Keywords

• ' &

-

+ , ' 0 ', ' ++ ' *

! * 1 + &,. &, &

! &, + © . . ' + &, ' + &, &,, ,

' ! +,. /

+ . / ! 1! *

9 2

1 + 9 :+0' '1+!'1& + +# '++ : * ' . +' + , ' '

&, 7 + &, + 9 !

!

, ' &,, '&, +

' ' *

0 ! ' [ 1, 2 ]. 8 &, '* . / * & &, 0 &, &,, !

XVII ! DAMDID/RCDL’2015 « " # "

, », $ 13-16 1 ! ! 9 , &,

. '&,, + © . .

( #$% " ) , [e-mail] ' 7'1 .+ 8 0 ' &, &, ( !+), ' ,

+ + & data mining !. , ' ' + 1 1 : !

&' &, ' + ' . !

+ + 1 [3,! 20], ! ”, 7 ' ' , ! 7 , 0 + ' ! +“ & * ,&,: ! “

' &

' 1 “ +&”,

' ! - ' , ' ! ' 0 & ! " ' ' + * & $, ' , , «' 0 !, : , & +

* + ,

+ , , : ' ' & + '

' ! +

». / 7

B " ! ' &: ! 8 &, !7 , &,

' 1 , ' .

+ & ' * , + !, 1 )

+ ! + & ' 0 ! ).

+ .

' &, 7 + &' + , '

, ' [5,

, 4

7

+ & &

&, ' + * ' 0 & & & + ! ' &, &, ' ! ' & ' * , ' ' + &, !. / + / , , + & 7 ,, + ,, 7 * & !: , ' & &, '

' ( ,

! . .). ' . . [ 17 ].

& * ' , ! &, + : '

' &

, ' + ' 0 * & * ' & 0 ! ' + '

, + &, ' ' ' 1 ! ' "#& &

, + ,, ,, ' ' &, '

1 , ' ! ' + 1 ! &, : !, ! &, * , 1

, + ( SOA),

&, &,

+ & + ' + 1 ! & &.

! + * !, 8 # &, '

* ' + + &

+ * ' &, ' [3, 18, + [16, & '

+ * !,

+ , & , &, 0 * 1 , ! ' +

! ! ! + ! ! 0 + ' : : * 0 &, 1 ' + ' , &,

' &, .

, , 0 + & ' , , , + ! &, + 0 * +

9 ! ' 0 1 , + 0 + ! '

1 ! 0

* 0 ! &, ' * + * + ' !. * + + * 0 , ' &, + 0

. &, + ,

, + & : , ' +

+ '

' + * 9

+ &, '

, & ' ' ! &, 1 ' +

.

' . / ' + : 7 !, ' [24]. H , " . * , , & & ! + &

, , SQL. ' * + , : ' ' + + , ,, 0 ,

, ,, 1 ' ' * ' '

' SQL' * &, 0 + 0 1 ' + + * + *

0 , 1 , * : ,, , , & +& + & '

, + , ! + & + * Web, , ' ' &,

+ * 2 0 & ' * & *&, + +

& ' , + : ' + , ' + ! & + , » ' + &,. / ! ! 0 ' Web0 ' . / & + , & &, + ' 0 ' * !. 0 + ' * : ' ! ' * ! ' & ' + : '

, * , 0 ' ! ' !

' 0 ! . % ! 0 + " +

+ + " # ' , ' , , , ,

! &, ' &, & ' + (http://ias.imet-db.ru).

, &, , & + & ! , ! * , . ' & & ' & ' &, + .

' + 2x Intel Xeon E52650v2 / 128Gb RAM 1866 / Adaptec RAID 6405 / 4x 4TB HotSwap SATA / sDVD±RW / 2x GLAN / IPMI+ / 2x 750W HotSwap. &, , , +

&, + ! 5.1 %

B + & ,

&, ' (SbAg3S3), ' : '

' 0 * 117 ' , AB3X3 58 ' . 240 '

, : ' + ' 7

&,. !

AB3X3 & [19] &

AB3X3 (A B – + : &; X = S, Se

( AsAg3S3) ' &, ! - ' , ! ,. « +&», , + , 1 + 1 ! ' & ' &, , ' + '

+ !

! :

A, B + & (, / : ' 25 1

+

' AB3X3 * 1. / ! ' '

& , & &,

: ' + AB3X3 + &! ' + & +; +

' & & . 7 ' , '

+ + & +

+ & &,

' &, + 1

&, ' , ,

A, B X. * 2 &, + . / & : 1 – ' + ! ! ' K-NaFeO2 ,; 2 – ' + ! ' NaCl; 3 – ' + : 0 : * * ! &

A, B X ( / ' ): ' , 0 ; 7 Eg

& Ni –

&, ! Iz –

& & , ' ' ' + 5.3 $ " +

!, ! * + , 7 ' : ' ' ' * + ' + 3). , : ! &

7 + 0 +

-, # " ' : &+ &, '

+ + 7 ! '

, ' ' ' &, :

, + & 0 + " ( ABX2 , ' ! :

+ ' . L +

& , &, ' ,

2 : [ 15 ].

' ! , ' + ! , ' & + ' 1 + 41 , ' ' '

[11]. &, &7

& ! + & [6].

( * !,

+. &,

, &, &, &, ! 3.5 2.44 1.5 2.67 1.63 0.95 2.06 1.18 0.88 3.13 2.75 2.55 1.65 1.24 1.8 1.1 0.96 2.07 2.1 2.9 2.1 1.16 1.45 0.74 0.4 2.2 1.8 0.53 1.16 0.3 1.9 1.51 0.53 0.16 0.1 2.31 1.46 0.23 2.35 0.24 0.6 >2 : >2 : <2 : >2 : <2 : <2 : >2 : <2 : <2 : >2 : >2 : >2 : <2 : <2 : <2 : <2 : <2 : >2 : >2 : >2 : >2 : <2 : <2 : <2 : <2 : >2 : <2 : <2 : <2 : <2 : <2 : <2 : <2 : <2 : <2 : >2 : <2 : <2 : >2 : <2 : <2 : & '

0

' &,, * , ' ' + ' [18] . .

. #.: .

. / . 2006.

, ' + + &, . #.: !. 7 , . .

, . .

+ .

: ' . ' , , !.

, 9, , . .

, . . & , , , . . H !, . .

+ + ' ! , . .

References

Material. Jap . J. Appl. Phys. , 50 ( 11 ), p. 11RH02 - 1 -11RH02-5 , 2011 .

[13] Y. Yang , H. Zou . A Coordinate Majorization Descent Algorithm for L1 Penalized Learning . J.

Statistical Computation & Simulation, 84 ( 1 ), p.

[14] G.-X. Yuan , C.-H. Ho , C.-J. Lin . An Improved GLMNET for L1-regularized Logistic Regression .

J. Machine Learning Research , 13 ( 6 ), p. 1999 - 2030 , 2012 .

[15] . . . 2 0 + 7 + &, ' ' , ' , ' !. D ' , 0 +. , 164 ( 3 ), . 287 - 296 , 1994 .

[17] j . . q , . . " + , 2 . . .

«" /2@ $». # &. / N. N. Kiselyova , V. A. Dudarev , A. V. Stolyarenko The principles of development of systems of knowledge discovery in virtually integrated distributed databases are considered. The methodology of integration of data mining programs based on different algorithms is developed. The proposed methods are applied to development of the information-analytical system for automation of process of new inorganic compounds computer-aided design based on use of pattern recognition programs for discovery of regularities in information of the databases on inorganic substances and materials properties. The examples of application of the developed system to design of new inorganic compounds are given .