [Huppertz, Heymann, 2003], Mn2+, Ni2+, Cu2+ [Knyrim, Friedrichs, Neumair et al., 2008], -SnB47 [Knyrim, Schappacher, Pottgen et al., 2007]; NiB24 [Knyrim, Roeflner, Jakob et al., 2007]; x~REB03, RE = Dy Er [Huppertz, Eltz, Hoffmann, Piotrowski, 2002]; -REB36, RE = La-Nd [Emme, Despotopoulou, Huppertz, 2004a; 2004b]; -LaB36 -BiB36 [Heymann, Soltner, Huppertz, 2006; Knyrim, Becker, Johrendt, Huppertz, 2006]; RE4B6Ol5, RE = Dy [Huppertz, Eltz, 2002; Huppertz, 2003a]; -RE2B49, RE = Sm-Ho [Emme, Huppertz, 2003]; -RE2B49, RE = Dy Gd [Huppertz, Altmannshofer, Heymann, 2003; Emme, Huppertz, 2005]; Pr4B10O21 [Haberer, Heymann, Huppertz, 2007] .

15


. 5. ( 24) --, . ­ 24 (I), ; - 24 (II), ; - 24 (III), 900 °, 15-25 ; - 24 (IV), 900 °, 25-40 .

16


RE4B615, -RE2B49 NiB24. [Haberer, Heymann, Huppertz, 2007], 7 . , . : [Knyrim, Huppertz, 2007; 2008], ; -SnB407 [Knyrim, Schappacher, Pottgen et al., 2007], ; . [Parthe, 2002; 2004], . <-0> 3 1.368 , 4 1.471 A [Filatov, Bubnova, 2000] (1.370 1.476 [Hawthorne, Burns, Grice, 1996]). . [, , 1966], [ . ., . ., 1983]. [Strunz, 1997] [Hawthorne, Burns, Grice, 1996] [Filatov, Bubnova, 2000]. . . . . (1983) , . : , . ., , ( ) -- TV- (N = NM/NB) , -- . [, , 1984] . . . [, , , 1999; 2000; , , , , 2000; , , , 2002; , , 2004; Belokoneva, 2005] - -, -, -, -, -
17



(



-


). , -. -- , "", "", "", . . . . . [Christ, Clark, 1977] . (1963) , . [Burns, Grice, Hawthorne, 1995; Hawthorne, Burns, Grice, 1996; Grice, Burns, Hawthorne, 1999] . : 1) , 2) ; 3) , 4) ; 5) , 6) , , , , , . ( ). , 208 . . X. (1997) . (1963), . (1970; 1986) . . (1977). , 6 , , . . : 6.. . 6.. . 6.. . 6.D. . 6.. . 6.F. . 6.G. . . , . . , (), (), () (D) ; . 6. (): 6.. (neso-borates); 6.. (ino-borates), 6.. (phyllo-borates); 6.ED. (tecto-borates). FBB. FBB. , , : 6..05. 5(4 + 1T) (, , ); 6..10. 5(+2) ( ); 6..15. 5(2+) . . ,
18


, . , , , . , , , . [Liebau, 1985; , 1988]. ( ). , , 6 , , , 6..25. 5(2 + ) + ( ). , - , : . , ; , , ( ). , 6..10. 5(2 + ) + ( ). 150 [Strunz, 1997]. , . . [, , , 1999; 2000; ., 2002; , , 2004; Belokoneva, 2005]. , , , . . , . . , . , <2> LiB35 CsB35 3915 , 9 , . , ,
19


, . , LiBa2[B10O16(OH)3] [Pushcharovsky, Merlino, Ferro et al., 2000] 5[2033()4] ·20 [, , ., 2000] 10 10 : 55. 3 2 , -- 2 3 .

6..25.5[+2] & 5[2+], . , Cs3B7Ol2 [Nowogrocki, Penin, Touboul, 2003], (63 ) 13 ( 12 ) , 5[ + 2]. -, . , . - , , , , . . (, , ) . . , . Yb
3+

,
3+

. 50000 -1 Yb

­ 2 F 7/2 2 F 5/2 10000 -1, 980 . , . , - - . Yb3+
20


, - .

21


2.2. -
, , . RM3(BO3)4 CaMg3(CO3)4. R32 [Mills, 1962]. , , NdAl3(BO3)4. ­ , CaMg(3)2 MgCO3. , . [Graf, 1962] , , , , NaCl. Mg Na, a Cl CO3 . . , , . , [Dollase, 1986]. 3 . C(1)O
3

32.

(0001). , (2)O3 2, 6 (0001). - , Mg- , Ca- Mg- . . - Mg- , . . ,
22


. , Mg , . RM3(BO3)4 CaMg3(CO3)4(. 7). R32 [Mills, 1962].

. 7. CaMg3(CO3)4. ­ Ca, ­ Mg, ­ CO3. [Joubert, 1968; , 1979; Campa, 1997; Klimin, 2005]. R 3 ( 32) . 3 (1) . . ,
23


BO

3

,

. , RO6 R3+, .. RO6 , . , . LaBO3 NdBO3 ­ , (. 8).

. 8. CaCO3 ­ Ca, ­ CO3 , , (CaCO3), ( ) . 3,5-4, . . , . , . , , , . . (), , ("" "" ), , , -

24


,







.

,



, , (. 9).

. 9. a3. 90 1924 [Bragg, 1924] . [Lowenstam, Weiner , 1989] . , . Ca CO 3 . , [., Berman et al. , 1988].

25


. , , . - LaBO3 [Abdullaev, G.K.; Dzhafarov, G.G.; Mamedov, Kh.S., 2005] NdBO3 [Mueller-Bunz, H.;Nikelski, T.;Schleid, T., 2004]. LaBO3 NdBO3 . LaBO
3













Pmcn. La BO3, . NdBO3 Pnma. CaCO3. La Nd - , . .

. 10. LaBO3. ­ La, ­ CO3, ­ O.
26


3. . LaBO3 NdBO3
3.1.
LaBO3 NdBO3. «BUSH - library of potentials for GULP » [T.S. Bush, J.D. Gale, C.R.A. Catlow and P.D. Battle, J. Mater Chem., 4, 831-837, 1994]. : , - -, , - :

() A exp( r ) C r

6

(1)

r ­ , A,

C ­

. , , -, B-O , -, . B-O ; , :

( ) D(1 exp( (r r0 )) 2 1

(2)

r ­ , D,

r0 ­

. B , . , : «», , , «». . «» :
1 k1 r 2

(.)

2

(3)
27


r ­ , k1 ­ «». , , . , . . 11. [ .., .., 2013].

. 11. B . 1 ­ ; 2 ­ ; 3 ­ ; 4 ­ O-B-O c 0=120°

28


3.2.
: LaBO3 NdBO3. , : La 1,1 å, Nd 1,14 å. , , LaBO3 NdBO3. ( a, b V) . LaBO3 [Abdullaev, G.K.; Dzhafarov, G.G.; Mamedov, Kh.S., 2005] 3,53 % ( 1 2). 1. , LaBO3 La2 O1 B
.3 5 +

, 2336.827 2291.0 69.42 28.25

, å 0.2939 0.32735 120.0 3.3950

, *å6 0.0 0.0 2.0 1.31124

- O1. - O1.

65-

.65-

65-

1 .7 + .7 +

-O

1.6565-

B1

- O1.

2. LaBO3, LaBO3 V, å3 a, å b, å c, å E, / [Abdullaev, G.K.; Dzhafarov, G.G.; Mamedov, Kh.S., 2005] 250,364 5,13 8,30 5,88 259,195 5,31 8,57 5,68 -634,49 , % 3.53 3.65 3.35 -3.35 -

29


­ NdBO3. NdBO3 [Mueller-Bunz, H.;Nikelski, T.;Schleid, T., 2004] 2,27 % ( 3 4). 3. , NdBO3 Nd
2.35+ .65.7 +

, 4084.217 2291.0 69.42 28.25

, å 0.2550 0.32735 120.0 3.3950

, *å6 0.0 0.0 2.0 1.31124

- O1

.65-

O1 B

- O1. - O1. -O

65-

B1

65-

1 .7 +

1.65-

4. NdBO3, NdBO3 V, å3 a, å b, å c, å E, / [Mueller-Bunz, H.;Nikelski, T.;Schleid, T., 2004] 234.647 5.7351 5.0564 8.0916 236.925 5.35 5.25 8.42 -643.276 , % 0.97 -6.68 3.92 4.12 -

, 1 (LaBO3) 2 (NdBO3).

30


3.3. TOPOS
, TOPOS. , , BO3 . , «» TOPOS : 1) 2) (*cif.), 3) Auto CN 4) Iso Cryst ( TOPOS) : LaBO3 (. 12) NdBO3 (.13).

. 12. LaBO3 , TOPOS
31


. 13. NdBO3 , TOPOS

32



: 1) , . 2) . GULP. 3) : , . 4) LaBO3 NdBO3. , . 5) . « » 3 7 2014 TOPOS. 6) .

33



1. . ., . ., . ., ., ., . . - 5[2033()4] · 2 // . 2000. . 45, 3. . 448--451. 2. . ., . ., . . [610()2()3]. , , (), (, ) OD - // . 1999. . 44, 6. . 951--962. 3. . ., . ., . . - OD- // . 2000. . 45, 11. . 1838--1851. 4. . ., . ., . ., . Na0,5Pb2[B5O9]Cl(OH)
0,5

-- ,

Na . OD -- 5: (2 + ): , , // . 2000. . 45, 5. . 814--823. 5. .., .., .., .., .. // ­ 1980 - 255 ­ . 854-858 6. .., .. // . ­ 1983. ­ 28, 5 ­ . 1118 7. . ., . . // . 1966. . 7, 6. . 920--937. 8. . ., . . - OD // . 2004. . 49, 2. . 272--282. 9. . ., . ., . . Cs[B56(OH)4]·22 -- 0D- 5: [4+1] // . 2002. . 47, 3. . 378--383. 10. .., .. -// . 2013. 548.3, 538.911 11. .., . . , .: - , 1983.215 .

34


12. . . . .: . 1999. 394 . . ., . . ­ . . 228-266. 13. «-» (http://parallel.ru/cluster). 14. . ., . . . 37-44. 15. . . , // . 1984. . 113, 2. . 172--185. 16. . . . .: , 1990. 288 . 17. . . - , II . .: - , 1973. . 2. . 5--12. 18. . ., . ., . . 204 = 2[03]2 // . 1970. . 195, 2. . 345--347. 19. Abdullaev, G.K.;Dzhafarov, G.G.;Mamedov, Kh.S. Azerbaidzhanskii Khimicheskii Zhurnal (1976), 1976, 117-120, Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 20. Becker P. A. contribution to borate crystal chemistry: rules for the occurrence of polyborate nion types // Z. Kristallogr. 2001. Bd 216. S. 523--533. 21. Belokoneva E. L. Borate crystal chemistry in terms of the extended OD theory: topology and symmetry analysis // Crystallogr. Rev. 2005. Vol. 11, N 3. P. 151--198. 22. BreseN. E., O'Keeffe M. Bond valence parameters for solids // Acta Crystallogr. 1991. Vol. B47. P. 192--197. 23. Christ L. Crystal chemistry and systematic classification of hydrated borate minerals // Amer. Miner. 1960. Vol. 45, N 3/4. P. 334--340. 24. Christ L., Clark J. R. A crystal-chemical classification of borate structures with emphasis on hydrated borates // Phys. Chem. Miner. 1977. Vol. 2. P. 59--87. 25. Dal Negro A., Ungaretti L., Sabelli . The crystal structure of aksaite // Amer. Miner. 1971. Vol. 56, N 9/10. 1553--1566. 26. Emme H., Huppertz H. High-pressure synthesis of the new rare-earth oxoborate b-Gd2B49 // Acta Crystallogr. 2005. Vol. 61. P. i23--i24. 27. Fang S. M. The crystal structure of sodium metaborate, Na3(B36) // Z. Kristallogr. 1938. Bd99. S. 1--8.
35











. . 2004. C. 4. . N. 5.


28. Filatov S. K, Bubnova R. S. Borate crystal chemistry // Phys. Chem. Glasses. 2000. Vol.41. P. 216--224. 29. Gale J.D., Rohl A.L. The General Utility Lattice Program // Mol. Simul., 2003. V. 29. 5. P.291-341. 30. Goldschmidt V. M., Hauptmann H. Isomorphic von boraten und karbonaten II Nachr. Ges.Wiss. Gettingen, Math. Phys. 1932. BdKL S. 53 - 72. 31. Gurr G. E. Montgomery P. W., Knutson C. D., Gorres . . The crystal structure of trigonal diboron trioxide // Acta Crysallogr. 1970. Vol. B26. P. 906--916. 32. Hazen R. M. Temperature, pressure and composition: structurally analogous variables // Phys. Chem. Miner. 1977. Vol. 1. P. 83--94. 33. Hazen R. M., Finger L. W. Comparative crystal chemistry: temperature, pressure, composite and variation of the crystal structure. London, 1982. 231 p. 34. High-temperature and high-pressure crystal chemistry/ Eds R. M. Hazen, R. T. Downs // Rev. Miner. Geochem. 2000. Vol. 41. Mineralogical Society of America. Washington DC, USA. 596 p. 35. Huppertz H., Heymann G. Multianvil high-pressure/high-temperature preparation, crystal structure and properties of the new oxoborate P-ZnB407 // Solid State Sci. 2003. Vol. 5. P. 281--289. 36. Knyrim J. S., Roefiner F., Jakob S., Johrendt D., Kinski I., Glaum R., Huppertz H. Formation of edge-sharing B4 tetrahedra in the high-pressure borate HP-NiB24 // Angew. Chem. 2007. Bd 119. P. 9256--9259. 37. Knyrim J. S., Schappacher F. M., Pottgen R.t Schmedt aufder Giinne J., Johrendt D.t. Huppertz H. Pressure-induced crystallization and characterization of the tin-borate bSnB47 // Chem. Mater. 2007. Vol. 19. P. 254--262. 38. Krogh-Moe J. Interpretation of the infra-red spectra of boron oxide and alkali borate glasses // Phys. Chem. Glasses. 1965a. Vol. 6, N 2. P. 46--54. 39. Krogh-Moe J. Structural interpretation of melting point depression in the sodium borate system // Phys. Chem. Glasses. 1962b. Vol. 3, N 4. P. 101--110. 40. Li Linyan, Li Guobao, Wang Yingxia, Liao Fuhui and Lin Jianhua. Bismuth borates: Two new polymorphs of BiB36 // Inorg. Chem. 2005. Vol. 44. P. 8243--8248. 41. LiebauF. Structural chemistry of silicates. Berlin; Heidelberg: Springer-Verlag, 1985. 347 p. 42. Marezio M., Plettinger H. A., Zachariasen W. H. Refinement of the calcium metaborate structure // Acta Crystallogr. 1963b. Vol. 16. P. 390--392. 43. Marezio M.t Remeika J. P. Polymorphism of LiM02 compounds and high pressure singlecrystal synthesis of LiB2 // J. Chem. Phys. 1966. Vol. 44, N 9. P. 3348--3353.
36


44. Mueller-Bunz, H.;Nikelski, T.;Schleid, T. Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) (2003), 58, 375-380 45. Parthe E. Calculation of the B3 triangle to B4 tetrahedron ratio in borates // Z. Kristallogr. 2002. Bd217. S. 179--200. 46. Parthe E. New examples of crystallized and amorphous borates where the ratio of B3 triangles to B4 tetrahedra can be calculated from the chemical formula // J. Alloys Compd. 2004. Vol. 367. P. 126--131. 47. Perloff A., Block S. The crystal structure of the strontium and lead tetraborates, SrO(B203)2 and PbO(B203)2 // Acta Crystallogr. 1966. Vol. 20. P. 274--279. 48. Prewitt . ., Shannon R. D. Crystal structure of a high-pressure form of B203 // Acta Crystallogr. 1968. Vol. B24. P. 869--874. 49. Pushcharovsky D. Yu., Merlino S., Ferro O., Vinogradova S. A., Dimitrova O. V. The crystal structures of two new Ba borates: pentaborate hydrate, Ba[B58(OH)] · H2, and decaborate, LiBa2[B10O16(OH)3] // J. Alloys Compd. 2000. Vol. 306. P. 163--169. 50. Strunz H. Classification of borate minerals//Eur. J. Miner. 1997. Vol. 9. P. 225--232. 51. Takeuchi Y. The crystal structure of magnesium pyroborate // Acta Crystallogr. 1952. Vol. 5. P. 574--581. 52. Tao Y, Lixia Zh., ShupingX, Shiyang G, Kaibei Y. Crystal structure and thermal behavior of Rb2Co[B67(OH)6]2-4H2 // J. Alloys and Compd. 2003. Vol.358, N 1/2. P. 87--92. 53. Zachariasen W. H. The crystal structure of potassium acid dihydronium pentaborate KH2(H3O)2B5O10 (potassium pentaborate tetrahydrate) // Z. Kristallogr. 1938. Bd 98.S. 266--274. 54. Zachariasen W. H. The crystal structure of potassium metaborate, K3(B36) // J. Chem. Phys. 1937. Vol. 5. P. 919--922. 55. Zachariasen W. H. The crystalline structure of hambergite Be2B3(OH) // Z. Kristallogr. 1931. Bd 76. S. 289--302; # 36181-ICSD. 56. Zachariasen W. H., Ziegler G. E. The crystal structure of calcium metaborate, CaB24 // Z. Kristallogr. 1932. Bd 83, N 5/6. S. 354--361.

37


1
op ce 5. fr La B1 O O O O sp P bu La bu O th B1 mo B1 Sp O cu sh ou ti conp dist compar ll 130 8.300 5.8 actional core 0.2500 0. core 0.2500 0. core 0.2500 0. shel 0.2500 0. core 0.5130 0. shel 0.5130 0. ace mcn ck core O shel 2336.8 ck shel O shel 2291.0 ree core O shel O shel rse core O shel 28.25 ring 24.8 0 td 3.5 rink 2 tput cif b3.cif e prop phon nofreq 80 5844 2530 0830 0830 3140 3140 90.000000 0.2604 0.4130 0.4310 0.4310 0.4160 0.4160 90.000000 2.350 1.700 0.300 -1.650 0.300 -1.650 90.0

27 0.293900 0.32735

0.0000 8.0 0 0 0

0.0 0.0000 8.0 0 0 0 2.0 2.0 3.5 00

69.42 120.00

3.3950 1.31124 0.0 8.0 0 0 0

38


2
op ce 5. fr Nd B1 O O O O sp P bu Nd bu O th B1 mo B1 Sp O cu sh ou ti prop dist conp c ll 7351 5.0564 8.0 actional core 0.25794 0. core 0.41870 0. core 0.40230 0. shel 0.40230 0. core 0.41220 0. shel 0.41220 0. ace nma ck core O shel 4084.2 ck shel O shel 2291.0 ree core O shel O shel rse core O shel 28.25 ring 24.8 0 td 3.5 rink 4 tput cif b3.cif ompare phon nofreq 916 2500 2500 2500 2500 0156 0156 90.000000 0.58465 0.23790 0.06840 0.06840 0.32380 0.32380 90.000000 2.350 1.700 0.300 -1.650 0.300 -1.650 90.0

17

0.25500

0.0000 8.0 0 0 0

0.32735

0.0 0.0000 8.0 0 0 0 2.0 2.0 3.5 00

69.42 120.00

3.3950 1.31124 0.0 8.0 0 0 0

39