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atom names

List of allowed atom names

H    H.   H1-  D.   HE   LI   LI1  BE   BE2+ B    C.   N    O    O1-
O2-. F    F1-  NE   NA   NA1+ MG   MG2+ AL   AL3+ SI   SI.  SI4+ S
P    CL   CL1- AR   K    K1+  CA   CA2+ SC   SC3+ TI   TI2+ TI3+ TI4+
V    V2+  V3+  V5+  CR   CR2+ CR3+ MN   MN2+ MN3+ MN4+ FE   FE+  FE3+
CO   CO2+ CO3+ NI   NI2+ NI3+ CU   CU1+ CU2+ ZN   ZN2+ GA   GA3+ GE
GE4+ AS   SE   BR   BR1- KR   RB   RB1+ SR   SR2+ Y    Y3+  ZR   ZR4+
NB   NB3+ NB5+ MO   MO3+ MO5+ MO6+ TC   RU   RU3+ RU+  RH   RH3+ RH4+
PD   PD2+ PD4+ AG   AG1+ AG2+ CD   CD2+ IN   IN3+ SN   SN2+ SN4+ SB
SB3+ SB5+ TE   I    I1-  XE   CS   CS1+ BA   BA2+ LA   LA3+ CE   CE3+
CE4+ PR   PR3+ PR4+ ND   ND3+ PM   PM3+ SM   SM3+ EU   EU2+ EU3+ GD
GD3+ TB   TB3+ DY   DY3+ HO   HO3+ ER   ER3+ TM   TM3+ YB   YB2+ YB3+
LU   LU3+ HF   HF4+ TA   TA5+ W    W6+  RE   OS   OS4+ IR   IR3+ IR4+
PT   PT2+ PT4+ AU   AU1+ AU3+ HG   HG1+ HG2+ TL   TL1+ TL3+ PB   PB2+
PB4+ BI   BI3+ BI5+ PO   AT   RN   FR   RA   RA2+ AC   AC3+ THE   TH4+
PA   U    U3+  U4+  U6+  NP   NP3+ NP4+ NP6+ PU   PU3+ PU4+ PU6+ AM
CM   BK   CF

The symbols ending with a period have special meanings as listed:

H.   Hydrogen HF scattering factor
C.   Carbon HF scattering factor
SI.  Silicon HF scattering factor
D.   Deuterium (for neutron diffraction only)
O2-. Oxygen, taken from Acta Cryst. 19, p 486 (1965).

Other special names:

E1-  Single electron with form factor =1 independent of sin( )/

Other names may be used as well, if scattering curves are supplied for these names. See the 'delf, and 'scat' commands at 'fourier' sublevel for details.


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