Inorganic arrangement crystal beryllium, lithium, selenium and silicon
Ricardo Gobato, Alekssander Gobato, Desire Francine Gobato Fedrigo
IInorganic arrangement crystalberyllium, lithium, selenium andsilicon.
Ricardo Gobato*
Secretaria de Estado da Educa¸c˜ao do Paran´a (SEED/PR),Av. Maring´a, 290, Jardim Dom Bosco,Londrina/PR, 86060-000, Brasil
Alekssander Gobato
Faculdade Pit´agoras Londrina,Rua Edwy Taques de Ara´ujo, 1100,Gleba Palhano, Londrina/PR, 86047-500, Brasil
Desire Francine Gobato Fedrigo
Panoramic Residence, Rua Lu´ısa, 388s, ap. 05,Vila Portuguesa, Tangar´a da Serra/MT, 78300-000, Brasil*
Corresponding author : [email protected] 4, 2015
Keywords : Beryllium, Inorganic crystals, Lithium, Molecular Geometry,Selenium, Silicon
Abstract
The use of inorganic crystals technology has been widely date. Sincequartz crystals for watches in the nineteenth century, and common wayradio in the early twentieth century, to computer chips with new semicon-ductor materials. Chemical elements such as beryllium, lithium, seleniumand silicon, are widely used in technology. The development of new crys-tals arising from that arrangement can bring technological advances inseveral areas of knowledge. The likely difficulty of finding such crystalsin nature or synthesized, suggest an advanced study of the subject. Astudy using computer programs with ab initio method was applied. Asa result of the likely molecular structure of the arrangement of a crystalwas obtained. a r X i v : . [ phy s i c s . a t m - c l u s ] A ug Introduction
Within many electronics resonates a crystal that determines a precise rhythmfunctioning. The clocks, timers, computers, communications equipment andmany other tiny devices quartz crystals vibrate accurately ensuring that yourcircuits work completely orderly and synchronized way. It is difficult to predictwhat would be electronics today without the presence of these elements. [1]The use of inorganic crystals technology has been widely date. Since thequartz crystal to the common radio receivers to computer chips with new semi-conductor materials. The chemical elements such as Be, Li, Se and Si [2, 3]are widely applied in technology. The use of inorganic crystals new technologyhas been widely studied. The development of new compounds arising from thisarrangement can bring technological advances in several areas of knowledge.The likely difficulty of finding such crystals in nature or synthesized, suggest anadvanced study of the subject. A preliminary literature search did not indicateany compounds of said arrangement of these chemical elements. This fact ourstudy can lead to getting new crystals to be used in the materials industry. Astudy using computer programs with ab initio have been applied. As a resultof the likely molecular structure of the arrangement of a crystal was obtained.
A crystal or crystalline solid is a solid material whose constituents, such asatoms, molecules or ions, are arranged in a highly ordered microscopic structure,forming a crystal lattice that extends in all directions. In addition, macroscopicsingle crystals are usually identifiable by their geometrical shape, consisting offlat faces with specific, characteristic orientations. [4, 5]A crystal oscillator is an electronic oscillator circuit that uses the mechanicalresonance of a vibrating crystal of piezoelectric material to create an electricalsignal with a very precise frequency. This frequency is commonly used to keeptrack of time (as in quartz wristwatches), to provide a stable clock signal fordigital integrated circuits, and to stabilize frequencies for radio transmittersand receivers. The most common type of piezoelectric resonator used is thequartz crystal, so oscillator circuits incorporating them became known as crystaloscillators, but other piezoelectric materials including polycrystalline ceramicsare used in similar circuits. [6]Quartz crystals are manufactured for frequencies from a few tens of kilohertzto hundreds of megahertz. More than two billion crystals are manufacturedannually. Most are used for consumer devices such as wristwatches, clocks,radios, computers, and cellphones. Quartz crystals are also found inside test andmeasurement equipment, such as counters, signal generators, and oscilloscopes.[6] 2 .2 History
Piezoelectricity was discovered by Jacques and Pierre Curie in 1880. PaulLangevin first investigated quartz resonators for use in sonar during WorldWar I. The first crystal-controlled oscillator, using a crystal of Rochelle salt,was built in 1917 and patented [7] in 1918 by Alexander M. Nicholson at BellTelephone Laboratories, although his priority was disputed by Walter GuytonCady [8]. Cady built the first quartz crystal oscillator in 1921 [9]. Other earlyinnovators in quartz crystal oscillators include G. W. Pierce and Louis Essen.[6] Electronic-grade quartz crystal is single-crystal silica that is free from allvisible defects and has piezoelectric properties that permit its use in electroniccircuits for accurate frequency control, timing, and filtration. These uses gen-erate practically all the demand for electronic-grade quartz crystal. A smalleramount of optical-grade quartz crystal is used as windows and lenses in special-ized devices including some lasers. [10]
A quartz crystal can be modeled as an electrical network with a low-impedance(series) and a high-impedance (parallel) resonance points spaced closely to-gether. Mathematically (using the Laplace transform), the impedance of thisnetwork can be written as: Z ( s ) = (cid:18) s.C + s.L + R (cid:19) / (cid:18) s.C o (cid:19) (1) Z ( s ) = s + s R L + ω s ( s.C o ) (cid:104) s + s R L + ω s (cid:105) (2) ω s = 1 √ L + C (3) ω s = (cid:114) C + C o L .C .C o = ω s = (cid:114) C C o ≈ ω s = 1 + C .C o ( C o (cid:29) C ) (4)where s is the complex frequency ( s = jω ), ω s is the series resonant angularfrequency, and ω p is the parallel resonant angular frequency.Adding capacitance across a crystal will cause the (parallel) resonance fre-quency to decrease. Adding inductance across a crystal will cause the (parallel)resonance frequency to increase. These effects can be used to adjust the fre-quency at which a crystal oscillates. Crystal manufacturers normally cut andtrim their crystals to have a specified resonance frequency with a known “load”capacitance added to the crystal. [5, 6, 11, 12, 13, 14]3 Ab Initio
Methods
Among the various computational methods that simulate or model material,highlight those that do not use any empirical information (this is, one thatcomes from experimental measurements) on the studied system: from the posi-tions of atoms and interactions between them, these methods are able to solvethe quantum problem of interacting atoms and provide the description of theelectronic and nuclear system material. Because of this, they are called first prin-ciples methods, or ab initio methods. The first such method was the methodof Hartree-Fock (HF), still used today day for simulating molecules, clusters ofatoms and other quantum systems smaller. In the 70s of the last century it wascreated methods based on Density Functional Theory (DFT) [15], in order tocalculate the microscopic properties of solids: LAPW (Linearized AugmentedPlane Wave), LMTO (Linear Muffin Tin Orbital) based methods in pseudopo-tentials . Used virtually through computer codes, their applications were limitedat first to study the simplified and idealized systems. Due to the rapid develop-ment of computers in recent decades, these methods have reached such a degreeof power efficiency be used to simulate real systems, found in nature or producedin laboratories. Today, they are capable of treating crystals with defects, sur-faces, interfaces, etc. biological molecules and to investigate phenomena suchas semiconducting, magnetic, superconducting, hyperfine interactions, opticaltransitions, electronic correlations, etc. [16, 17]
Ab Initio
Calculations A rigorous variational calculation on a system involvesthe following steps: . Write down the hamiltonian operator ˆ H for the system. . Select some mathematical functional form as the trial wavefunction. Thisform should have variable parameters. . Minimize E = (cid:82) ψ ∗ ˆ Hψdτ (cid:82) ψ ∗ ψdτ (5)with respect to variations in the parameters. The simple and extendedHuckel methods are not rigorous variational calculations. Although they bothmake use of the secular determinant technique from linear variation theory, nohamiltonian operators are ever written out explicitly and the integrations in H ij are not performed. These are semiempirical methods because they combine thetheoretical form with parameters fitted from experimental data.The term ab initio (from the beginning) is used to describe calculations inwhich no use is made of experimental data. In an ab initio variational method,all three steps listed above are explicitly performed. In this chapter we describe acertain kind of ab initio calculation called the self-consistent field (SCF) method.This is one of the most commonly encountered types of ab initio calculation foratoms or molecules. We also describe a few popular methods for proceedingbeyond the SCF level of approximation.The SCF method and extensions to it are mathematically and physically con-4iderably more complicated than the one-electron methods already discussed.Thus, one normally does not perform such calculations with pencil and paper,but rather with complicated computer programs. Therefore, in this chapter weare not concerned with how one does such calculations because, in most cases,they are done by acquiring a program written by a group of specialists. Ratherwe are concerned with a description of the mathematical and physical under-pinnings of the method. Because the method is simultaneously complicated andrigorously defined, a special jargon has developed. Terms like “HartreeFock”, or“correlation energy” have specific meanings and are pervasive in the literature.[17] In practice, one usually does not use the complete hamiltonian for an isolatedmolecular system. The complete hamiltonian includes nuclear and electronickinetic energy operators, electrostatic interactions between all charged parti-cles, and interactions between all magnetic moments due to spin and orbitalmotions of nuclei and electrons. Also an accounting for the fact that a movingparticle experiences a change in mass due to relativistic effects is included in thecomplete hamiltonian. The resulting hamiltonian is much too complicated towork with. Usually, relativistic mass effects are ignored, the Born-Oppenheimerapproximation is made (to remove nuclear kinetic energy operators), and allmagnetic interactions are ignored (except in special cases where we are inter-ested in spin coupling). The resulting hamiltonian for the electronic energy is,in atomic units, ˆ H = − n (cid:88) i =1 ∇ i N (cid:88) µ =1 n (cid:88) i =1 Z µ /r µi + n − (cid:88) i =1 n (cid:88) j = i +1 /r ij (6)where i and j are indices for the n electrons and is an index for the N nuclei. The nuclear repulsion energy V nn is V nn = N − (cid:88) µ =1 N (cid:88) υ = µ +1 Z µ Z µ /r µi (7)In choosing this hamiltonian, we are in effect electing to seek an energyof an idealized nonexistent systema nonrelativistic system with clamped nucleiand no magnetic moments. If we wish to make a very accurate comparison ofour computed results with experimentally measured energies, it is necessary tomodify either the experimental or the theoretical numbers to compensate forthe omissions in ˆ H . [17] 5igure 1: Representation of the molecular structure of SiSeBeLi seed, obtainedthrough computer via Ab Initio calculation method based functional 6.31G, obtainedusing computer programs
HyperChem 7.5 Evaluation [18] and
GaussView Version 5 [19].
Most of the time spent solving the Roothan-Hall equations numerically is de-voted to computing the integrals in the Fock and overlap matrices. Typicallyso-called Slater-type orbitals (STOs) are used in the basis functions φ ν , whichare inspired by the form of the solutions for the hydrogen atom to first order inthe Laguerre polynomials: R n ( r ) = 2 ζ n + [(2 n )!] − r n − exp ( − ζr ) (8)Unfortunately this functional form for the orbitals, while physically inspired,results in computational challenges. What makes the use of STOs challengingis that the integrals involving orbitals sitting on different nuclei can be verydifficult to compute.A simple solution has been to approximate STOs with Gaussian functionsinsteadso-called Gaussian type orbitals (GTOs). That is, one uses multipleGaussians to approximate the form of the STOs. The advantage of Gaussians isthat the product of two Gaussians centered at two different locations is anotherGaussian (and can computed analytically) such that the orbital integrals canbe computed very fast.A special notation describes the basis sets used in common ab initio calcu-lations. 6 TO-3G a minimal basis set in which three Gaussians are used to representeach Slater-type orbital. Useful for quickly computing molecular geometries, butnot very accurate. three Gaussians are used for the core orbitals. For the valenceelectrons, a split basis set is employed where two Gaussians are used for a con-tracted part of the wavefunction and one for the diffuse part. This is importantfor atoms like oxygen and fluorine where the minimal basis sets don’t allow forthe valence orbitals to expand or contract in response to the molecular environ-ment. the same as above but with six Gaussians for the core orbitals;more accurate. the same as above but allowing polarization (i.e., distortion) ofnon-hydrogen orbitals to accommodate asymmetry. This basis set might beconsidered a standard high accuracy calculation, although it is expensive.Often, one wants to find an optimal molecular geometry for a molecule. Thisinvolves searching nuclear configurations for the one with lowest energy, andthus requires a complete electronic structure determination upon each changeof nuclear coordinates. Typically fast, approximate basis sets like STO-3G arefirst used in this geometry optimization. Then, when the geometry is nearthe energy minimum, more accurate and expensive basis sets like 6-31G* areemployed to refine the calculations. [17, 20]
Beryllium is a chemical element with symbol Be and atomic number 4. It iscreated through stellar nucleosynthesis and is a relatively rare element in theuniverse. It is a divalent element which occurs naturally only in combinationwith other elements in minerals. Notable gemstones which contain berylliuminclude beryl (aquamarine, emerald) and chrysoberyl. As a free element it is asteel-gray, strong, lightweight and brittle alkaline earth metal. [21]Beryllium improves many physical properties when added as an alloying ele-ment to aluminium, copper (notably the alloy beryllium copper), iron and nickel[22].Tools made of beryllium copper alloys are strong and hard and do not createsparks when they strike a steel surface. In structural applications, the combi-nation of high flexural rigidity, thermal stability, thermal conductivity and lowdensity (1.85 times that of water) make beryllium metal a desirable aerospacematerial for aircraft components, missiles, spacecraft, and satellites [22]. Be-cause of its low density and atomic mass, beryllium is relatively transparent toX-rays and other forms of ionizing radiation; therefore, it is the most commonwindow material for X-ray equipment and components of particle physics exper-iments [22]. The high thermal conductivities of beryllium and beryllium oxidehave led to their use in thermal management applications.7he commercial use of beryllium requires the use of appropriate dust controlequipment and industrial controls at all times because of the toxicity of inhaledberyllium-containing dusts that can cause a chronic life-threatening allergic dis-ease in some people called berylliosis. [23]
Lithium (from Greek: λ ´ı θ o¸c lithos , “stone”) is a chemical element with symbolLi and atomic number 3. It is a soft, silver-white metal belonging to the alkalimetal group of chemical elements. Under standard conditions it is the lightestmetal and the least dense solid element. Like all alkali metals, lithium is highlyreactive and flammable. For this reason, it is typically stored in mineral oil.When cut open, it exhibits a metallic luster, but contact with moist air corrodesthe surface quickly to a dull silvery gray, then black tarnish. Because of its highreactivity, lithium never occurs freely in nature, and instead, only appears incompounds, which are usually ionic. Lithium occurs in a number of pegmatiticminerals, but due to its solubility as an ion, is present in ocean water andis commonly obtained from brines and clays. On a commercial scale, lithiumis isolated electrolytically from a mixture of lithium chloride and potassiumchloride. [24]The nuclei of lithium verge on instability, since the two stable lithium iso-topes found in nature have among the lowest binding energies per nucleon of allstable nuclides. Because of its relative nuclear instability, lithium is less com-mon in the solar system than 25 of the first 32 chemical elements even thoughthe nuclei are very light in atomic weight [25]. For related reasons, lithiumhas important links to nuclear physics. The transmutation of lithium atomsto helium in 1932 was the first fully man-made nuclear reaction, and lithium-6deuteride serves as a fusion fuel in staged thermonuclear weapons. [26]Lithium and its compounds have several industrial applications, includingheat-resistant glass and ceramics, lithium grease lubricants, flux additives foriron, steel and aluminium production, lithium batteries and lithium-ion batter-ies. These uses consume more than three quarters of lithium production.Trace amounts of lithium are present in all organisms. The element servesno apparent vital biological function, since animals and plants survive in goodhealth without it. Non-vital functions have not been ruled out. The lithiumion Li + administered as any of several lithium salts has proved to be useful as amood-stabilizing drug in the treatment of bipolar disorder, due to neurologicaleffects of the ion in the human body. [24] Selenium is a chemical element with symbol Se and atomic number 34. It isa nonmetal with properties that are intermediate between those of its peri-odic table column-adjacent chalcogen elements sulfur and tellurium. It rarelyoccurs in its elemental state in nature, or as pure ore compounds. Selenium(Greek σ(cid:15)ληνη selene meaning “Moon”) was discovered in 1817 by J¨ons Jacob8erzelius, who noted the similarity of the new element to the previously knowntellurium (named for the Earth). [27]Selenium is found impurely in metal sulfide ores, copper where it partiallyreplaces the sulfur. Commercially, selenium is produced as a byproduct in therefining of these ores, most often during production. Minerals that are pureselenide or selenate compounds are known, but are rare. The chief commercialuses for selenium today are in glassmaking and in pigments. Selenium is a semi-conductor and is used in photocells. Uses in electronics, once important, havebeen mostly supplanted by silicon semiconductor devices. Selenium continues tobe used in a few types of DC power surge protectors and one type of fluorescentquantum dot. [27]Selenium salts are toxic in large amounts, but trace amounts are necessary forcellular function in many organisms, including all animals, and is an ingredientin many multi-vitamins and other dietary supplements, including infant formula.Selenium is a component of the antioxidant enzymes glutathione peroxidaseand thioredoxin reductase (which indirectly reduce certain oxidized moleculesin animals and some plants). It is also found in three deiodinase enzymes,which convert one thyroid hormone to another. Selenium requirements in plantsdiffer by species, with some plants requiring relatively large amounts, and othersapparently requiring none. [28]
Silicon is a chemical element with symbol Si and atomic number 14. It isa tetravalent metalloid, more reactive than germanium, the metalloid directlybelow it in the table. Controversy about silicon’s character dates to its discovery;it was first prepared and characterized in pure form in 1823. In 1808, it wasgiven the name silicium (from Latin: silex , hard stone or flint), with an -ium word-ending to suggest a metal, a name which the element retains in severalnon-English languages. However, its final English name, first suggested in 1817,reflects the more physically similar elements carbon and boron. [29]Silicon is the eighth most common element in the universe by mass, but veryrarely occurs as the pure free element in nature. It is most widely distributed industs, sands, planetoids, and planets as various forms of silicon dioxide (silica)or silicates. Over 90% of the Earth’s crust is composed of silicate minerals,making silicon the second most abundant element in the Earth’s crust (about28% by mass) after oxygen. [30]Most silicon is used commercially without being separated, and indeed oftenwith little processing of compounds from nature. These include direct industrialbuilding-use of clays, silica sand and stone. Silicate goes into Portland cementfor mortar and stucco, and when combined with silica sand and gravel, to makeconcrete. Silicates are also in whiteware ceramics such as porcelain, and intraditional quartz-based soda-lime glass and many other specialty glasses. Moremodern silicon compounds such as silicon carbide form abrasives and high-strength ceramics. Silicon is the basis of the widely used synthetic polymerscalled silicones. [29] 9lemental silicon also has a large impact on the modern world economy.Although most free silicon is used in the steel refining, aluminium-casting, andfine chemical industries (often to make fumed silica), the relatively small portionof very highly purified silicon that is used in semiconductor electronics ( < radiolaria secrete skeletal structures made ofsilica. Silica is often deposited in plant tissues, such as in the bark and wood of Chrysobalanaceae and the silica cells and silicified trichomes of
Cannabis sativa , horsetails and many grasses. [32] . Table 1 . Data SiSeBeLi seed molecule Chemical formula SiSeBeLi Atomic weight 129,94 g/molCrystal system triclinicDensity 215,757 g/cm Type of formula NOPQ2Wyckoff sequence a5 a b l e . M o l ec u l a r p a r a m e t e r s o f t h e a t o m s o f t h e m o l ec u l e S i S e B e L i . A t o m NAN B N C B o nd ◦ A n g l e ◦ D i h e d r a l ◦ X ( ˚A ) Y ( ˚A ) Z ( ˚A ) S i - , - , , S e , - , , - , B e , , - , - , , L i , , , - , , , L i , , - , , - , - , Discussions
The Figure 1 represents of the molecular structure of SiSeBeLi seed, obtainedthrough computer via Ab Initio calculation method based functional 6.31G [17,20], obtained using computer programs
HyperChem 7.5 Evaluation [18] and
GaussView Version 5 software [19]. The Figure 2 represents of the crystallinestructure obtained with SiSeBeLi seed in likely arrangement, obtained usingthe GaussView Version 5 software [19]. The Table 2 represents of the molecularparameters of the atoms of the molecule SiSeBeLi . The Figure 2, representsof the crystalline structure obtained with SiSeBeLi seed in likely arrangement.The Figures 3, 4 and 5 represents of the molecular structure of the crystal likelyBe Li Se Si . The Figures 6 and 7 represents of the molecular structure ofthe crystal likely Be HLi Se Si . As a result of the likely molecular structure of the arrangement of a crystal wasobtained. The techniques of micro-crushing and conoscopic [33] analysis canlead to evidence and obtaining such crystals.
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SiSeBeLi HEADER CSD ENTRY SiSeBeLi SEEDAUTHOR GENERATED BY OPEN BABEL 2.3.2 [34] SiSeBeLi CRYST11.0000 1.0000 1.0000 90.00 90.00 90.00SCALE1 1.000000 0.000000 0.000000 0.000000SCALE2 0.000000 1.000000 0.000000 0.000000SCALE3 0.000000 0.000000 1.000000 0.000000HETATM 1 Si UNK 1 -0.451 -1.255 1.850 1.00 0.00 SiHETATM 2 Se UNK 2 -0.695 0.755 -0.890 1.00 0.00 SeHETATM 3 Be UNK 3 -1.719 -0.555 0.321 1.00 0.00 BeHETATM 4 Li UNK 4 -0.561 1.384 1.567 1.00 0.00 LiHETATM 5 Li UNK 5 0.503 -1.470 -0.620 1.00 0.00 LiCONECT 1 2 3CONECT 2 1 3 4 5CONECT 3 1 2CONECT 4 2CONECT 5 2MASTER 0 0 0 0 0 0 0 3 5 0 5 0END 14igure 2:
Representation of the crystalline structure obtained with SiSeBeLi seed inlikely arrangement, obtained using the GaussView Version 5 software [19].
Representation of the molecular structure of the crystal likely Si Se Be Li obtained using the Mercury - Crystal Structure Visualisation [34] software, withSiSeBeLi seed in likely arrangement. Representation of the molecular structure of the crystal likelyBe Li Se Si obtained using the Mercury - Crystal Structure Visualisation [34]software, with Si Se Be Li seed in likely arrangement, with Molecular weight:2,040.245 g/mol, Chemical formula: Be Li Se Si ; Number of Atoms: 86; Numberof Bonds: 275 and Number of Residues: 5 . Representation of the molecular structure of the crystal likelyBe Li Se Si obtained using the Avogadro: An advanced semantic chemical editor,visualization, and analysis platform [35]. Representation of the molecular structure of the crystal likelyBe HLi Se Si obtained using the Mercury - Crystal Structure Visualisa-tion software [34], with Molecular weight 3,045.266 g/mol; Chemical formula:Be HLi Se Si ; Number of Atoms: 97; Number of Bonds: 291 and Number ofResidues: 5 . Representation of the molecular structure of the crystal likelyBe HLi Se Si obtained usingthe Avogadro: An advanced semantic chemical edi-tor, visualization, and analysis platform software [35]. Be Li Se Si HEADER CSD ENTRY Be HLi Se Si AUTHOR GENERATED BY OPEN BABEL 2.3.2 [34] Be Li Se Si CRYST1 4.243 4.243 40.000 90.00 90.00 60.00 P1 1HETATM 1 LI LIG 1 -2.848 4.788 -4.380 1.00 0.00 LiHETATM 2 LI LIG 1 -4.969 1.113 -4.380 1.00 0.00 LiHETATM 3 LI LIG 1 -4.969 3.563 -2.648 1.00 0.00 LiHETATM 4 LI LIG 1 -1.375 3.393 -3.816 1.00 0.00 LiHETATM 5 SE LIG 1 -1.025 4.148 -3.943 1.00 0.00 SeHETATM 6 LI LIG 1 1.395 4.788 -4.380 1.00 0.00 LiHETATM 7 LI LIG 1 -3.497 -0.281 -3.816 1.00 0.00 LiHETATM 8 SI LIG 1 -1.553 3.432 -3.381 1.00 0.00 Si2-HETATM 9 SE LIG 1 -3.147 0.474 -3.943 1.00 0.00 SeHETATM 10 BE LIG 1 -2.944 2.415 -4.592 1.00 0.00 BeHETATM 11 LI LIG 1 -3.497 2.168 -2.084 1.00 0.00 LiHETATM 12 LI LIG 1 -0.726 1.113 -4.380 1.00 0.00 LiHETATM 13 SE LIG 1 -3.147 2.923 -2.211 1.00 0.00 SeHETATM 14 BE LIG 1 -2.944 4.865 -2.860 1.00 0.00 BeHETATM 15 LI LIG 1 -3.497 4.618 -0.352 1.00 0.00 LiHETATM 16 LI LIG 1 -0.726 3.563 -2.648 1.00 0.00 LiHETATM 17 SI LIG 1 -3.674 -0.242 -3.381 1.00 0.00 Si2-HETATM 18 LI LIG 1 -2.848 -2.561 -4.380 1.00 0.00 LiHETATM 19 SI LIG 1 -3.674 2.207 -1.649 1.00 0.00 Si2-20ETATM 20 LI LIG 1 -2.848 -0.111 -2.648 1.00 0.00 LiHETATM 21 LI LIG 1 -2.848 2.338 -0.916 1.00 0.00 LiHETATM 22 LI LIG 1 -4.969 -3.786 -2.648 1.00 0.00 LiHETATM 23 LI LIG 1 -4.969 -1.336 -0.916 1.00 0.00 LiHETATM 24 LI LIG 1 2.867 3.393 -3.816 1.00 0.00 LiHETATM 25 SE LIG 1 3.217 4.148 -3.943 1.00 0.00 SeHETATM 26 LI LIG 1 0.746 -0.281 -3.816 1.00 0.00 LiHETATM 27 SI LIG 1 2.690 3.432 -3.381 1.00 0.00 Si2-HETATM 28 SE LIG 1 1.096 0.474 -3.943 1.00 0.00 SeHETATM 29 BE LIG 1 1.298 2.415 -4.592 1.00 0.00 BeHETATM 30 LI LIG 1 0.746 2.168 -2.084 1.00 0.00 LiHETATM 31 LI LIG 1 3.516 1.113 -4.380 1.00 0.00 LiHETATM 32 SE LIG 1 1.096 2.923 -2.211 1.00 0.00 SeHETATM 33 BE LIG 1 1.298 4.865 -2.860 1.00 0.00 BeHETATM 34 LI LIG 1 0.746 4.618 -0.352 1.00 0.00 LiHETATM 35 LI LIG 1 3.516 3.563 -2.648 1.00 0.00 LiHETATM 36 LI LIG 1 -1.375 -3.956 -3.816 1.00 0.00 LiHETATM 37 SI LIG 1 0.569 -0.242 -3.381 1.00 0.00 Si2-HETATM 38 SE LIG 1 -1.025 -3.201 -3.943 1.00 0.00 SeHETATM 39 BE LIG 1 -0.823 -1.259 -4.592 1.00 0.00 BeHETATM 40 LI LIG 1 -1.375 -1.506 -2.084 1.00 0.00 LiHETATM 41 LI LIG 1 1.395 -2.561 -4.380 1.00 0.00 LiHETATM 42 SI LIG 1 0.569 2.207 -1.649 1.00 0.00 Si2-HETATM 43 SE LIG 1 -1.025 -0.751 -2.211 1.00 0.00 SeHETATM 44 BE LIG 1 -0.823 1.190 -2.860 1.00 0.00 BeHETATM 45 LI LIG 1 -1.375 0.943 -0.352 1.00 0.00 LiHETATM 46 LI LIG 1 1.395 -0.111 -2.648 1.00 0.00 LiHETATM 47 SE LIG 1 -1.025 1.698 -0.479 1.00 0.00 SeHETATM 48 BE LIG 1 -0.823 3.640 -1.128 1.00 0.00 BeHETATM 49 LI LIG 1 1.395 2.338 -0.916 1.00 0.00 LiHETATM 50 SI LIG 1 -1.553 -3.917 -3.381 1.00 0.00 Si2-HETATM 51 BE LIG 1 -2.944 -4.933 -4.592 1.00 0.00 BeHETATM 52 SI LIG 1 -1.553 -1.467 -1.649 1.00 0.00 Si2-HETATM 53 SE LIG 1 -3.147 -4.425 -2.211 1.00 0.00 SeHETATM 54 BE LIG 1 -2.944 -2.484 -2.860 1.00 0.00 BeHETATM 55 LI LIG 1 -3.497 -2.731 -0.352 1.00 0.00 LiHETATM 56 LI LIG 1 -0.726 -3.786 -2.648 1.00 0.00 LiHETATM 57 SE LIG 1 -3.147 -1.976 -0.479 1.00 0.00 SeHETATM 58 BE LIG 1 -2.944 -0.034 -1.128 1.00 0.00 BeHETATM 59 LI LIG 1 -0.726 -1.336 -0.916 1.00 0.00 LiHETATM 60 LI LIG 1 4.989 -0.281 -3.816 1.00 0.00 LiHETATM 61 LI LIG 1 4.989 2.168 -2.084 1.00 0.00 LiHETATM 62 LI LIG 1 4.989 4.618 -0.352 1.00 0.00 LiHETATM 63 LI LIG 1 2.867 -3.956 -3.816 1.00 0.00 LiHETATM 64 SI LIG 1 4.811 -0.242 -3.381 1.00 0.00 Si2-HETATM 65 SE LIG 1 3.217 -3.201 -3.943 1.00 0.00 Se21ETATM 66 BE LIG 1 3.420 -1.259 -4.592 1.00 0.00 BeHETATM 67 LI LIG 1 2.867 -1.506 -2.084 1.00 0.00 LiHETATM 68 SI LIG 1 4.811 2.207 -1.649 1.00 0.00 Si2-HETATM 69 SE LIG 1 3.217 -0.751 -2.211 1.00 0.00 SeHETATM 70 BE LIG 1 3.420 1.190 -2.860 1.00 0.00 BeHETATM 71 LI LIG 1 2.867 0.943 -0.352 1.00 0.00 LiHETATM 72 SE LIG 1 3.217 1.698 -0.479 1.00 0.00 SeHETATM 73 BE LIG 1 3.420 3.640 -1.128 1.00 0.00 BeHETATM 74 SI LIG 1 2.690 -3.917 -3.381 1.00 0.00 Si2-HETATM 75 BE LIG 1 1.298 -4.933 -4.592 1.00 0.00 BeHETATM 76 SI LIG 1 2.690 -1.467 -1.649 1.00 0.00 Si2-HETATM 77 SE LIG 1 1.096 -4.425 -2.211 1.00 0.00 SeHETATM 78 BE LIG 1 1.298 -2.484 -2.860 1.00 0.00 BeHETATM 79 LI LIG 1 0.746 -2.731 -0.352 1.00 0.00 LiHETATM 80 LI LIG 1 3.516 -3.786 -2.648 1.00 0.00 LiHETATM 81 SE LIG 1 1.096 -1.976 -0.479 1.00 0.00 SeHETATM 82 BE LIG 1 1.298 -0.034 -1.128 1.00 0.00 BeHETATM 83 LI LIG 1 3.516 -1.336 -0.916 1.00 0.00 LiHETATM 84 BE LIG 1 -0.823 -3.709 -1.128 1.00 0.00 BeHETATM 85 LI LIG 1 4.989 -2.731 -0.352 1.00 0.00 LiHETATM 86 BE LIG 1 3.420 -3.709 -1.128 1.00 0.00 BeCONECT 1 10 14 4 5CONECT 1 8CONECT 2 7 17 9 10CONECT 2CONECT 3 11 19 13 14CONECT 3CONECT 4 1 10 13 14CONECT 4 12 44 5 16CONECT 4CONECT 5 1 4 14 8CONECT 5 16CONECT 6 29 33 24 25CONECT 6 27CONECT 7 2 18 54 20CONECT 7 9CONECT 8 1 5 10 13CONECT 8 14 44 16 48CONECT 8CONECT 9 2 7 17 20CONECT 9 10CONECT 10 1 2 4 8CONECT 10 9 13CONECT 11 3 20 58 21CONECT 11 13CONECT 12 4 39 44 26 22ONECT 12 37 28 29CONECT 13 3 4 8 10EONCCT 13 11 19 21 14EONCCT 13EONCCT 14 1 3 4 5EONCCT 14 8 13EONCCT 15 21EONCCT 16 4 5 8 44CONECT 16 48 30 42 32CONECT 16 33CONECT 17 2 9 54 20CONECT 17 58CONECT 18 7 51 54 36CONECT 18 38 50 39CONECT 19 3 13 58 21CONECT 19CONECT 20 7 9 11 17CONECT 20 54 58 43 40CONECT 20 52 44CONECT 21 11 13 15 19CONECT 21 58 45 47 48CONECT 21CONECT 22 53 54CONECT 23 55 57 58CONECT 24 6 29 32 33CONECT 24 31 70 25 35CONECT 24CONECT 25 6 24 33 27CONECT 25 35CONECT 26 12 39 43 44CONECT 26 41 78 46 28CONECT 26CONECT 27 6 25 29 32CONECT 27 33 70 35 73CONECT 27CONECT 28 12 26 44 37CONECT 28 46 29CONECT 29 6 12 24 27CONECT 29 28 32CONECT 30 16 44 47 48CONECT 30 46 82 49 32CONECT 30CONECT 31 24 60 64 66CONECT 31 70CONECT 32 16 24 27 29CONECT 32 30 48 42 49 23ONECT 32 33CONECT 33 6 16 24 25CONECT 33 27 32CONECT 34 48 49CONECT 35 24 25 27 70CONECT 35 61 68 73CONECT 36 18 51 53 54CONECT 36 38 56CONECT 37 12 28 39 43CONECT 37 44 78 46 82CONECT 37CONECT 38 18 36 54 50CONECT 38 56 39CONECT 39 12 18 26 37CONECT 39 38 43CONECT 40 20 54 57 58CONECT 40 56 84 43 59CONECT 40CONECT 41 26 75 78 63CONECT 41 65 74 66CONECT 42 16 32 44 47CONECT 42 48 82 49CONECT 43 20 26 37 39CONECT 43 40 58 52 59CONECT 43 44CONECT 44 4 8 12 16CONECT 44 20 26 28 30CONECT 44 37 42 43 47CONECT 44CONECT 45 21 58 59 47CONECT 45CONECT 46 26 28 30 37CONECT 46 78 82 69 67CONECT 46 76 70CONECT 47 21 30 42 44CONECT 47 45 48CONECT 48 8 16 21 30CONECT 48 32 34 42 47CONECT 48CONECT 49 30 32 34 42CONECT 49 82 71 72 73CONECT 49CONECT 50 18 38 51 53CONECT 50 54 56 84CONECT 51 18 36 50 53CONECT 51 24ONECT 52 20 43 54 57CONECT 52 58 84 59CONECT 53 22 36 50 51CONECT 53 54CONECT 54 7 17 18 20CONECT 54 22 36 38 40CONECT 54 50 52 53 57CONECT 54CONECT 55 23 57CONECT 56 36 38 40 50CONECT 56 84 77 78CONECT 57 23 40 52 54CONECT 57 55 58CONECT 58 11 17 19 20CONECT 58 21 23 40 43CONECT 58 45 52 57CONECT 59 40 43 45 52CONECT 59 84 79 81 82CONECT 59CONECT 60 31 66 69 70CONECT 60CONECT 61 35 70 72 73CONECT 61CONECT 62 73CONECT 63 41 75 77 78CONECT 63 65 80CONECT 64 31 66 69 70CONECT 64CONECT 65 41 63 78 74CONECT 65 80 66CONECT 66 31 41 60 64CONECT 66 65 69CONECT 67 46 78 81 82CONECT 67 80 86 69 83CONECT 67CONECT 68 35 70 72 73CONECT 68CONECT 69 46 60 64 66CONECT 69 67 82 76 83CONECT 69 70CONECT 70 24 27 31 35CONECT 70 46 60 61 64CONECT 70 68 69 72CONECT 71 49 82 83 72CONECT 71CONECT 72 49 61 68 70 25ONECT 72 71 73CONECT 73 27 35 49 61CONECT 73 62 68 72CONECT 74 41 65 75 77CONECT 74 78 80 86CONECT 75 41 63 74 77CONECT 75CONECT 76 46 69 78 81CONECT 76 82 86 83CONECT 77 56 63 74 75CONECT 77 84 78CONECT 78 26 37 41 46CONECT 78 56 63 65 67CONECT 78 74 76 77 81CONECT 78CONECT 79 59 84 81CONECT 80 63 65 67 74CONECT 80 86CONECT 81 59 67 76 78CONECT 81 79 82CONECT 82 30 37 42 46CONECT 82 49 59 67 69CONECT 82 71 76 81CONECT 83 67 69 71 76CONECT 83 85 86CONECT 84 40 50 52 56CONECT 84 59 77 79CONECT 85 83 86CONECT 86 67 74 76 80CONECT 86 83 85MASTER 0 0 0 0 0 0 0 0 86 0 86 0END Be HLi Se Si HEADER CSD ENTRY Be HLi Se Si AUTHOR GENERATED BY OPEN BABEL 2.3.2 [34] Be HLi Se Si15