**58.500 structures added to the ~2500 entries of the PCOD version
1**

These results were announced in the paper:

"Inorganic structure prediction with GRINSP."

A. Le Bail, J. Appl. Cryst. 38 (2005) 389-395.

(**open
access at the IUCr journals**)

Two years of calculations were needed...

Note : Two-dimensionnal models were not removed in these 2007 series,
many

of them are listed with the smallest framework densities (FD) (disconnected

sheets, with one doubtful cell parameter)

**Tetrahedra series**

**Formulation : SiO _{2}**

4786 models with R < 0.015

Entries : PCOD3100001 to PCOD3104786

Lists sorted by

Connectivity

**Formulation : known-SiO _{2}**

129 models corresponding to known zeotypes

Entries : PCOD3000201 to PCOD3000329

List sorted by

**Mixte tetrahedra AlO _{4}/SiO_{4}**

4230 models with R < 0.015

Entries : PCOD4400001 to PCOD4404230

Lists sorted by

Connectivity

Note : Al and Si are ordered

**Mixte tetrahedra AlO _{4}/PO_{4}**

4449 models with R < 0.015

Entries : PCOD3300001 to PCOD3304449

Lists sorted by

Connectivity

Note : Al and P are ordered

**Mixte tetrahedra AlO _{4}/SO_{4}**

3898 models with R < 0.015

Entries : PCOD4500001 to PCOD4503898

Lists sorted by

Connectivity

Note : Al and S are ordered

**Square-based pyramids**

**Formulation : V _{2}O_{5}**

1318 models with R < 0.015

Entries : PCOD5000001 to PCOD5001318

Lists sorted by

Connectivity

**Octahedra series**

**Formulation : AlF _{3}**

33 models with R < 0.020

Entries : PCOD6000001 to PCOD6000033

Lists sorted by

Connectivity

Note : these new entries are to be added to the previous ones described in the paper

"Hypothetical AlF

A. Le Bail & F. Calvayrac, J. Solid State Chem., 179 (2006) 3159-3166.

**Formulation : FeF _{3}**

33 models with R < 0.020

Entries : PCOD6001001 to PCOD6001033

Lists sorted by

Connectivity

**Formulation : GaF _{3}**

33 models with R < 0.020

Entries : PCOD6002001 to PCOD6002033

Lists sorted by

Connectivity

**Formulation : CrF _{3}**

32 models with R < 0.020

Entries : PCOD6003001 to PCOD6003032

Lists sorted by

Connectivity

**Mixte polyhedra AlF _{6}/CaF_{6}**

24 models with R < 0.020

Entries : PCOD6010001 to PCOD6010024

Lists sorted by

Connectivity

**Mixte polyhedra AlF _{6}/NaF_{6}**

13 models with R < 0.020

Entries : PCOD6011001 to PCOD6011013

Lists sorted by

Connectivity

**Octahedra-triangles series**

**Mixte polyhedra : AlO _{6}/BO_{3}**

4138 models with R < 0.012

Entries : PCOD6100001 to PCOD6104138

Lists sorted by

Connectivity

**Octahedra-tetrahedra series**

**Mixte polyhedra : TiO _{6}/SiO_{4}**

1747 models with R < 0.020

Entries : PCOD3201001 to PCOD3202747

Lists sorted by

Connectivity

Note : this is the complete list of titanosilicates (previous entries 3200000-etc)

paper to be published in Z. Kristallogr., proceedings of EPDIC10.

**Mixte polyhedra : TiO _{6}/PO_{4}**

1621 models with R < 0.020

Entries : PCOD3230001 to PCOD3231621

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : TiO _{6}/SO_{4}**

1502 models with R < 0.020

Entries : PCOD3241502 to PCOD3241502

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : GaO _{6}/SiO_{4}**

1602 models with R < 0.020

Entries : PCOD6490001 to PCOD6491602

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : GaO _{6}/PO_{4}**

1578 models with R < 0.020

Entries : PCOD3210001 to PCOD3211578

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : GaO _{6}/SO_{4}**

1469 models with R < 0.020

Entries : PCOD6480001 to PCOD6481469

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : NbO _{6}/SiO_{4}**

1662 models with R < 0.020

Entries : PCOD3220001 to PCOD3221662

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : NbO _{6}/PO_{4}**

1534 models with R < 0.020

Entries : PCOD6470001 to PCOD6471534

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : NbO _{6}/SO_{4}**

1302 models with R < 0.020

Entries : PCOD6460001 to PCOD6461302

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : VO _{6}/SiO_{4}**

1680 models with R < 0.020

Entries : PCOD6400001 to PCOD6401680

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : VO _{6}/PO_{4}**

1588 models with R < 0.020

Entries : PCOD6420001 to PCOD6421588

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : VO _{6}/SO_{4}**

1441 models with R < 0.020

Entries : PCOD6410001 to PCOD6411441

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : ZrO _{6}/SiO_{4}**

1615 models with R < 0.020

Entries : PCOD6450001 to PCOD6451615

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : ZrO _{6}/PO_{4}**

1451 models with R < 0.020

Entries : PCOD6430001 to PCOD6431451

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Mixte polyhedra : ZrO _{6}/SO_{4}**

1226 models with R < 0.020

Entries : PCOD6440001 to PCOD6441226

Lists sorted by

Connectivity

Note : isotypical with the titanosilicates

**Octahedra-square-based pyramids series**

**Mixte polyhedra : TiO _{6}/VO_{5}**

1328 models with R < 0.020

Entries : PCOD4300001 to PCOD4301328

Lists sorted by

Connectivity

In that series can be found some oxygen-deficient perovskites.

**Mixte polyhedra : VO _{6}/VO_{5}**

1315 models with R < 0.020

Entries : PCOD5600001 to PCOD5601315

Lists sorted by

Connectivity

Note : isotypical with the TiO

**Square-based pyramids - tetrahedra series**

**Mixte polyhedra : VO _{5}/PO_{4}**

2394 models with R < 0.015

Entries : PCOD4000001 to PCOD4002394

Lists sorted by

Connectivity

**Mixte polyhedra : VO _{5}/SiO_{4}**

2424 models with R < 0.015

Entries : PCOD4010001 to PCOD4012424

Lists sorted by

Connectivity

Note : isotypical with the

**Mixte polyhedra : VO _{5}/SO_{4}**

2364 models with R < 0.015

Entries : PCOD4020001 to PCOD4022364

Lists sorted by

Connectivity

Note : isotypical with the

**Mixte polyhedra : TiO _{5}/SiO_{4}**

2541 models with R < 0.015

Entries : PCOD5400001 to PCOD5402541

Lists sorted by

Connectivity

Note : isotypical with the