/Users/andrea/_magisterarbeit/korpus/clean/testkorpus/1/file3.html NN ----------------------------------------- : research NN papers NNS Volume NN 61 CD Part NN 6 CD Pages NP 575 CD 580 CD November NP 2005 CD Received VVD 23 CD March NP 2005 CD Accepted JJ 5 CD October NP 2005 CD International NP Union NP of IN Crystallography NN 2005 CD Report NN of IN the DT Working NP Group NP on IN Crystal NP Phase NN Identifiers NNS I PP . SENT David NP Brown NP , , a DT Sidney NP C NP . SENT Abrahams NP , , b LS Michael NP Berndt NP , , c LS John NP Faber NP , , d NN Vicky NP L NP . SENT Karen NP , , e NN W NP . SENT D SYM . SENT Sam NP Motherwell NP , , f NN Pierre NP Villars NP , , g NN John NP D NP . SENT Westbrookh NP and CC Brian NP McMahoni NP aBrockhouse NP Institute NP for IN Materials NPS Research NP , , McMaster NP University NP , , Hamilton NP , , Ontario NP L NP 8 CD S NP 4 CD M NP 1 CD , , Canada NP , , bPhysics NP Department NP , , Southern NP Oregon NP University NP , , 1250 CD Siskiyou NP Boulevard NP , , Ashland NP , , OR CC 97520 CD 5074 CD , , USA NP , , cCrystal NP Impact NP , , Postfach NP 1251 CD , , D NP 53002 CD Bonn NP , , Germany NP , , dInternational NP Centre NP for IN Diffraction NN Data NP , , 12 CD Campus NP Boulevard NP , , Newtown NP Square NP , , PA NN 19073 CD 3273 CD , , USA NP , , eNational JJ Institute NP for IN Standards NPS and CC Technology NP and CC the DT Inorganic JJ Crystal NP Structure NN Database NN , , 100 CD Bureau NP Drive NP Stop NP 8520 CD , , Gaithersburg NP , , MD NP 20899 CD , , USA NP , , fCambridge NN Crystallographic JJ Data NP Centre NP , , 12 CD Union NP Road NP , , Cambridge NP CB NP 2 CD 1 CD EZ NP , , England NP , , gPauling NP File NP , , Material NN Phases NNS Data NP System NP , , 400 CD Schwanden NP , , CH NP 6354 CD Vitznau NP , , Switzerland NP , , hProtein NP Databank NP , , RCSB NP , , Department NP of IN Chemistry NN , , Rutgers NP , , The DT State NP University NP of IN New NP Jersey NP , , 610 CD Taylor NP Road NP , , Piscataway NP , , NJ NP , , USA NP , , and CC iInternational JJ Union NN of IN Crystallography NN , , 5 CD Abbey NP Square NP , , Chester NP CH NP 1 CD 2 CD HU NP , , EnglandCorrespondence NN e NN mail NN . SENT idbrown NP mcmaster NP . SENT ca MD The DT proposed VVN crystalline JJ phase NN identifier NN consists VVZ of IN a DT number NN of IN components NNS layers NNS describing VVG enough JJ properties NNS of IN the DT phase NN to TO allow VV a DT unique JJ identification NN . SENT These DT layers NNS consist VVP of IN the DT chemical NN formula NN , , a DT flag NN indicating VVG the DT state NN of IN matter NN , , the DT space NN group NN number NN and CC the DT Wyckoff NP sequence NN . SENT They PP are VBP defined VVN in IN such PDT a DT way NN that IN they PP can MD be VB incorporated VVN into IN the DT IUPAC NP International NP Chemical NP Identifier NN InChI NP proposed VVN by IN the DT International NP Union NP of IN Pure JJ and CC Applied NP Chemistry NN IUPAC NP . SENT Keywords NNS . SENT crystal NN phase NN identifiers NNS . SENT nomenclature NN . SENT 1 LS . SENT Introduction NN The DT International NP Union NP of IN Pure JJ and CC Applied NP Chemistry NN IUPAC NP has VHZ been VBN examining VVG standards NNS for IN the DT electronic JJ representation NN of IN chemical NN information NN , , and CC as IN part NN of IN this DT effort NN it PP has VHZ established VVN a DT Working NP Group NP in IN conjunction NN with IN the DT USA NP National NP Institute NP for IN Standards NPS and CC Technology NP NIST NP to TO propose VV an DT IUPAC NP International NP Chemical NP Identifier NN InChI NP , , which WDT would MD uniquely RB identify VV any DT chemical JJ compound NN appearing VVG in IN an DT electronic JJ database NN . SENT The DT InChI NP Working NP Group NP approached VVD the DT Commission NP on IN Crystallographic JJ Nomenclature NN CCN NP of IN the DT International NP Union NP of IN Crystallography NN IUCr NP to TO enquire VV if IN any DT conventions NNS existed VVD for IN a DT crystalline JJ phase NN identifier NN that WDT might MD be VB incorporated VVN into IN InChI NP . SENT As IN the DT only JJ such JJ convention NN already RB approved VVD by IN the DT CCN NP on IN phase NN transition NN nomenclature NN Tol NP dano NP et CC al NP . SENT , , 1998 CD , , 2001 CD is VBZ not RB readily RB adaptable JJ for IN electronic JJ use NN , , the DT CCN NP established VVD the DT Working NP Group NP on IN Crystalline JJ Phase NN Identifiers NNS to TO make VV recommendations NNS that WDT could MD be VB of IN use NN to TO the DT InChI NP Working NP Group NP . SENT This DT document NN is VBZ the DT report NN of IN this DT Group NP . SENT The DT Working NP Group NP carried VVD out IN all PDT its PP$ discussions NNS by IN e NN mail NN , , initially RB independently RB of IN the DT InChI NP project NN , , but CC the DT resulting VVG recommendations NNS of IN the DT two CD groups NNS developed VVD structures NNS for IN the DT identifiers NNS that WDT are VBP so RB similar JJ that IN incorporating VVG the DT crystalline JJ phase NN information NN into IN InChI NP should MD be VB trivial JJ . SENT Our PP$ recommendations NNS are VBP therefore RB cast VVN in IN the DT form NN of IN additions NNS to TO InChI NP , , in IN the DT knowledge NN that IN the DT resulting VVG identifier NN can MD be VB as RB readily RB used VVN by IN the DT crystallographic JJ as RB by IN the DT chemical NN community NN . SENT 2 LS . SENT Terms NNS of IN reference NN of IN the DT Working NP Group NP The NP Working NP Group NP was VBD charged VVN with IN recommending VVG to TO the DT IUCr NP Commission NP on IN Crystallographic JJ Nomenclature NN . SENT 1 LS . SENT the DT best JJS method NN of IN defining VVG a DT crystalline JJ phase NN identifier NN that IN uniquely RB and CC unambiguously RB identifies VVZ each DT crystalline JJ phase NN in IN a DT way NN that WDT would MD allow VV it PP to TO be VB used VVN to TO link VV the DT same JJ material NN appearing VVG in IN different JJ electronic JJ databases NNS . SENT 2 LS . SENT the DT best JJS way NN in IN which WDT this DT identifier NN can MD be VB implemented VVN , , including VVG its PP$ incorporation NN in IN the DT CCN NP recommended JJ phase NN transition NN nomenclature NN . SENT Keeping VVG in IN mind NN that IN the DT primary JJ purpose NN of IN the DT crystalline JJ phase NN identifier NN is VBZ to TO allow VV the DT properties NNS of IN a DT given VVN material NN to TO be VB located VVN in IN different JJ databases NNS , , the DT Working NP Group NP should MD consult VV with IN appropriate JJ crystallographic JJ databases NNS to TO ensure VV that IN the DT proposed VVN identifier NN will MD be VB acceptable JJ . SENT The DT following NN were VBD appointed VVN members NNS of IN the DT Working NP Group NP . SENT David NP Brown NP Chair NN Sidney NP Abrahams NP Chair NN of IN CCN NP ex JJ officio NN at IN time NN the DT Working NP Group NP was VBD established VVN Michael NP Berndt NP Crystal NP Impact NP deceased JJ John NP Faber NP International NP Centre NP for IN Diffraction NN Data NP , , ICDD NP Vicky NP Karen NP National NP Institute NP for IN Standards NPS and CC Technology NP , , NIST NP , , and CC the DT Inorganic JJ Crystal NP Structure NN Database NN , , ICSD NP Sam NP Motherwell NP Cambridge NP Crystallographic JJ Data NP Centre NP , , CCDC NP Jean NP Claude NP Tol NP dano NP Chair NN CCN NP Working NP Group NP on IN Phase NN Transition NN Nomenclature NN resigned VVD during IN the DT working VVG phase NN of IN the DT Group NP Pierre NP Villars NP Pauling NP File NP John NP Westbrook NP Protein NN Databank NP Brian NP McMahon NP IUCr NP , , consultant NN . SENT 3 LS . SENT General JJ considerations NNS Early JJ discussions NNS revealed VVN that IN many JJ phases NNS have VHP not RB been VBN sufficiently RB well RB characterized VVN to TO allow VV an DT unambiguous JJ assignment NN of IN an DT identifier NN , , and CC in IN some DT cases NNS phases NNS have VHP been VBN incorrectly RB characterized VVN . SENT In IN these DT situations NNS , , no DT identifier NN can MD be VB expected VVN to TO meet VV the DT requirements NNS of IN the DT terms NNS of IN reference NN but CC an DT identifier NN may MD be VB able JJ to TO retrieve VV a DT number NN of IN possible JJ matches NNS from IN which WDT the DT user NN could MD make VV a DT final JJ choice NN . SENT For IN well RB characterized VVN materials NNS , , the DT Working NP Group NP examined VVD two CD models NNS . SENT In IN the DT first JJ , , an DT arbitrary JJ character NN string NN is VBZ assigned VVN to TO each DT crystallographic JJ phase NN by IN a DT competent JJ authority NN similar JJ to TO the DT Chemical NP Abstracts NNS Registry NN Number NP . SENT In IN the DT second JJ , , a DT character NN string NN is VBZ generated VVN from IN the DT known VVN properties NNS of IN the DT compound NN according VVG to TO a DT defined VVN set NN of IN rules NNS . SENT The DT first JJ choice NN was VBD rejected VVN on IN the DT grounds NNS that IN we PP would MD be VB unlikely JJ to TO find VV a DT competent JJ authority NN willing JJ to TO take VV on IN the DT project NN . SENT Such PDT an DT authority NN would MD require VV external JJ funding NN , , since IN it PP would MD have VH to TO assign VV identifiers NNS on IN request NN in IN a DT timely JJ manner NN and CC would MD have VH to TO maintain VV a DT public JJ list NN of IN the DT identifiers NNS already RB assigned VVN . SENT The DT second JJ choice NN has VHZ the DT advantage NN that IN the DT identifier NN can MD be VB constructed VVN by IN anyone NN with IN access NN to TO the DT information NN needed VVD to TO characterize VV the DT material NN . SENT The DT identifier NN can MD be VB kept VVN to TO a DT manageable JJ size NN because IN it PP only RB needs VVZ to TO include VV sufficient JJ information NN to TO distinguish VV between IN known VVN phases NNS . SENT Even RB if IN more JJR information NN about IN the DT phase NN is VBZ available JJ , , it PP is VBZ not RB included VVN in IN the DT identifier NN if IN it PP is VBZ not RB needed VVN for IN characterization NN . SENT For IN example NN , , OsI NP 3 CD , , which WDT is VBZ known VVN in IN only RB one CD crystalline JJ form NN , , is VBZ fully RB characterized VVN by IN its PP$ chemical NN formula NN alone RB and CC no DT further JJR information NN , , chemical NN or CC crystallographic JJ , , need MD be VB included VVN . SENT The DT first JJ component NN of IN any DT phase NN identifier NN must MD be VB the DT composition NN and CC , , where WRB necessary JJ , , the DT isomer NN . SENT Only RB then RB does VVZ it PP make VV sense NN to TO identify VV the DT crystalline JJ form NN . SENT Since IN InChI NP is VBZ designed VVN to TO identify VV the DT composition NN and CC bond NN topology NN of IN the DT compound NN , , the DT Working NP Group's NP job NN was VBD to TO suggest VV an DT identifier NN that WDT would MD distinguish VV between IN the DT different JJ crystalline JJ forms NNS of IN a DT given VVN chemical NN compound NN . SENT 4 LS . SENT The DT InChI NP identifier NN Before IN presenting VVG the DT recommendations NNS of IN the DT Working NP Group NP , , we PP give VVP a DT brief JJ description NN of IN the DT proposed VVN InChI NP , , which WDT at IN the DT time NN of IN writing NN had VHD not RB been VBN officially RB adopted VVN by IN IUPAC NP . SENT The DT InChI NP Working NP Group NP is VBZ recommending VVG an DT identifier NN made VVD up RP of IN several JJ components NNS or CC layers NNS . SENT The DT first JJ top JJ layer NN , , which WDT is VBZ always RB present JJ , , gives VVZ the DT chemical NN composition NN . SENT The DT lower JJR layers NNS , , which WDT constitute VVP the DT identifier NN proper JJ , , are VBP included VVN only RB if IN they PP are VBP necessary JJ to TO distinguish VV between IN two CD compounds NNS with IN the DT same JJ composition NN . SENT The DT second JJ layer NN distinguishes VVZ between IN different JJ isomers NNS by IN describing VVG the DT bond NN topology NN . SENT It PP contains VVZ several JJ sublayers NNS or CC levels NNS , , the DT first JJ giving VVG the DT bonding VVG topology NN ignoring VVG all PDT the DT bonds NNS to TO metals NNS , , cations NNS and CC H NN atoms NNS . SENT The DT second JJ level NN adds VVZ the DT bonding VVG to TO fixed JJ H NN atoms NNS , , the DT third NN adds VVZ the DT bonding VVG to TO variable JJ H NP atoms NNS to TO distinguish VV between IN tautomers NNS if IN this DT is VBZ needed VVN and CC the DT fourth JJ level NN adds VVZ bonds NNS to TO metal NN atoms NNS and CC cations NNS and CC is VBZ used VVN in IN the DT rare JJ cases NNS when WRB a DT compound NN forms VVZ different JJ coordination NN isomers NNS . SENT The DT third JJ layer NN contains VVZ information NN on IN chiral NP centers NNS and CC is VBZ included VVN only RB when WRB it PP is VBZ necessary JJ to TO distinguish VV between IN stereoisomers NNS . SENT The DT fourth JJ layer NN is VBZ used VVN to TO identify VV isotopically RB enriched VVN compounds NNS . SENT Further JJR layers NNS can MD be VB added VVN as IN needed VVN . SENT For IN many JJ compounds NNS , , only RB the DT first JJ layer NN is VBZ needed VVN and CC for IN most JJS of IN the DT others NNS it PP is VBZ only RB necessary JJ to TO add VV the DT top JJ levels NNS of IN the DT second JJ layer NN . SENT 4 LS . SENT 1 LS . SENT Construction NN of IN the DT IUPAC NP chemical NN identifier NN At IN the DT time NN of IN writing NN , , the DT final JJ form NN of IN InChI NP had VHD not RB been VBN fixed VVN , , but CC sufficient JJ details NNS had VHD been VBN developed VVN to TO allow VV the DT definition NN of IN a DT crystalline JJ phase NN identifier NN . SENT InChI NP can MD be VB formatted VVN in IN different JJ ways NNS , , in IN particular JJ as IN an DT ASCII NP string NN or CC an DT XML NP file NN . SENT As IN the DT ASCII NP string NN is VBZ more RBR compact JJ and CC easier JJR to TO follow VV , , InChI NP is VBZ described VVN below IN in IN this DT format NN . SENT In IN the DT following VVG example NN a DT slash NN , , , , is VBZ used VVN to TO separate VV the DT layers NNS . SENT 1 LS . SENT 00 CD Beta JJ C NP 6 CD H NN 9 CD N NP 3 CD O NN 3 CD CT NP . SENT 7 CD 4 CD 10 JJ 1 CD 2 CD 5 CD 8 CD 11 JJ 3 CD 1 CD 6 CD 9 CD 12 CD H NN . SENT 1 CD 3 CD H NN , , H NP 2 CD , , 7 CD , , 10 CD H NP 2 CD , , 8 CD , , 11 CD H NP 2 CD , , 9 CD , , 12 CD SC NP . SENT 1 CD , , 2 CD , , 3 CD I NN . SENT 1 CD D NP SC NP . SENT m NN is VBZ . SENT 0 CD ST NP . SENT absThe NN following NN is VBZ an DT explanation NN of IN the DT above IN InChI NP . SENT The DT important JJ items NNS are VBP the DT first JJ three CD or CC four CD the DT remainder NN in IN this DT example NN deal NN with IN a DT description NN of IN the DT stereochemistry NN and CC will MD not RB be VB frequently RB used VVN . SENT 1 LS . SENT 00 CD Beta NP Version NP of IN InChI NP C NP 6 CD H NN 9 CD N NP 3 CD O NN 3 CD Sum NP formula NN The DT identifier NN proper JJ begins VVZ here RB CT NP . SENT 7 CD 4 CD 10 JJ 1 CD 2 CD 5 CD 8 CD 11 JJ 3 CD 1 CD 6 CD 9 CD 12 CD Basic JJ connectivity NN H NN . SENT 1 CD 3 CD H NN , , H NP 2 CD , , 7 CD , , 10 CD H NP 2 CD , , 8 CD , , 11 CD H NP 2 CD , , 9 CD , , 12 CD Hydrogen NN connectivity NN SC NP . SENT 1 CD , , 2 CD , , 3 CD Stereocenters NP , , sp NN 3 CD I NN . SENT 1 CD D NP Isotopes NNS H NP 1 CD is VBZ deuterium NN SC NP . SENT m NN Same JJ as IN in IN main JJ is VBZ . SENT 0 CD Inverted JJ stereo JJ absolute JJ stereo NN only RB ST NP . SENT abs NP Abs NP absolute JJ , , rel JJ relative JJ or CC rac JJ racemic JJ End NN of IN identifier NN The DT identifier NN may MD be VB followed VVN by IN auxiliary JJ information NN such JJ as IN atomic JJ coordinates VVZ . SENT These DT are VBP not RB part NN of IN the DT identifier NN proper JJ and CC are VBP not RB shown VVN here RB . SENT They PP are VBP not RB further RBR discussed VVN in IN this DT report NN . SENT All DT but CC the DT first JJ two CD items NNS which WDT are VBP required VVN and CC are VBP not RB part NN of IN the DT identifier NN proper JJ are VBP introduced VVN by IN one CD of IN the DT following VVG tags NNS . SENT CT NP . SENT . SENT connectivity NN H NN . SENT . SENT H NP atoms NNS C NP . SENT . SENT charge NN DB NP . SENT . SENT double JJ bond NN stereo NN SC NP . SENT . SENT stereo JJ centers NNS sp JJ 3 CD is VBZ . SENT . SENT mark NN sp NN 3 CD inverted JJ stereo JJ SR NN . SENT . SENT mark NN sp NN 3 CD racemic JJ stereo NN ST NP . SENT . SENT abs NP , , rel NN , , rac NN I NN . SENT . SENT isotopic JJ atoms NNS fH NN . SENT . SENT fixed JJ H NP first JJ item NN in IN non JJ taut JJ N NP . SENT . SENT original JJ atom NN numbers NNS in IN canonical JJ order NN NT NN . SENT . SENT non JJ tautomeric JJ original JJ atom NN numbers NNS in IN canonical JJ order NN first JJ item NN in IN non JJ tautomeric JJ aux NP info NN E NN . SENT . SENT atoms NNS equivalence NN tE NN . SENT . SENT tautomeric JJ groups NNS equivalence NN iC NP . SENT . SENT inverted JJ stereo JJ centers NNS iN IN . SENT . SENT inverted JJ sp NN 3 CD stereo NN original JJ atom NN numbers NNS in IN canonical JJ order NN NI NP . SENT . SENT isotopic JJ original JJ atom NN numbers NNS in IN canonical JJ order NN first JJ item NN in IN isotopic JJ aux NP info NN TR NP . SENT . SENT transposition NN of IN components NNS in IN non JJ tautomeric JJ representation NN CRV NP . SENT . SENT charges NNS , , radical JJ , , valence NN XYZ NP . SENT . SENT xyz NP coordinates VVZ The DT development NN of IN InChI NP has VHZ so RB far RB focused VVN on IN organic JJ molecules NNS and CC resolving VVG isomers NNS , , tautomers NNS and CC enantiomers NNS . SENT Version NN 1 CD . SENT 0 CD will MD therefore RB be VB restricted VVN to TO describing VVG the DT topology NN of IN finite JJ molecules NNS and CC is VBZ not RB being VBG designed VVN to TO describe VV the DT connectivity NN of IN infinite JJ structures NNS . SENT This DT should MD not RB present VV a DT problem NN for IN devising VVG an DT InChI NP for IN crystalline JJ phase NN identification NN because IN , , if IN the DT composition NN and CC space NN group NN of IN an DT infinitely RB connected VVN inorganic JJ compound NN are VBP given VVN the DT two CD essential JJ layers NNS for IN any DT phase NN identification NN , , the DT connectivity NN is VBZ rarely RB needed VVN . SENT 5 LS . SENT Recommendations NNS We PP RECOMMEND VVP that IN the DT phase NN identifier NN be VB included VVN as IN part NN of IN the DT proposed VVN InChI NP symbol NN and CC that IN the DT crystallographic JJ characterization NN appear VVP in IN InChI NP in IN three CD additional JJ layers NNS , , which WDT are VBP numbered VVN 5 CD , , 6 CD and CC 7 CD in IN the DT recommendations NNS below RB . SENT Note NN that IN it PP is VBZ only RB necessary JJ to TO define VV the DT format NN of IN the DT value NN of IN each DT layer NN . SENT The DT layers NNS can MD be VB assembled VVN in IN various JJ ways NNS as IN they PP are VBP in IN the DT InChI NP standard NN , , e NN . SENT g NN . SENT as IN an DT ASCII NP string NN labeled VVN with IN tags NNS used VVN in IN this DT document NN or CC as IN an DT XML NP file NN . SENT There EX is VBZ no DT canonical JJ form NN for IN the DT whole JJ identifier NN , , only RB for IN the DT individual JJ layers NNS , , which WDT may MD be VB used VVN with IN or CC without IN their PP$ associated JJ tag NN . SENT 5 LS . SENT 1 LS . SENT Layer NN 5 CD . SENT state NN of IN matter NN This DT layer NN gives VVZ the DT state NN of IN matter NN . SENT gas NN , , liquid JJ , , crystal NN etc NN . SENT according VVG to TO the DT following VVG enumeration NN list NN . SENT gas NN gas NN phase NN liq JJ liquid JJ phase NN sol NN solid JJ phase NN of IN unknown JJ form NN xtl NN crystalline JJ solid JJ qxl NN quasicrystal JJ ams NP amorphous JJ solid JJ lxl NN liquid JJ crystal NN or CC other JJ anomalous JJ quasi NP liquid JJ phase NN Only RB if IN this DT flag NN is VBZ set VVN to TO xtl NN would MD layers NNS 6 CD and NP 7 CD be VB needed VVN . SENT A DT crystal NN is VBZ defined VVN as IN a DT phase NN for IN which WDT , , in IN principle NN , , it PP is VBZ possible JJ to TO assign VV a DT space NN group NN , , even RB if IN that DT space NN group NN is VBZ only RB related VVN to TO the DT full JJ space NN group NN as IN in IN the DT case NN of IN aperiodic JJ structures NNS . SENT The DT presence NN therefore RB of IN a DT space NN group NN field NN implies VVZ that IN the DT state NN of IN matter NN is VBZ xtl NN . SENT In IN the DT case NN where WRB the DT space NN group NN is VBZ given VVN , , the DT state NN of IN matter NN field NN is VBZ redundant JJ and CC may MD be VB omitted VVN although IN it PP is VBZ included VVN in IN some DT of IN the DT examples NNS below IN by IN way NN of IN illustration NN . SENT 5 LS . SENT 2 LS . SENT Layer NN 6 CD . SENT space NN group NN This DT layer NN contains VVZ the DT space NN group NN number NN as IN given VVN in IN International NP Tables NP for IN Crystallography NN 2005 CD , , Vol NP . SENT A DT . SENT It PP consists VVZ of IN a DT number NN between IN 1 CD and CC 230 CD that WDT uniquely RB identifies VVZ the DT space NN group NN type NN except IN for IN aperiodic JJ crystals NNS , , cf NN . SENT Jansen NP et NP al NP . SENT 2002 CD . SENT The DT only JJ ambiguity NN occurs VVZ for IN space NN groups NNS such JJ as IN P NN 41 CD No RB . SENT 76 CD and CC P NN 43 CD No RB . SENT 78 CD that WDT are VBP identical JJ except IN for IN their PP$ chirality NN , , which WDT is VBZ more RBR appropriately RB identified VVN in IN the DT InChI NP stereochemistry NN layer NN . SENT Chirality NP is VBZ an DT important JJ molecular JJ property NN but CC the DT chirality NN of IN a DT crystal NN , , which WDT is VBZ often RB not RB determined VVN , , is VBZ usually RB only RB of IN interest NN if IN the DT crystal NN contains VVZ a DT chiral NP molecule NN . SENT Chiral NP space NN groups NNS should MD therefore RB be VB treated VVN as IN equivalent NN . SENT We PP recommend VVP that IN only RB the DT lowest JJS number NN of IN each DT chiral NP pair NN of IN space NN groups NNS be VB given VVN , , but CC search NN algorithms NNS should MD equivalence NN these DT pairs NNS in IN case NN the DT higher JJR space NN group NN number NN is VBZ inadvertently RB used VVN . SENT The DT equivalent JJ space NN groups NNS are VBP listed VVN below RB . SENT Problems NNS in IN assigning VVG the DT space NN group NN can MD arise VV in IN several JJ situations NNS . SENT Many JJ inorganic JJ compounds NNS have VHP polymorphs NNS with IN similar JJ structures NNS that WDT crystallize VV with IN different JJ , , but CC related VVN , , space NN groups NNS . SENT In IN these DT cases NNS , , it PP is VBZ easy JJ to TO assign VV the DT wrong JJ space NN group NN if IN only RB a DT subcell NN of IN the DT true JJ crystallographic JJ unit NN cell NN is VBZ reported VVN . SENT Incommensurately RB modulated VVN structures NNS , , which WDT are VBP frequently RB associated VVN with IN polymorphism NN , , have VHP additional JJ symmetries NNS that WDT do VVP not RB appear VV in IN the DT standard JJ table NN of IN space NN groups NNS . SENT Usually RB an DT average JJ space NN group NN can MD be VB assigned VVN , , but CC this DT is VBZ not RB always RB unique JJ . SENT Quasicrystals NP cannot NN be VB assigned VVN a DT conventional JJ space NN group NN and CC are VBP best RBS treated VVN as IN a DT different JJ state NN of IN matter NN see VVP 5 CD . SENT 1 LS . SENT 5 LS . SENT 3 LS . SENT Layer NN 7 CD . SENT Wyckoff NP sequence NN In IN the DT rare JJ event NN that IN two CD phases NNS of IN the DT same JJ compound NN have VHP the DT same JJ space NN group NN , , the DT Wyckoff NP sequence NN can MD be VB given VVN . SENT This DT is VBZ a DT list NN containing VVG the DT Wyckoff NP letters NNS associated VVN with IN the DT occupied JJ special JJ positions NNS sites NNS of IN high JJ symmetry NN . SENT Details NNS of IN the DT special JJ positions NNS and CC their PP$ Wyckoff NP letters NNS for IN all DT 230 CD space NN groups NNS are VBP given VVN in IN International NP Tables NP for IN Crystallography NN 2005 CD , , Vol NP . SENT A DT . SENT Each DT letter NN is VBZ accompanied VVN by IN a DT number NN indicating VVG the DT number NN of IN symmetry NN independent JJ atoms NNS occupying VVG sites NNS of IN that DT kind NN the DT default NN number NN is VBZ 1 CD , , e NN . SENT g NN . SENT a DT 1 CD d SYM 1 CD i NP 6 CD , , which WDT is VBZ written VVN as IN adi NP 6 CD . SENT The DT enumeration NN list NN contains VVZ all PDT the DT letters NNS of IN the DT alphabet NN plus CC for IN alpha NN and CC the DT letters NNS are VBP listed VVN in IN alphabetic JJ order NN . SENT Before IN determining VVG the DT Wyckoff NP sequence NN , , it PP is VBZ essential JJ that IN the DT structure NN be VB standardized JJ using VVG the DT procedure NN described VVD in IN 6 CD . SENT 2 LS . SENT 4 LS . SENT 5 LS . SENT 4 LS . SENT Possible JJ further JJR layers NNS There EX are VBP a DT few JJ cases NNS where WRB the DT layers NNS proposed VVD above RB do VV not RB fully RB differentiate VV between IN distinct JJ phases NNS of IN the DT same JJ compound NN . SENT For IN example NN , , metallic JJ iron NN see VVP 7 CD . SENT 2 LS . SENT 2 CD has VHZ two CD body NN centered VVD cubic JJ phases NNS separated VVN by IN a DT face NN centered VVD cubic JJ phase NN . SENT These DT two CD phases NNS have VHP exactly RB the DT same JJ identifier NN using VVG the DT layers NNS defined VVN above IN . SENT However RB , , they PP could MD be VB differentiated VVN using VVG their PP$ reduced JJ cells NNS . SENT With IN experience NN in IN using VVG the DT layers NNS defined VVN above IN , , the DT need NN for IN further JJR layers NNS may MD become VV apparent JJ . SENT At IN that DT time NN , , it PP would MD be VB appropriate JJ to TO consider VV what WP further JJR layers NNS should MD be VB added VVN . SENT Possibilities NNS include VVP the DT reduced JJ cell NN , , an DT incommensuration NN flag NN or CC an DT indicator NN of IN magnetic JJ or CC electric JJ properties NNS . SENT 6 CD . SENT Proposed VVN additions NNS to TO InChI NP for IN phase NN identification NN This DT section NN provides VVZ the DT text NN that WDT should MD be VB inserted VVN into IN any DT InChI NP definition NN that WDT incorporates VVZ the DT proposals NNS of IN this DT document NN . SENT 6 CD . SENT 1 CD . SENT New JJ tags NNS The DT following NN is VBZ a DT list NN of IN additional JJ tags NNS required VVN for IN phase NN identification NN expressed VVN in IN the DT form NN of IN an DT InChI NP . SENT These DT would MD be VB used VVN in IN conjunction NN with IN existing VVG InChI NP tags NNS . SENT PH NN . SENT phase NN or CC state NN of IN matter NN . SENT Allowed VVN values NNS are VBP . SENT gas NN , , liq NP , , ams NP , , sol NN , , xtl NP , , lxl NN , , qxl NP SG NP . SENT space NN group NN number NN , , integers NNS between IN 1 CD and CC 230 CD WS NN . SENT Wyckoff NP sequence NN , , any DT lower JJR case NN letter NN or CC for IN alpha NN , , possibly RB separated VVN by IN numbers NNS 6 CD . SENT 2 LS . SENT Formal JJ definitions NNS 6 CD . SENT 2 LS . SENT 1 LS . SENT Composition NN The DT composition NN layer NN in IN InChI NP for IN a DT crystalline JJ phase NN must MD give VV the DT contents NNS of IN the DT formula NN unit NN of IN the DT crystal NN . SENT This DT is VBZ a DT unit NN in IN general JJ no DT smaller JJR than IN the DT crystallographic JJ asymmetric JJ unit NN and CC no DT larger JJR than IN the DT primitive JJ unit NN cell NN . SENT It PP is VBZ NOT RB the DT same JJ as IN the DT formula NN of IN the DT molecule NN of IN interest NN unless IN the DT molecule NN is VBZ the DT only JJ component NN of IN the DT crystal NN . SENT All DT components NNS , , including VVG solvents NNS of IN crystallization NN , , MUST MD BE VB EXPLICITLY RB INCLUDED VVN . SENT Wherever WRB possible JJ , , the DT formula NN unit NN is VBZ chosen VVN so RB that IN the DT multipliers NNS of IN the DT elements NNS are VBP integers NNS with IN no DT common JJ divisor NN . SENT In IN cases NNS where WRB it PP is VBZ not RB possible JJ to TO choose VV a DT formula NN unit NN smaller JJR than IN the DT primitive JJ unit NN cell NN without IN using VVG non JJ integral JJ multipliers NNS , , e NN . SENT g NN . SENT FeS NP 1 CD . SENT 83 CD Fe NP 1 CD . SENT 09 CD S NP 2 CD , , La NP 1 CD . SENT 95 CD NiO NP 4 CD . SENT 31 CD and CC many JJ minerals NNS , , the DT size NN of IN the DT formula NN unit NN is VBZ indeterminate JJ and CC only RB the DT relative JJ multipliers NNS are VBP meaningful JJ . SENT Testing NN should MD be VB carried VVN out RP in IN this DT case NN by IN normalizing VVG the DT multipliers NNS . SENT Any DT normalization NN can MD be VB used VVN but CC an DT obvious JJ one NN would MD be VB to TO reduce VV the DT largest JJS multiplier NN to TO 1 CD . SENT 00 CD and CC the DT others NNS in IN proportion NN . SENT When WRB non JJ integral JJ multipliers NNS are VBP encountered VVN , , searches NNS should MD include VV a DT tolerance NN factor NN to TO allow VV for IN experimental JJ uncertainties NNS or CC to TO retrieve VV related JJ compounds NNS of IN the DT same JJ phase NN having VHG a DT similar JJ but CC not RB identical JJ composition NN . SENT The DT tolerance NN should MD be VB large JJ enough RB to TO recognize VV that IN phase NN identifiers NNS which WDT include VVP trace VV elements NNS are VBP equivalent JJ to TO phase VV identifiers NNS in IN which WDT the DT trace VV elements NNS have VHP been VBN omitted VVN either RB because IN they PP were VBD not RB determined VVN or CC because IN they PP were VBD not RB considered VVN to TO be VB important JJ . SENT The DT size NN of IN the DT tolerance NN factor NN is VBZ not RB defined VVN in IN this DT standard NN and CC its PP$ choice NN will MD be VB determined VVN by IN the DT nature NN of IN the DT required JJ search NN . SENT For IN example NN , , a DT search NN on IN FeS NP 2 CD might MD include VV a DT tolerance NN factor NN of IN 0 CD . SENT 2 LS to TO be VB sure JJ of IN locating VVG all DT examples NNS of IN the DT phase NN . SENT 6 CD . SENT 2 LS . SENT 2 LS . SENT PH NN . SENT the DT state NN of IN matter NN Seven CD flags NNS are VBP defined VVN for IN a DT number NN of IN different JJ states NNS . SENT gas NN gasliq JJ liquidams NNS amorphoussol NN solid JJ of IN unknown JJ formxtl NN crystal NN capable JJ of IN being VBG assigned VVN a DT space NN group NN lxl NN liquid JJ crystalqxl NN quasicrystalOnly RB if IN the DT value NN of IN PH NN is VBZ xtl NN will MD the DT following VVG two CD layers NNS be VB meaningful JJ . SENT Therefore RB , , if IN the DT SG NP . SENT field NN is VBZ given VVN , , the DT PH NN . SENT field NN may MD be VB omitted VVN . SENT 6 CD . SENT 2 LS . SENT 3 LS . SENT SG NP . SENT space NN group NN This DT is VBZ a DT number NN between IN 1 CD and CC 230 CD inclusive JJ , , being VBG the DT number NN of IN the DT space NN group NN of IN the DT crystal NN as IN given VVN in IN International NP Tables NP for IN Crystallography NN 2005 CD , , Vol NP . SENT A DT . SENT The DT following VVG space NN group NN pairs NNS are VBP identical JJ except IN for IN their PP$ chirality NN . SENT 76 CD 78 CD , , 91 CD 95 CD , , 92 CD 96 CD , , 144 CD 145 CD , , 151 CD 153 CD , , 152 CD 154 CD , , 169 CD 170 CD , , 171 CD 172 CD , , 178 CD 179 CD , , 180 CD 181 CD , , 212 CD 213 CD . SENT Only RB the DT lower JJR space NN group NN number NN of IN each DT pair NN should MD be VB used VVN . SENT The DT chirality NN is VBZ often RB not RB determined VVN and CC is VBZ only RB significant JJ if IN the DT crystal NN contains VVZ a DT molecule NN whose WP$ chirality NN is VBZ described VVN elsewhere RB in IN the DT InChI NP . SENT However RB , , one CD of IN the DT forbidden VVN space NN group NN numbers NNS may MD be VB inadvertently RB used VVN and CC software NN should MD be VB prepared VVN to TO convert VV it PP to TO its PP$ legal JJ equivalent NN . SENT There EX are VBP many JJ cases NNS where WRB the DT true JJ space NN group NN is VBZ not RB known VVN . SENT Different JJ approximate JJ space NN groups NNS might MD be VB assigned VVN by IN different JJ workers NNS , , in IN which WDT case NN a DT valid JJ match NN would MD be VB missed VVN , , but CC there EX is VBZ little JJ that WDT can MD be VB done VVN to TO overcome VV this DT problem NN . SENT Incommensurate JJ phases NNS should MD be VB assigned VVN the DT space NN group NN of IN their PP$ parent NN structure NN the DT first JJ portion NN of IN the DT incommensurate JJ space NN group NN symbol NN . SENT 6 CD . SENT 2 LS . SENT 4 LS . SENT WS NP . SENT the DT Wyckoff NP sequence NN This DT is VBZ an DT alphabetic JJ list NN of IN the DT Wyckoff NP symbols NNS letters NNS of IN the DT occupied JJ special JJ positions NNS . SENT International NP Tables NP for IN Crystallography NN 2005 CD , , Vol NP . SENT A DT , , lists VVZ the DT Wyckoff NP letters NNS for IN all DT special JJ positions NNS , , that WDT is VBZ , , all DT sites NNS having VHG a DT crystallographically RB distinct JJ site NN symmetry NN . SENT Each DT letter NN is VBZ followed VVN by IN a DT number NN indicating VVG the DT number NN of IN symmetry NN independent JJ atoms NNS occupying VVG sites NNS of IN that DT kind NN the DT number NN 1 CD is VBZ omitted VVN , , e NN . SENT g NN . SENT a DT 1 CD d SYM 1 CD i NP 6 CD is VBZ written VVN as IN adi NP 6 CD . SENT The DT enumeration NN list NN contains VVZ all PDT the DT lower JJR case NN letters NNS of IN the DT alphabet NN plus CC for IN alpha NN found VVN in IN space NN group NN No RB . SENT 47 CD . SENT The DT letters NNS are VBP listed VVN in IN alphabetic JJ order NN but CC , , before IN determining VVG the DT Wyckoff NP sequence NN , , the DT structure NN must MD be VB normalized VVN according VVG to TO the DT algorithm NN described VVN by IN Parth NP Gelato NP 1984 CD , , 1985 CD . SENT This DT algorithm NN is VBZ based VVN on IN the DT use NN of IN the DT standard JJ space NN group NN settings NNS given VVN in IN International NP Tables NP for IN Crystallography NN 2005 CD , , Vol NP . SENT A DT , , with IN the DT lattice NN parameters NNS that WDT are VBP not RB determined VVN by IN symmetry NN chosen VVN according VVG to TO a DT particular JJ set NN of IN rules NNS . SENT The DT atomic JJ coordinates NNS are VBP then RB transformed VVN to TO ensure VV a DT consistent JJ choice NN of IN Wyckoff NP letter NN in IN the DT case NN where WRB several JJ Wyckoff NP letters NNS refer VVP to TO sites NNS having VHG the DT same JJ symmetry NN . SENT 1 CD 6 CD . SENT 3 LS . SENT Examples NNS In IN both CC the DT following VVG examples NNS of IN InChIs NP that WDT define VV crystalline JJ phases NNS , , the DT PH NN . SENT field NN is VBZ not RB needed VVN and CC the DT WS NN . SENT field NN is VBZ also RB probably RB not RB necessary JJ , , but CC they PP are VBP included VVN for IN the DT purposes NNS of IN illustration NN . SENT Further JJR examples NNS are VBP given VVN in IN 7 CD . SENT 2 CD Rutile NN 1 CD . SENT 02 CD TiO NP 2 CD PH NN . SENT xtl NP SG NP . SENT 136 CD WS NN . SENT af NNS 2 CD CH NP 3 CD 3 CD NCH NN 2 CD COOCaCl NN 22 CD H NN 2 CD O NN 1 CD . SENT 02 CD C NP 4 CD H NN 15 CD CaCl NN 2 LS NO RB 4 CD PH NN . SENT xtl NP SG NP . SENT 33 CD WS NN . SENT ae NP 28 CD 7 CD . SENT Incorporation NN of IN the DT phase NN identifier NN into IN the DT IUCr NP CCN NP phase NN transition NN symbol NN 7 CD . SENT 1 CD . SENT Description NN of IN the DT IUCr NP CCN NP phase NN transition NN symbol NN Recently RB , , the DT Commission NP on IN Crystallographic JJ Nomenclature NN of IN the DT International NP Union NP of IN Crystallography NN adopted VVD a DT phase NN transition NN nomenclature NN Tol NP dano NP et CC al NP . SENT , , 1998 CD , , 2001 CD . SENT 2 LS The DT phase NN transitions NNS are VBP identified VVN by IN the DT two CD phases NNS that IN bracket NN the DT transition NN , , so RB the DT nomenclature NN is VBZ more RBR properly RB a DT nomenclature NN of IN the DT phases NNS themselves PP . SENT The DT IUCr NP CCN NP phase NN transition NN symbol NN is VBZ composed VVN of IN six CD fields NNS defined VVN as RB follows VVZ . SENT 1 LS . SENT The DT common JJ symbol NN used VVN to TO identify VV the DT phase NN e NN . SENT g NN . SENT alpha NN , , II NP etc FW . SENT . SENT 2 LS . SENT The DT temperature NN range NN pressure NN range NN or CC other JJ external JJ condition NN in IN which WDT the DT phase NN is VBZ stable JJ . SENT 3 LS . SENT The DT Hermann NP Mauguin NP symbol NN and CC number NN of IN the DT space NN group NN . SENT More JJR than IN one CD space NN group NN may MD be VB given VVN or CC the DT Bravais NP symbol NN may MD be VB given VVN if IN the DT space NN group NN is VBZ not RB known VVN . SENT 4 LS . SENT Z NP , , the DT number NN of IN formula NN units NNS in IN the DT conventional JJ unit NN cell NN although IN the DT formula NN unit NN is VBZ not RB defined VVN within IN the DT symbol NN . SENT 5 LS . SENT The DT ferroic JJ properties NNS . SENT 6 CD . SENT The DT structure NN type NN . SENT Any DT field NN may MD be VB omitted VVN if IN inapplicable JJ or CC if IN the DT value NN is VBZ not RB known VVN . SENT As IN the DT symbol NN was VBD not RB designed VVN for IN computer NN use NN , , the DT formats NNS are VBP not RB tightly RB structured VVN and CC may MD contain VV non JJ ASCII NP characters NNS . SENT The DT intent NN of IN this DT symbol NN is VBZ to TO include VV the DT maximum JJ identification NN information NN for IN the DT phase NN , , whereas IN the DT philosophy NN of IN InChI NP is VBZ to TO include VV only RB the DT minimum JJ information NN needed VVN for IN phase NN identification NN . SENT Both DT include VVP the DT space NN group NN but CC otherwise RB there EX is VBZ little RB overlap VVP between IN them PP . SENT The DT two CD symbols NNS are VBP complementary JJ and CC serve VV different JJ purposes NNS . SENT The DT InChI NP could MD be VB added VVN to TO the DT CCN NP phase NN transition NN nomenclature NN but CC it PP is VBZ not RB clear JJ whether IN this DT would MD offer VV any DT advantage NN . SENT A DT method NN for IN combining VVG the DT two CD , , should MD this RB be VB desired VVN , , is VBZ described VVN in IN 7 CD . SENT 3 LS . SENT 7 CD . SENT 2 LS . SENT Examples NNS of IN the DT CCN NP nomenclature NN and CC the DT InChI NP crystalline JJ phase NN identifier NN In IN each DT of IN the DT following VVG examples NNS , , the DT phase NN transition NN nomenclature NN is VBZ given VVN first RB followed VVN on IN the DT next JJ line NN by IN the DT proposed VVN InChI NP symbol NN . SENT 7 CD . SENT 2 LS . SENT 1 LS . SENT Three CD phases NNS of IN potassium NN tellurium NN bromide NN K NP 2 CD TeBr NP 6 CD Abrahams NP et NP al NP . SENT , , 1984 CD . SENT Ihringer NP Abrahams NP , , 1984 CD I NN 434 CD K NP Fm NP 3 CD m NN 225 CD Z NN 4 CD non JJ ferroic JJ Type NN K NP 2 CD PtCl NP 6 CD . SENT 1 LS . SENT 02 CD Br NN 6 CD K NN 2 CD Te NP SG NP . SENT 225 CD II NP 434 CD 400 CD K NP P NN 4 CD mnc NN 128 CD Z NN 2 CD ferroelastic NN 3 CD variants NNS . SENT 1 LS . SENT 02 CD Br NN 2 CD K NN 2 CD Te NP SG NP . SENT 128 CD III NP 400 CD K NP P NN 21 CD n NN 14 CD Z NN 2 CD ferroelastic NN 12 CD variants NNS . SENT 1 LS . SENT 02 CD Br NN 6 CD K NN 2 CD Te NP SG NP . SENT 14 CD 7 CD . SENT 2 LS . SENT 2 LS . SENT Iron NP Fe NP Donohue NP , , 1974 CD delta NN 1663 CD K NP Im NP 3 CD m NN 229 CD Z NN 2 CD non JJ ferroic JJ Type NN W NP . SENT Melting VVG at IN 1808 CD K NN . SENT 1 LS . SENT 02 CD Fe NP SG NP . SENT 229 CD gamma NN 1663 CD 1183 CD K NP Fm NP 3 CD m NN 225 CD Z NN 4 CD non JJ ferroic JJ Type NN Cu NN . SENT 1 LS . SENT 02 CD Fe NP SG NP . SENT 225 CD beta NN 1183 CD 1043 CD K NP Im NP 3 CD m NN 229 CD Z NN 2 CD paramagnetic JJ Type NN W NP . SENT 1 LS . SENT 02 CD Fe NP SG NP . SENT 229 CD alpha NN 1043 CD K NP Im NP 3 CD m NN 229 CD Z NN 2 CD ferromagnetic JJ Type NN W NP . SENT Magnetic JJ structure NN is VBZ pseudocubic JJ . SENT 1 LS . SENT 02 CD Fe NP SG NP . SENT 229 CD epsilon NN 13 CD GPa NP P NN 63 CD mmc NN 194 CD Z NN 2 CD Type NN Mg NN . SENT 1 LS . SENT 02 CD Fe NP SG NP . SENT 194 CD Note NN that IN the DT delta NN and CC beta NN phases NNS both CC have VH the DT body NN centered VVD cubic JJ structure NN and CC therefore RB have VH identical JJ InChIs NNS , , but CC they PP are VBP distinct JJ phases NNS with IN different JJ cell NN dimensions NNS . SENT The DT Wyckoff NP sequence NN WS NN . SENT a DT is VBZ omitted VVN because IN it PP is VBZ the DT same JJ for IN the DT two CD phases NNS and CC does VVZ not RB further RBR distinguish VV between IN them PP . SENT The DT correct JJ space NN group NN of IN untwinned JJ alpha NN ferromagnetic JJ iron NN cannot NN be VB isotropic JJ Imm NP No NP . SENT 229 CD but CC the DT deviation NN from IN higher JJR symmetry NN is VBZ very RB small JJ and CC the DT correct JJ space NN group NN is VBZ not RB yet RB determined VVN . SENT This DT illustrates VVZ one CD of IN the DT problems NNS that WDT will MD be VB encountered VVN in IN the DT use NN of IN this DT identifier NN . SENT At IN worst JJS , , searching VVG on IN Fe NP SG NP . SENT 229 CD will MD bring VV up RP a DT small JJ number NN of IN false JJ matches NNS . SENT 7 CD . SENT 3 LS . SENT Examples NNS of IN how WRB the DT InChI NP might MD be VB incorporated VVN into IN the DT CCN NP phase NN nomenclature NN The DT InChI NP can MD be VB included VVN in IN the DT CCN NP phase NN nomenclature NN in IN several JJ different JJ ways NNS . SENT We PP recommend VVP that IN the DT InChI NP be VB placed VVN in IN front NN of IN the DT phase NN nomenclature NN using VVG vertical JJ line NN separators NNS rather RB than IN slashes NNS . SENT A DT double JJ vertical JJ line NN separates VVZ the DT two CD identifiers NNS . SENT If IN desired VVN , , a DT program NN could MD easily RB split VV off RP the DT InChI NP for IN further JJR analysis NN . SENT The DT first JJ example NN is VBZ the DT same JJ compound NN as IN shown VVN in IN 7 CD . SENT 2 LS . SENT 1 LS , , the DT second JJ example NN is VBZ the DT same JJ compound NN as IN shown VVN in IN 6 CD . SENT 3 LS . SENT 1 LS . SENT 02 CD Br NN 6 CD K NN 2 CD Te NP SG NP . SENT 14 CD III NP 400 CD K NP P NN 21 CD n NN 14 CD Z NN 2 CD Ferroelastic NN 12 CD variants NNS 1 CD . SENT 02 CD C NP 4 CD H NN 15 CD CaCl NN 2 LS NO DT 4 CD SG NP . SENT 33 CD WS NN . SENT ae NP 28 CD XVI NP 50 CD K NP , , 4 CD GPa NP , , 180 CD K NP Pn NP 21 CD a DT 33 CD Z NN 4 CD Ferroelectric JJ Nonmodulated JJ ferroelectric JJ polarization NN along RB b SYM 8 CD . SENT The DT use NN of IN the DT phase NN identifier NN in IN databases NNS Since IN the DT InChI NP phase NN identifier NN is VBZ parsable JJ , , each DT of IN the DT layers NNS can MD be VB formatted VVN and CC stored VVN in IN any DT way NN that WDT suits VVZ the DT needs NNS of IN a DT particular JJ database NN . SENT Most RBS crystallographic JJ databases NNS will MD already RB have VH fields NNS containing VVG the DT sum NN formula NN and CC the DT space NN group NN number NN , , and CC can MD readily RB add VV a DT field NN for IN the DT Wyckoff NP sequence NN if IN this DT is VBZ needed VVN . SENT The DT state NN of IN matter NN field NN , , PH NN . SENT , , and CC the DT fields NNS describing VVG molecular JJ properties NNS would MD require VV further JJR fields NNS in IN the DT database NN if IN they PP were VBD present JJ . SENT The DT canonical JJ form NN of IN the DT InChI NP could MD be VB recreated VVN at IN any DT time NN if IN required VVN or CC it PP could MD be VB parsed VVN into IN its PP$ respective JJ layers NNS . SENT It PP is VBZ not RB appropriate JJ to TO carry VV out RP a DT search NN using VVG the DT canonical JJ form NN of IN InChI NP . SENT Searches NNS must MD be VB carried VVN out IN layer NN by IN layer NN since IN two CD different JJ identifiers NNS may MD not RB contain VV the DT same JJ number NN of IN layers NNS or CC the DT search NN may MD not RB be VB carried VVN out RP to TO its PP$ full JJ depth NN if IN , , for IN example NN , , chirality NN or CC isotopic JJ content NN were VBD not RB important JJ . SENT All PDT the DT proposed VVN layers NNS can MD be VB searched VVD by IN looking VVG for IN identical JJ bit NN sequences NNS , , although IN the DT SG NP . SENT field NN should MD be VB initially RB screened VVD for IN illegal JJ numbers NNS and CC the DT composition NN field NN should MD be VB normalized VVN if IN non JJ integral JJ multipliers NNS are VBP present JJ . SENT Note NN added VVD in IN proof NN . SENT InChI NP has VHZ now RB been VBN adopted VVN by IN IUPAC NP and CC full JJ details NNS can MD be VB found VVN at IN http NN . SENT www JJ . SENT iupac NN . SENT org NP inchi NP . SENT Answers NNS to TO frequently RB asked VVN questions NNS can MD be VB found VVN at IN http NN . SENT wwmm NP . SENT ch NN . SENT cam NN . SENT ac NNS . SENT uk NP inchifaq NP . SENT References NNS Abrahams NP , , S NP . SENT C SYM . SENT , , Ihringer NP , , J NP . SENT , , Marsh NP , , P NN . SENT Nassau NP , , K NP . SENT 1984 CD . SENT J NP . SENT Chem NP . SENT Phys NP . SENT 81 CD , , 2082 CD 2087 CD . SENT Donohue NP , , J NP . SENT 1974 CD . SENT The DT Structure NN of IN the DT Elements NNS . SENT New NP York NP . SENT John NP Wiley NP . SENT Gelato NP , , L NP . SENT M NP . SENT Parth NP , , E NP . SENT 1987 CD . SENT J NP . SENT Appl NP . SENT Cryst NP . SENT 20 CD , , 139 CD 143 CD . SENT Ihringer NP , , J NP . SENT Abrahams NP , , S NP . SENT C SYM . SENT 1984 CD . SENT Phys NP . SENT Rev NP . SENT B NP , , 30 CD , , 6540 CD 6548 CD . SENT International NP Tables NP for IN Crystallography NN 2005 CD . SENT Vol NP . SENT A DT . SENT Dordrecht NP . SENT Kluwer NP Academic NP Publishers NPS . SENT Janssen NP , , T NN . SENT , , Birman NP , , J NP . SENT L NN . SENT , , D NP noyer NP , , F NN . SENT , , Koptsik NP , , V NN . SENT A DT . SENT , , Verger NN Gaugry NP , , J NP . SENT L NN . SENT , , Weigel NP , , D NP . SENT , , Yamamoto NP , , A NP . SENT , , Abrahams NP , , S NP . SENT C SYM . SENT Kopsky NP , , V NN . SENT 2002 CD . SENT Acta NP Cryst NP . SENT A DT 58 CD , , 605 CD 621 CD . SENT Parth NP , , E NP . SENT Gelato NP , , L NP . SENT M NP . SENT 1984 CD . SENT Acta NP Cryst NP . SENT A DT 40 CD , , 169 CD 183 CD , , Parth NP , , E NP . SENT Gelato NP , , L NP . SENT M NP . SENT 1985 CD . SENT Acta NP Cryst NP . SENT A DT 41 CD , , 142 CD 151 CD . SENT Tol NP dano NP , , J NP . SENT C SYM . SENT , , Berry NP , , R NP . SENT S PP . SENT , , Brown NP , , P NN . SENT J NN . SENT , , Glazer NP , , A NP . SENT M NN . SENT , , Metselaar NP , , R NN . SENT , , Pandey NP , , D NP . SENT , , Perez NP Mato NP , , J NP . SENT M NN . SENT , , Roth NP , , R NP . SENT S NP . SENT Abrahams NP , , S NP . SENT C SYM . SENT 2001 CD . SENT Acta NP Cryst NP . SENT A DT 57 CD , , 614 CD 626 CD . SENT Tol NP dano NP , , J NP . SENT C SYM . SENT , , Glazer NP , , A NP . SENT M NN . SENT , , Hahn NP , , Th NN . SENT , , Parth NP , , E NN . SENT , , Roth NP , , R NP . SENT S PP . SENT , , Berry NP , , R NP . SENT S PP . SENT , , Metselaar NP , , R NP . SENT Abrahams NP , , S NP . SENT C SYM . SENT 1998 CD . SENT Acta NP Cryst NP . SENT 1998 CD . SENT A DT 54 CD , , 1028 CD 1033 CD . SENT Acta NP Cryst NP 2005 CD . SENT A DT 61 CD , , 575 CD 580 CD doi NP . SENT 10 CD . SENT 1107 CD S NP 010876730503179 CD X NP