[Cod-bugs] COD conversion with HighScore

Mon Jan 13 21:21:40 EET 2020

Dear Thomas,

On 2020-01-13 12:43, Thomas Dortmann wrote:
> a) concerning atom-labels:
> 
> we fixed the "Wat" atom-label in our conversion and now the number of pattern containing the (wrong!) element Astatine is down from 1180 to  8!
> These eight remaining patterns are all minerals, where water is coded as "OWat(n)" instead of "Wat";
> these are the corresponding CIF's:
> 9006364 - 9006368
> 9014246
> 9014312
> 9016377

This is good news. I'm very happy that your conversion software runs
nearly 100%!

On my side, I went through the "uncanonical" atom names in the COD
(http://saulius-grazulis.lt/~saulius/.d981490889b10e82e8f6943bbfd569aaebf1c8c3/).
In the file "estimated-atom-types.lst", the first column is the
estimated atom type, the second is the atom name in the corresponding
CIF, and the third is the number of occurrences of this atom name.

The "DOUBLE_CHECK.lst" contains a manually compiled list of atom types
that are most probably wrong after automatic detection and will need to
be inspected by a human.

The policy I would adopt is the following:

a/ If a CIF already contains _atom_site_type_symbol, we do nothing.

Reason: the _atom_site_type_symbol is either added manually by COD
curators (in this case we do not want to undo our manual work), or it is
provided by CIF authors. Among the atom type symbols, most common
irregularity is the symbols in all lowercase, or the symbols in all
uppercase. These can be dealt by regularising case an looking up in a
table; e.g. we do:

ucfirst(lc($atom_type_symbol)),

where lc($string) returns all-lowercase version of the argument string,
and ucfirst($string) returns the string with the first letter
uppercases, yielding "Ca" from both "ca" and "CA", which is mostly
correct. From 14742 atoms in the COD that have _atom_site_type_symbol
values, only 28 could not be interpreted in this way – a negligible
amount, and non-correctable even manually.

Since, as I understand, you software already incorporates this
heuristics, atoms with _atom_site_type_symbol will not be a problem,
will it?

b/ If the atom does *not* have the _atom_site_type_symbol, we will guess
its type from the atom label. If the leading non-digit characters of the
atom label yield a valid periodic system element name, we do nothing.

If the leading non-digit characters of the atom site label do *not*
yield a recognisable atom name, we apply heuristics as noted in the
estimated-atom-types.lst.log in the Web page cited above; in Perl:

$n1 = ucfirst(substr($atom_site_label,0,1));
$n2 = ucfirst(lc(substr($atom_site_label,0,2)));

if( $atom_site_label =~ /^Wat[A-Za-z0-9\(\)]*$/ ) {
    $atom_site_type_symbol = "O"
} elsif( exists $COD::AtomProperties::atoms{$n2} ) {
    $atom_site_type_symbol = $n2
} elsif( exists $COD::AtomProperties::atoms{$n1} ) {
    $atom_site_type_symbol = $n1
} else {
    $atom_site_type_symbol = "?";
    print STDERR "$0: WARNING, atom type for atom \"$F[1]\" is not
recognised\n"
}

We then compute the summary formula with the new atom types, and compare
it with the formula provided by the authors. If the summary formulae
match, we add the _atom_site_type_symbol to the CIF. If not, we report
an error.

After this, we double-check the atom types mentioned in DOUBLE_CHECK.lst.

The new modified CIFs will have recognisable (standard) element names in
_atom_site_type_symbol, and will have correct chemical formula
computable from atom records (correct means the same as provided by the
author). The results will be like to those in estimated-atom-types.lst.

The new CIFs may only break the heuristics in you program if:

1/ we guess the atom types wrongly,
2/ the authors provided an incorrect summary chemical formula
3/ the two incorrect formulas match by pure accident,
4/ your heuristics gets atoms types correctly.

or

1'/ we make two mistakes that compensate each other exactly (e.g. Ca->C
on one site, and C->Ca on another site) and still get the correct
formula with incorrect atom site assignments.

I regard coincidence of these events highly unlikely. Also, when
detected, the _atom_site_type_symbol values can be curated manually and
will *not* be overridden again by automatic software.

If you find such COD curation policy acceptable, we proceed with its
implementation at some time in the future, and add it to our automatic
pipelines (but without the manual check stage for every incoming file...).

I CC this e-ail to the COD AB for discussion and eventual policy approval.

Regards,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353
mobile: (+370-684)-49802, (+370-614)-36366
-------------- next part --------------
Na	NaAm	138	How to represent Na and Am on the same site? Is it really two metals on the same site?
Mo	MO	118	Is it Mo or a metal site "M" with index "O"?
Na	NaAM	38	Is it Na and Am on the same site, or Na on the site indexed "AM"?
La	LaNa	22	How to represent La and Na on the same site?
Ca	CaMO	21	Is it Ca and Mo on the same site, or Ca on the site indexed "MO"?
K	KNa	18	How to represent K and Na on the same site? Is it really two metals on the same site?
Sr	SrNa	16	How to represent Sr and Na on the same site?
Nd	NdNa	14	How to represent Nd and Na on the same site? Is it really two metals on the same site?
Si	SiTl	11	Are these really Si and Tl on the same site?
Ca	CaAm	9	Are these really Si and Tl on the same site?
Al	AlTc	9	Are these really Si and Tl on the same site?
Al	AlTA	9	Is it Al and Ta, or Al on the site indexed "TA"?
Si	SiTc	8	Are these really Si and Tc on the same site?
Na	NaCa	8	How to represent Na and Ca on the same site? Is it really two metals on the same site?
Si	SiTb	7	Are these really Si and Tb on the same site?
Si	SiTa	7	Are these really Si and Ta on the same site?
Nb	NbTi	7	Are these really Si and Ti on the same site?
Nb	NbMO	7	Is it Nb and Mo, or Nb on the site indexed "MO"?
Os	OSi	6	Os or Si?
O	ON	6	O or mixed site O/N?
F	FXOM	6	O or mixed site O/F?
K	KBa	5	K or mixed K/Ba?
Nd	NdCa	4	How to present Na and Cd on the same site?
Cu	CuMn	3	How to present Cu and Mn on the same site?
W	WO	2	W or water?
W	WB	2	W or water?
Ca	CaSr	2	How to present Ca and Sr on the same site?
Ca	CaNac	2	Ca or Ca/Na?
Tl	TlI	1	Tl or Tl/I?
Ti	TiSi	1	How to present Ti and Si on the same site?
Ti	TiP	1	How to present Ti and P on the same site?
Ti	TiFe	1	How to present Ti and Fe on the same site?
Sn	SnTi	1	How to present Sn and Ti on the same site?
Si	SiNb	1	How to present Si and Nb on the same site?
S	STe	1	How to present S and Te on the same site?
Pr	PrNa	1	Pr or Pr/Na?
Pb	PbBa	1	How to present Pb and Ba on the same site?
Pa	PAs	1	How to present P and As on the same site?
Os	OSl	1	Os or O on site "Sl"?
O	OCl	1	O or O/Cl?
Na	NaCl	1	Na and Cl on the same site?!
Na	NaBa	1	How to present Na and Ba on the same site?
Mg	MgCu	1	How to present Mg and Cu on the same site?
Mg	MgCA	1	Mg or Mg/Ca?
Mg	MgBA	1	Mg or Mg/Ba?
Li	LiAm	1	How to present Li and Am on the same site?
K	KCl	1	K and Cl on the same site?!
Ho	HOh	1	Ho or H on the OH- site?
Ge	GeGa	1	How to present Ge and Ga on the same site?
Fe	FeCu	1	How to present Fe and Cu on the same site?
Cu	CuMg	1	How to present Cu and Mg on the same site?
Ca	CaMn	1	How to present Ca and Mn on the same site?
Ca	CaFe	1	How to present Ca and Fe on the same site?
Ca	CaAl	1	How to present Ca and Al on the same site?
Cm	CMe	1	Cm or C on the "Me" site?
Ba	BaCa	1	How to present Ba and Ca on the same site?
Hs	HS	1	Hs, H or S?
Ge	GeGa	1	How to present Ge and Ga on the same site?
Fe	FeCu	1	How to present Fe and Cu on the same site?
Cu	CuMg	1	How to present Cu and Mg on the same site?
Ce	CeCad	1	Ce or Ce/Ca?
Ce	CeCac	1	Ce or Ce/Ca?
Ce	CeCab	1	Ce or Ce/Ca?
Ce	CeCaa	1	Ce or Ce/Ca?
Ce	CeC	1	Ce or Ce/C?
Ca	CaFe	1	How to present Ca and Fe on the same site?
Ca	CaAl	1	Ca or Ca/Al? How to present Ca and Al on the same site?
Ba	BaCa	1	How to present Ba and Ca on the same site?
As	AsSb	1	How to present As and Sb on the same site?
Al	AlMg	1	How to present Al and Mg on the same site?
Al	AlFe	1	How to present Al and Fe on the same site?
-------------- next part --------------
H	h	5018
C	c	4653
O	Wat	4264
Mg	MgM	2775
Fe	FeM	2341
Si	SiT	2169
Al	AlT	2103
Al	AlM	1602
N	n	1515
Mn	MnM	1095
Ti	TiM	828
Ca	CaM	825
Mg	MgT	758
Cl	CL	686
Na	NaA	649
O	o	555
Fe	FeT	550
Na	NaM	539
O	OW	520
K	KA	455
Ca	CaX	435
O	Ow	426
O	OA	423
O	OC	362
Na	NaX	361
Ca	CaA	334
Al	AlY	332
Cr	CrM	325
O	OB	313
Mn	MN	286
Si	SiA	276
Si	SiB	273
Si	SI	263
Zn	ZnT	252
Al	AlZ	242
Fe	FE	224
O	OD	216
Li	LiM	208
Zn	ZnM	182
Fe	FeY	180
Mg	MgY	175
F	f	174
O	Oa	173
Li	LiY	163
Ti	TiY	161
S	SX	155
Ni	NiM	155
K	KX	154
Se	SeX	150
Mn	MnY	149
Fe	FeO	148
Ni	NI	139
Na	NaAm	138
Cu	CU	138
Si	SiZ	137
Fe	FeA	137
Fe	FeB	134
Mn	MnT	125
Pb	PbM	124
Mg	MgO	124
Mo	MO	118
Cu	CuM	117
Al	AlB	117
Bi	BiMe	111
Ti	TiT	109
Mg	MgA	109
Cl	cl	106
Sr	SrA	106
Bi	BiM	106
Mg	MG	104
Si	SiM	103
Pb	PbMe	103
K	KAm	102
Mn	MnA	100
Nb	NbM	97
Cl	ClX	96
Mg	MgB	94
Ca	CA	93
Co	CoM	91
P	p	90
Mg	MgZ	86
Co	CO	86
Ce	CeM	81
B	BT	81
Si	SiD	80
Mg	MgX	80
Si	SiC	78
Zr	ZrM	74
V	VM	74
O	Oc	73
Si	SiF	69
Si	SiE	69
Sb	SbM	69
K	KC	69
Ti	TiB	68
Al	AlA	67
Os	OS	66
Pb	PB	62
K	KM	62
Ce	CeA	62
La	LA	60
Ga	GaM	60
Ba	BaA	60
Na	NaB	59
O	OX	55
Ca	CaC	55
Na	NA	54
Br	BR	54
O	Ob	53
Ti	TiA	52
Fe	FeX	52
Mn	MnX	51
Si	SiTB	50
Si	SiTA	50
Pb	PbX	50
Si	SiG	48
Na	NaC	48
S	s	47
Si	SiH	47
Li	LI	47
Y	YM	46
La	LaM	46
H	HW	46
Zn	ZnY	45
Si	SiL	45
Si	SiK	45
Si	SiJ	45
O	Odo	45
Nd	NdM	45
La	LaA	45
Fe	FeZ	45
Ca	CaB	45
Al	AL	44
O	WatA	43
O	Oco	43
O	Obo	43
O	WatX	42
Ru	RU	42
Ge	GE	42
?	M	41
K	KAM	41
H	HI	41
D	DZW	41
Sr	SrM	39
O	Odm	39
O	Ocm	39
O	Obm	39
Ir	IR	39
Na	NaAM	38
H	HC	38
Bi	BI	38
O	OIIB	37
Ce	CE	37
O	WatB	36
Sr	SR	36
Ga	GaT	36
Pb	PbA	35
N	NH	35
Nb	NB	35
Ge	GeT	35
I	IS	34
Ta	TaB	33
Sc	SC	33
Nb	NbB	33
Pt	PT	32
Zn	ZN	31
Mn	MnB	31
Cl	ClS	31
Be	BeT	31
Mg	MgC	30
F	FX	30
As	as	29
O	WatO	29
Se	SE	29
Rb	RbA	29
Na	NaMO	29
Cu	CuZn	29
Cr	CrY	29
C	CH	29
Sm	SmM	28
O	OI	28
Pr	PrM	27
Zr	ZR	26
Ti	TiZ	26
Ti	TI	26
O	Od	26
Nd	NdA	26
As	AsT	26
V	VY	25
O	ODm	25
O	OCm	25
O	OBm	25
Mn	MnMO	25
Ce	CeNa	25
O	WatZ	24
Sb	SbA	24
O	OT	24
Nb	NbA	24
Gd	GdM	24
Cr	CrB	24
As	AsM	24
Y	YA	23
Si	Sia	23
Sb	SB	23
Cr	CR	23
Al	AlX	23
Au	AU	23
Ir	ir	22
Zn	ZnCu	22
O	WatC	22
Ti	TiD	22
Sc	ScM	22
S	SA	22
O	Op	22
La	LaNa	22
Co	CoT	22
Ag	AgM	22
Pt	pt	21
D	d	21
Tl	TL	21
Sr	SrX	21
Sb	SbB	21
Nb	NbD	21
Cu	CuT	21
Ca	CaMO	21
Ba	BA	21
O	OII	20
O	OE	20
Na	NaK	20
Ca	CaNa	20
Br	br	19
Si	Sil	19
Re	RE	19
Pr	PrA	19
Na	NaN	19
Fe	FeMe	19
Dy	DyM	19
Cu	CuB	19
Ta	TaA	18
O	OWat	18
O	OV	18
Ni	NiO	18
Na	NaCh	18
K	KNa	18
K	KB	18
Ga	GA	18
Ca	Cal	18
Ba	BaAP	18
As	AsX	18
Ti	TiMH	17
O	OIII	17
O	ODo	17
O	OCo	17
O	OBo	17
Mg	MgOct	17
Sr	SrNa	16
Rh	RH	16
Cs	CS	16
Al	Ala	16
Al	AlTB	16
Th	ThA	15
Si	Sib	15
Ni	NiT	15
Li	LiT	15
Fe	FeC	15
Cu	CuA	15
Cs	CsA	15
Ca	CaW	15
Si	si	14
Zr	ZrMO	14
Tm	TM	14
Sr	SrAP	14
Si	SiY	14
O	Oab	14
O	OZW	14
Ni	NiMe	14
Nd	NdNa	14
Hg	HG	14
Cd	CdB	14
Mo	mo	13
Fe	fe	13
Zr	ZrY	13
O	WatW	13
Ta	TA	13
Sn	SnM	13
Sm	SmA	13
Sn	SN	13
O	OIB	13
Mg	MgMO	13
H	Hw	13
Cl	ClA	13
Cd	CdA	13
Co	co	12
Ti	Tioct	12
Ti	TiMO	12
Ti	TiC	12
Ta	TaM	12
S	ST	12
O	Oin	12
O	OXOM	12
O	OL	12
O	OCr	12
Nb	NbC	12
H	HII	12
Fe	FeMO	12
Ca	CaI	12
Cd	CD	12
Ba	BaM	12
Al	Aloct	12
I	i	11
V	VT	11
Si	SiTl	11
Si	SiTd	11
Mn	MnZ	11
Lu	LU	11
K	KAP	11
Gd	GdA	11
F	FXOA	11
D	Dw	11
Cu	CuMe	11
Co	CoMe	11
Ca	CaK	11
Ca	CaII	11
Ag	AgMe	11
B	b	10
Pd	PD	10
O	OF	10
Nb	NbSi	10
Nb	NbMH	10
N	NHA	10
Mn	MnC	10
Ca	Cac	10
Ca	CaIIB	10
Ba	BaB	10
Al	All	10
Al	AlTl	10
Al	AlOct	10
Al	AlMH	10
W	w	9
Th	ThM	9
Sn	SnB	9
Sc	ScY	9
Pa	PA	9
O	OIIA	9
Nb	NbY	9
Mn	MnMe	9
Li	LiA	9
In	InM	9
F	FO	9
Er	ErA	9
Eu	EU	9
Ca	CaY	9
Ca	CaAm	9
Ca	CaAP	9
Al	AlTc	9
Al	AlTA	9
Ag	AG	9
Ni	ni	8
Al	al	8
Zn	ZnA	8
?	X	8
Si	SiTc	8
O	OCh	8
Na	NaI	8
Na	NaCa	8
Mn	MnD	8
Ge	GeA	8
Dy	DyA	8
D	Dd	8
Ca	Cab	8
Ca	CaCS	8
Bi	BiME	8
Na	na	7
In	in	7
Cr	cr	7
O	WatII	7
O	WatD	7
U	UA	7
Si	SiTet	7
Si	SiTb	7
Si	SiTa	7
Si	SiO	7
Rb	RB	7
O	Ot	7
O	OIA	7
Ni	NiA	7
Nb	NbTi	7
Nb	NbMO	7
Na	Nal	7
Nd	ND	7
K	KK	7
Hf	HfM	7
Gd	GD	7
Fe	Fea	7
Fe	FeMT	7
F	FW	7
D	Dwa	7
Cr	CrZ	7
Ce	CeB	7
Cd	CdM	7
Ca	Cazoo	7
Ca	Caooo	7
Ba	BaC	7
Be	BE	7
Al	AlTd	7
Zn	zn	6
Li	li	6
Au	au	6
Ag	ag	6
Zr	ZrA	6
Yb	YbA	6
Y	YMH	6
Y	YAP	6
O	Watl	6
O	WatI	6
O	WatCh	6
Ta	TaC	6
?	T	6
Sr	SrB	6
Si	SiVI	6
Si	SiOc	6
Si	SiIV	6
Ra	RA	6
Pr	PrMH	6
Pr	PrAP	6
Pr	PR	6
O	Oint	6
O	Odz	6
O	Ocz	6
Os	OSi	6
O	ON	6
Nd	NdMH	6
Nd	NdB	6
Nd	NdAP	6
Mg	Mgl	6
Mg	MgMe	6
Mg	MgD	6
La	LaMH	6
La	LaB	6
La	LaAP	6
K	KI	6
In	IN	6
H	Hy	6
H	Hl	6
Ho	HO	6
Ge	GeZ	6
Ge	GeB	6
Fe	Fel	6
Fe	FeD	6
Fe	FeAo	6
F	FXOM	6
Cr	CrX	6
Ce	CeMH	6
Ce	CeAP	6
Ca	Cazio	6
Ca	Caoio	6
Ca	CaZ	6
Ca	CaMH	6
Bi	BiC	6
Al	Alb	6
Al	AlTb	6
Al	AlTa	6
Ru	ru	5
Cu	cu	5
Zr	ZrTa	5
Zr	ZrB	5
O	WatT	5
O	WatM	5
O	WatJ	5
O	WatG	5
O	WatF	5
U	UM	5
Sn	SnA	5
Sm	SmMH	5
Sb	SbMe	5
O	Oo	5
O	Odoz	5
O	Odoo	5
O	Odmz	5
O	Odmo	5
O	Ocoz	5
O	Ocoo	5
O	Ocmz	5
O	Ocmo	5
O	Oboz	5
O	Oboo	5
O	Obmz	5
O	Obmo	5
O	OIV	5
Na	NaNa	5
Na	NaII	5
Na	NaBP	5
Mg	MgTM	5
Mg	MgMT	5
K	KD	5
K	KBa	5
Fe	Feoct	5
Fe	Feb	5
Er	ER	5
Cd	CdT	5
Ca	CaMe	5
Ca	CaIIA	5
Ca	CaIB	5
Ca	CaD	5
Ca	CaBP	5
Ba	BaK	5
Y	y	4
Zr	ZrZ	4
Zr	ZrTi	4
O	WatXPA	4
O	WatH	4
W	WM	4
V	VX	4
Tm	TmM	4
Ti	TiMI	4
Sr	SrN	4
Sr	SrCS	4
Sr	SrC	4
Sm	SmAP	4
Si	Sic	4
Si	SiX	4
Si	SiII	4
Sc	ScA	4
Sb	Sbl	4
Sb	SbX	4
S	SASH	4
Pd	Pda	4
O	Obz	4
O	OU	4
O	OH	4
O	OCH	4
Nd	NdCa	4
Nb	NbMI	4
Nb	NbII	4
Nb	NbI	4
Na	NaCS	4
Mn	MnMn	4
Mg	MgMD	4
K	KCS	4
Hg	HgM	4
Gd	GdMH	4
Fe	FeOct	4
Fe	FeMD	4
Fe	FeI	4
Fe	FeFe	4
Fe	FeAm	4
F	FXPM	4
D	Dda	4
D	DWH	4
Cu	Cul	4
Cs	CsC	4
C	CN	4
Be	BeZ	4
Ba	BaCS	4
B	BZ	4
Zr	zr	3
Pd	pd	3
Mn	mn	3
Zr	ZrX	3
Zr	ZrD	3
Zn	ZnMe	3
Yb	YbM	3
Y	YX	3
O	WatXPM	3
O	WatIV	3
O	WatE	3
V	VdZ	3
V	VMn	3
Ti	TidZ	3
Ti	TiX	3
Te	TeX	3
Sn	SnT	3
Sn	SnC	3
Si	Sif	3
Si	Sie	3
Si	Sid	3
Si	SiI	3
Si	SiAl	3
Pr	PrB	3
Pd	Pdb	3
Pb	Pbl	3
Pb	Pba	3
P	PX	3
O	Ol	3
O	Oe	3
O	OVI	3
O	ODz	3
O	ODw	3
O	OCz	3
O	OBz	3
Ni	NieZ	3
Ni	NicZ	3
Ni	NicY	3
Ni	NibZ	3
Na	Naint	3
Na	NaY	3
Na	NaChO	3
Na	NaAP	3
Ni	NII	3
Mn	Mnc	3
Mn	MnFe	3
Mg	MgfZ	3
Mg	MgeZ	3
Mg	MgdZ	3
Mg	MgcZ	3
Mg	MgcY	3
Mg	MgbZ	3
Mg	MgbY	3
Mg	MgaZ	3
Mg	MgaY	3
Mg	MgMn	3
Mg	MgG	3
Li	LiPU	3
K	KN	3
K	KMi	3
K	KE	3
H	HN	3
Fe	FedZ	3
Fe	FebY	3
Fe	FeaY	3
Fe	FeII	3
Er	ErM	3
D	Dha	3
D	Dh	3
Cu	CuMn	3
Cr	CrfZ	3
Cr	CrcY	3
Cr	CrbY	3
Cl	Cll	3
Cl	ClB	3
Ca	Caa	3
Ca	CaP	3
Ca	CaF	3
Br	BrX	3
Be	Bel	3
Be	BeSi	3
Ba	BaX	3
Ba	BaNa	3
Ba	BaBA	3
As	Asl	3
As	AsB	3
Al	AlfZ	3
Al	AleZ	3
Al	AldZ	3
Al	AlcZ	3
Al	AlcY	3
Al	AlbZ	3
Al	AlbY	3
Al	AlaZ	3
Al	AlaY	3
Al	AlMn	3
Nb	nb	2
K	k	2
Zr	ZrSi	2
Zr	ZrC	2
Zn	ZnD	2
Zn	ZnB	2
Yb	YbNa	2
O	Watd	2
O	WatY	2
O	WatN	2
O	WatK	2
O	WatBb	2
O	WatAIII	2
W	WO	2
W	WB	2
V	VO	2
V	VMo	2
V	VB	2
Tl	TlE	2
Tl	TlD	2
Ti	Tia	2
Ti	TiO	2
Th	ThB	2
Ta	TaD	2
Th	TH	2
Tb	TB	2
Sr	Srz	2
Sr	SrF	2
Sr	SrCa	2
Sr	SrBP	2
S	SpHS	2
Sn	SnY	2
Sn	SnD	2
Si	SiTD	2
Si	SiTC	2
Si	SiS	2
Sc	ScX	2
Sb	SbT	2
Sb	SbIV	2
Sb	SbIII	2
Sb	SbII	2
Sb	SbI	2
Sm	SM	2
Si	SIV	2
Si	SIII	2
Si	SII	2
Rh	RhII	2
Rh	RhI	2
Re	ReM	2
Rb	RbMi	2
Pd	Pdp	2
P	PP	2
Pm	PMo	2
O	Owat	2
O	Odozo	2
O	Odozi	2
O	Odooo	2
O	Odooi	2
O	Odmzo	2
O	Odmzi	2
O	Odmoo	2
O	Odmoi	2
O	Ocozo	2
O	Ocozi	2
O	Ocooo	2
O	Ocooi	2
O	Ocmzo	2
O	Ocmzi	2
O	Ocmoo	2
O	Ocmoi	2
O	Obozo	2
O	Obozi	2
O	Obooo	2
O	Obooi	2
O	Obmzo	2
O	Obmzi	2
O	Obmoo	2
O	Obmoi	2
O	OZ	2
O	OWD	2
O	OVIII	2
O	OVII	2
O	OOF	2
O	ODmz	2
O	OCmz	2
O	OBmz	2
Ni	NiMT	2
Ni	NiMO	2
Nd	NdX	2
Nd	NdP	2
Na	Nab	2
Na	NaW	2
Na	NaMi	2
Na	NaMe	2
Na	NaIII	2
Na	NaCH	2
Na	NaCA	2
Na	NaAI	2
Na	NaAF	2
N	NC	2
Mo	Mol	2
Mn	MnU	2
Mn	MnOc	2
Mn	MnO	2
Mn	MnMII	2
Mn	MnAl	2
Mg	Mgt	2
Mg	Mgb	2
Mg	Mga	2
Mg	MgOc	2
Mg	MgFe	2
Mg	MgF	2
Li	LiZ	2
Li	LiX	2
K	Kext	2
K	KAIII	2
K	KAII	2
Hg	HgCO	2
Ge	Gel	2
Ge	GeY	2
Gd	GdX	2
Gd	GdAP	2
F	Fphi	2
F	Fo	2
Fe	Fet	2
Fe	FeU	2
Fe	FeMn	2
Fe	FeG	2
F	FZ	2
F	FOH	2
F	FOF	2
F	FF	2
F	FA	2
Eu	EuM	2
Dy	DyX	2
Cu	CuOT	2
Cu	CuIT	2
Cs	Csphi	2
Cr	CrT	2
Cr	CrD	2
Cr	CrA	2
Cl	Clm	2
Cl	ClZ	2
Ce	CeX	2
Ce	CeN	2
Ca	Caz	2
Ca	Cax	2
Ca	CaSr	2
Ca	CaO	2
Ca	CaNac	2
Ca	CaN	2
Ca	CaMi	2
Ca	CaAT	2
Ca	CaAF	2
C	CT	2
C	CCh	2
C	CB	2
Br	Brl	2
B	Bl	2
Bi	Bib	2
Bi	BiA	2
Be	BeB	2
Ba	Bal	2
Ba	BaD	2
Ba	BaBa	2
Ba	BaBP	2
As	AsP	2
As	AsII	2
As	AsI	2
Al	Alt	2
Al	AlTC	2
Al	AlSi	2
Al	AlS	2
Al	AlOc	2
Al	AlO	2
Al	AlMl	2
Al	AlG	2
Ag	AgMl	2
As	AS	2
V	v	1
Ta	ta	1
Sn	sn	1
Sc	sc	1
Sb	sb	1
Re	re	1
Zr	Zrm	1
Zr	ZrP	1
Zr	ZrNb	1
Zr	ZrFe	1
Zn	ZnX	1
Zn	ZnO	1
Zn	ZnII	1
Zn	ZnI	1
?	Z	1
Yb	YbY	1
Yb	YbX	1
Y	Ya	1
Y	YNa	1
Y	YN	1
Y	YMl	1
Y	YIII	1
Y	YII	1
Y	YI	1
Y	YCe	1
Y	YCa	1
Y	YC	1
Yb	YB	1
O	Watlb	1
O	Watla	1
O	Watb	1
O	WatWl	1
O	WatVIII	1
O	WatVII	1
O	WatVI	1
O	WatV	1
O	WatIX	1
O	WatIII	1
W	WA	1
V	VZ	1
U	UY	1
Tm	TmX	1
Tl	Tll	1
Tl	TlM	1
Tl	TlI	1
Ti	Til	1
Ti	Tic	1
Ti	Tib	1
Ti	TiTi	1
Ti	TiSi	1
Ti	TiP	1
Ti	TiFe	1
Th	ThD	1
Tb	TbA	1
Ta	TaMO	1
Te	TE	1
Tc	TC	1
Sr	Sri	1
Sr	SrK	1
Sr	SrD	1
Sn	SnTi	1
Sm	SmX	1
Si	Sio	1
Si	Silo	1
Si	Silm	1
Si	SiTdC	1
Si	SiTdB	1
Si	SiTdA	1
Si	SiNb	1
Si	SiBed	1
Si	SiBec	1
Si	SiBeb	1
Si	SiBea	1
Se	Sej	1
Se	Sei	1
Se	Sef	1
Sc	ScT	1
Sc	ScB	1
Sb	Sbb	1
Sb	Sba	1
S	Sa	1
S	STe	1
Ru	RuM	1
Rh	RhM	1
Rh	RhB	1
Rh	RhA	1
Re	Rel	1
Pt	PtL	1
Pr	PrREE	1
Pr	PrNa	1
Pr	PrCad	1
Pr	PrCac	1
Pr	PrCab	1
Pr	PrCaa	1
Pd	Pdm	1
Pd	Pde	1
Pd	Pdd	1
Pd	PdB	1
Pd	PdA	1
Pb	Pbb	1
Pb	PbBa	1
Pb	PbB	1
Pm	PM	1
P	PG	1
Pa	PAs	1
Os	OsM	1
O	Or	1
O	Ollb	1
O	Oll	1
O	Ola	1
O	OlB	1
O	Of	1
O	Oeq	1
O	OY	1
Os	OSl	1
O	OO	1
O	OK	1
O	OIIIB	1
O	OIIIA	1
O	OFd	1
O	OFc	1
O	OFb	1
O	OFa	1
O	ODzi	1
O	OCzi	1
O	OCl	1
O	OCC	1
O	OCB	1
O	OCA	1
O	OBzi	1
Ni	Nil	1
Ni	NiY	1
Ni	NiX	1
Ni	NiB	1
Nd	NdZ	1
Nd	NdREE	1
Nd	NdCad	1
Nd	NdCac	1
Nd	NdCab	1
Nd	NdCaa	1
Nb	Nba	1
Na	Namid	1
Na	Nam	1
Na	Naext	1
Na	Nad	1
Na	Nac	1
Na	Naa	1
Na	NaD	1
Na	NaCl	1
Na	NaCho	1
Na	NaCal	1
Na	NaBa	1
Na	NaBA	1
Na	NaAII	1
Ni	NIA	1
N	NCh	1
Mo	MoT	1
Mn	Mnx	1
Mn	Mnl	1
Mn	MnS	1
Mn	MnOcb	1
Mn	MnOca	1
Mn	MnMla	1
Mn	MnMl	1
Mn	MnK	1
Mn	MnG	1
Mg	Mgx	1
Mg	MgMg	1
Mg	MgMII	1
Mg	MgIII	1
Mg	MgCu	1
Mg	MgCA	1
Mg	MgBA	1
Lu	LuX	1
Li	Lil	1
Li	LiD	1
Li	LiC	1
Li	LiB	1
Li	LiAm	1
La	LaX	1
La	LaREE	1
La	LaRE	1
La	LaN	1
La	LaMl	1
La	LaCad	1
La	LaCac	1
La	LaCab	1
La	LaCaa	1
K	Kphi	1
K	Kmid	1
K	Kint	1
K	KWl	1
K	KW	1
K	KOH	1
K	KMe	1
K	KCl	1
K	KCA	1
K	KBA	1
Ir	IrM	1
H	Hwl	1
Ho	HoX	1
Ho	HoA	1
Hg	Hgl	1
Hg	HgOH	1
Hf	HfY	1
Hf	HfB	1
H	HZ	1
Hs	HS	1
Ho	HOh	1
Ge	GeGa	1
Ga	GaZ	1
Ga	GaY	1
F	Fw	1
F	Fl	1
Fe	Fey	1
Fe	Fex	1
Fe	Fed	1
Fe	Fec	1
Fe	FeS	1
Fe	FeMla	1
Fe	FeMl	1
Fe	FeMg	1
Fe	FeMc	1
Fe	FeMII	1
Fe	FeIII	1
Fe	FeIIB	1
Fe	FeIIA	1
Fe	FeCu	1
F	Fd	1
F	Fc	1
F	Fb	1
F	Fa	1
F	FII	1
F	FI	1
F	FD	1
F	FB	1
Eu	EuA	1
Er	Erl	1
Er	ErX	1
Dy	Dya	1
Dy	DyN	1
Dy	DyMH	1
Dy	DY	1
Cu	Cub	1
Cu	CuOH	1
Cu	CuMg	1
Cu	CuCO	1
Cs	Csl	1
Cs	CsY	1
Cr	Cry	1
Cr	CrO	1
Co	Col	1
Co	CoB	1
Co	CoA	1
Cl	Clll	1
Cl	Cllb	1
Cl	Clla	1
Cl	Clhcl	1
Cl	Clb	1
Cl	Cla	1
Cl	ClAC	1
Ce	Cen	1
Ce	CeY	1
Ce	CeREE	1
Ce	CeRE	1
Ce	CeMl	1
Ce	CeCad	1
Ce	CeCac	1
Ce	CeCab	1
Ce	CeCaa	1
Ce	CeC	1
Cd	CdX	1
Cd	CdF	1
Cd	CdE	1
Cd	CdD	1
Cd	CdC	1
C	Cb	1
Ca	Cai	1
Ca	Cad	1
Ca	CaREE	1
Ca	CaNab	1
Ca	CaNaa	1
Ca	CaNA	1
Ca	CaMn	1
Ca	CaMla	1
Ca	CaMl	1
Ca	CaIII	1
Ca	CaFe	1
Ca	CaE	1
Ca	CaCl	1
Ca	CaCa	1
Ca	CaCA	1
Ca	CaAl	1
Ca	CaAM	1
C	CX	1
C	CTA	1
Cm	CMe	1
C	CG	1
C	CC	1
Br	Brll	1
Br	BrB	1
Br	BrA	1
Bi	Bil	1
Bi	BiMl	1
Be	Bed	1
Be	Bec	1
Be	Beb	1
Be	Bea	1
Be	BeA	1
Ba	BaI	1
Ba	BaE	1
Ba	BaCl	1
Ba	BaCa	1
Ba	BaAIII	1
Bi	BII	1
As	AsSb	1
As	AsC	1
As	AsAs	1
As	AsA	1
Ar	ArCh	1
Al	Aly	1
Al	Aloc	1
Al	Allo	1
Al	Allm	1
Al	AlTD	1
Al	AlMg	1
Al	AlMc	1
Al	AlII	1
Al	AlI	1
Al	AlFe	1
Al	AlC	1
Al	AlAl	1
Ag	Agl	1
Ag	AgX	1
Ag	AgME	1
Ag	AgII	1
Ag	AgI	1
Ag	AgA	1
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