GenIce3

Unit cells

List of unit cell names (symbols) specified as the first argument. Structures with the same description are grouped on the same row.

Symbol Description References
0, ice0 Metastable ice “0”. [Russo 2014]
11, XI, ice11 A candidate for an antiferroelectric Ice XI #19. [Jackson 1997, Fan 2010]
115_2_114, 12_1_11, 144_2_7301, 151_2_4949650, 153_2_155471, 176_2_5256, 207_1_4435, 2_2_623457, ACO, CS4, DDR, IWV, LTA, MAR, NON, PCOD8007225, PCOD8036144, PCOD8204698, PCOD8301974, PCOD8321499, PCOD8324623, SGT, SOD, engel01, engel03, engel04, engel17, engel20, engel23, engel24, engel26, engel29, engel30, engel31, engel34, sVII Hypothetical zeolitic ice [Jeffrey 1984, Kosyakov 1999, Engel 2018, IZA Database]
11alt A layered ferroelectric Ice XI.  
11i Sixteen candidates for Ice XI. [Hirsch 2004]
12, XII, ice12 Metastable high-pressure ice XII. [Lobban 1998, Koza 2000]
13, XIII, ice13 Ice XIII, a hydrogen-ordered counterpart of ice V. [Salzmann 2006]
14, ice14 Ice XIV, a partially hydrogen-ordered counterpart of ice XII. Note that it does not reproduce the occupancies (probability of occupation) of the possible hydrogen sites. [Salzmann 2006]
16, CS2, MTN, XVI, ice16, sII Ultralow-density Ice XVI. [Jeffrey 1984, Kosyakov 1999, Sikiric 2010, Falenty 2014, IZA Database]
17, XVII, ice17 Ultralow-density Ice XVII. [Smirnov 2013, Rosso 2016, Strobel 2016]
1c, Ic, ice1c Cubic type of ice I. [Vos 1993]
1c_2_2_2 Expanded supercell saved as a unitcell module; built from unitcell ‘ice1c’; 8 primitive cells, 64 lattice sites.  
1h, Ih, ice1h Most popular Ice I (hexagonal). NOTE: Due to a historical reason, the crystal axes of hexagonal ice are exchanged. If you want the basal plane to be Z axis, please use ice1h_unit instead.  
1h_2_2_2 Expanded supercell saved as a unitcell module; built from unitcell ‘ice1h_unit’; 8 primitive cells, 128 lattice sites.  
1h_unit, ice1h_unit Most popular Ice I (hexagonal).  
2, II, ice2 Hydrogen-ordered ice II. [Kamb 1964, Londono 1988, Kamb 2003]
2D3 Trilayer honeycomb ice.  
2d, ice2d, ice2rect A hydrogen-disordered counterpart of ice II. [Nakamura 2015]
3, III, ice3 Ice III. [Petrenko 1999]
4, IV, ice4 Ice IV. [Avogadro]
5, V, ice5 Monoclinic ice V (testing).  
5R Ice V with orthogonal unit cell. (testing)  
6, VI, ice6 Conventional high-pressure ice VI. [Petrenko 1999]
6h Half lattice of ice VI.  
7, VII, ice7 Conventional high-pressure ice VII.  
8, VIII, ice8 Ice VIII, a hydrogen-ordered counterpart of ice VII. [Kuhs 1998]
9, IX, ice9 Ice IX, a hydrogen-ordered counterpart of ice III. [Londono 1993]
A, iceA Hypothetical ice A. [Baez 1998]
A15, Struct33 Cubic Structure I of clathrate hydrate. [Sikiric 2010]
B, iceB Hypothetical ice B. [Baez 1998]
BSV, engel05 Hypothetical zeolitic ice of the gyroid structure. [Engel 2018, IZA Database]
C14, C15, C36, FK6layers, FK9layers, HS2, Hcomp, Struct01, Struct03, Struct04, Struct05, Struct06, Struct07, Struct08, Struct09, Struct10, Struct11, Struct12, Struct13, Struct14, Struct15, Struct16, Struct17, Struct18, Struct19, Struct20, Struct21, Struct22, Struct23, Struct24, Struct25, Struct26, Struct27, Struct28, Struct29, Struct30, Struct31, Struct32, Struct34, Struct35, Struct36, Struct37, Struct38, Struct39, Struct40, Struct41, Struct42, Struct43, Struct44, Struct45, Struct46, Struct47, Struct48, Struct49, Struct50, Struct51, Struct52, Struct53, Struct54, Struct55, Struct56, Struct57, Struct58, Struct59, Struct60, Struct61, Struct62, Struct63, Struct64, Struct65, Struct66, Struct67, Struct68, Struct69, Struct70, Struct71, Struct72, Struct73, Struct74, Struct75, Struct76, Struct77, Struct78, Struct79, Struct80, Struct81, Struct82, Struct83, Struct84, Z, delta, mu, psigma, sV, sigma, zra-d A space fullerene. [Sikiric 2010]
CIF Load a CIF file and create a unit cell.  
CRN1, CRN2, CRN3 A continuous random network of Sillium. [Mousseau 2001]
CS1, MEP, sI Clathrate hydrates sI. [Frank 1959, Jeffrey 1984, Kosyakov 1999, IZA Database]
DOH, HS3, sH Clathrate type H.  
EMT Hypothetical ice with a large cavity. [Liu 2019, IZA Database]
FAU Hypothetical ice at negative pressure ice ‘sIV’. [Huang 2017, IZA Database]
HS1, sIV Hydrogen-disordered ice Ih. [Frank 1959, Jeffrey 1984, Kosyakov 1999]
M, iceM A hypothetical hydrogen-ordered high-density ice. [Mochizuki 2024]
RHO Hypothetical ice at negative pressure ice ‘sIII’. [Huang 2016, IZA Database]
Struct02 A space fullerene. (I phase?) [Sikiric 2010]
T Hypothetical clathrate type T. [Sikiric 2010, Karttunen 2011]
TS1, sIII Clathrate hydrates TS1. [Jeffrey 1984, Kosyakov 1999, Sikiric 2010]
XIc-a A candidate for the proton-ordered counterpart of ice Ic. The structure ‘a’ in Figure 1. [Geiger 2014]
YKD Ice in a d-surface (testing).  
aeroice Aeroice (alias of xFAU). [Matsui 2017]
c0te Filled ice C0 by Teeratchanan (Hydrogen-disordered.) (Positions of guests are supplied.) [Teeratchanan 2015]
c1te Hydrogen-ordered hydrogen hydrate C1 by Teeratchanan. (Positions of guests are supplied.) [Teeratchanan 2015]
c2te Filled ice C2 (cubic ice) by Teeratchanan (Hydrogen disordered). (Positions of guests are supplied.) [Teeratchanan 2015]
eleven Ice XI w/ stacking faults.  
i Hypothetical ice “i”. [Fennell 2005]
ice1hte Filled ice Ih by Teeratchanan (Hydrogen disordered). (Positions of guests are supplied.) [Teeratchanan 2015]
iceL The hypothetical Ice L [Lei 2025]
iceMd A hydrogen-disordered counterpart of ice M. [Mochizuki 2024]
iceR Hypothetical ice R. (Partial plastic ice) [Maynard-Casely 2010, Mochizuki 2014]
iceT Hypothetical ice T. [Hirata 2017]
iceT2 Hypothetical ice T2. [Yagasaki 2018]
one Ice I w/ stacking disorder.  
oprism Hydrogen-ordered ice nanotubes. [Koga 2001]
sTprime Filled ice sT’. [Smirnov 2013]
xFAU Aeroice xFAU. [Matsui 2017]
xdtc A porous ice with cylindrical channels. [Matsumoto 2021]
zeolite Load a zeolite framework from IZA by 3-letter code (CIF via download). [https://www.iza-structure.org/databases/]
dtc (Undocumented)  

Unit cell plugins (with sub-options)

The following unit cells require additional options (e.g. file path, IZA code).

11i

Sixteen candidates for Ice XI.

CLI:

genice3 11i --type 1
  --type: Structure number 1–16 (Table 1 of Ref. [Hirsch 2004]).

API:

UnitCell("11i", type=1)

YAML:

unitcell:
  name: 11i
  type: 1
CLI option Description
--type Structure number 1–16 (Table 1 of Ref. [Hirsch 2004]).

1c_2_2_2

Expanded supercell saved as a unitcell module; built from unitcell ‘ice1c’; 8 primitive cells, 64 lattice sites.

1h_2_2_2

Expanded supercell saved as a unitcell module; built from unitcell ‘ice1h_unit’; 8 primitive cells, 128 lattice sites.

CIF

Load a CIF file and create a unit cell.

CLI:

genice3 CIF --file path/to/structure.cif (required) --osite O --hsite VALUE
  --file: Path to CIF file.
  --osite: O site label or regex.
  --hsite: H site label or regex (omit to let GenIce3 place H).

API:

UnitCell("CIF", file='path/to/structure.cif', osite='O', hsite=None)

YAML:

unitcell:
  name: CIF
  file: path/to/structure.cif
  osite: O
  hsite: ...
CLI option Description
--file Path to CIF file.
--osite O site label or regex.
--hsite H site label or regex (omit to let GenIce3 place H).

aeroice

Aeroice (alias of xFAU).

CLI:

genice3 aeroice --length 3 (required)
  --length: Number of hexagonal prism segments. 0=SOD, 1=FAU, 2+=aeroice.

API:

UnitCell("aeroice", length=3)

YAML:

unitcell:
  name: aeroice
  length: 3
CLI option Description
--length Number of hexagonal prism segments. 0=SOD, 1=FAU, 2+=aeroice.

eleven

Ice XI w/ stacking faults.

CLI:

genice3 eleven --layers ccchchc (required)
  --layers: Stacking pattern. 'c'=cubic, 'h'=hexagonal (e.g. ccchchc).

API:

UnitCell("eleven", layers='ccchchc')

YAML:

unitcell:
  name: eleven
  layers: ccchchc
CLI option Description
--layers Stacking pattern. ‘c’=cubic, ‘h’=hexagonal (e.g. ccchchc).

one

Ice I w/ stacking disorder.

CLI:

genice3 one --layers ccchchc (required)
  --layers: Stacking pattern. 'c'=cubic, 'h'=hexagonal (e.g. ccchchc, hh, ccc).

API:

UnitCell("one", layers='ccchchc')

YAML:

unitcell:
  name: one
  layers: ccchchc
CLI option Description
--layers Stacking pattern. ‘c’=cubic, ‘h’=hexagonal (e.g. ccchchc, hh, ccc).

oprism

Hydrogen-ordered ice nanotubes.

CLI:

genice3 oprism --sides 6 (required) --rows 10 (required)
  --sides: Number of sides.
  --rows: Number of rows (must be even).

API:

UnitCell("oprism", sides='6', rows='10')

YAML:

unitcell:
  name: oprism
  sides: 6
  rows: 10
CLI option Description
--sides Number of sides.
--rows Number of rows (must be even).

xFAU

Aeroice xFAU.

CLI:

genice3 xFAU --length 3 (required)
  --length: Number of hexagonal prism segments. 0=SOD, 1=FAU, 2+=aeroice.

API:

UnitCell("xFAU", length=3)

YAML:

unitcell:
  name: xFAU
  length: 3
CLI option Description
--length Number of hexagonal prism segments. 0=SOD, 1=FAU, 2+=aeroice.

zeolite

Load a zeolite framework from IZA by 3-letter code (CIF via download).

CLI:

genice3 zeolite --code LTA (required) --osite O
  --code: 3-letter IZA framework code (e.g. LTA, FAU).
  --osite: O site label or regex.

API:

UnitCell("zeolite", code='LTA', osite='O')

YAML:

unitcell:
  name: zeolite
  code: LTA
  osite: O
CLI option Description
--code 3-letter IZA framework code (e.g. LTA, FAU).
--osite O site label or regex.

Names in quotation marks have not been experimentally verified.

You can add custom unit cells by placing unit-cell plugins in a unitcell directory. cif2ice can fetch CIF files from the IZA structure database and help you create a unitcell module.

Note: Different naming conventions are used in the literature.

CH/FI CH ice FK Zeo Foam
sI CS1 - A15 MEP Weaire-Phelan
sII CS2 16 C15 MTN  
sIII TS1 - sigma -  
sIV HS1 - Z -  
sV HS2 - * -  
sVII CS4 - * SOD Kelvin
sH HS3 - * DOH  
C0 - 17 * -  
C1 - 2 * -  
C2 - 1c * -  

FI: Filled ices; CH: Clathrate hydrates; FK: Frank-Kasper duals; Zeo: Zeolites; Foam: foam crystals [Weaire 1994].

-: No correspondence; *: Non-FK types.

To request new unit cells, contact vitroid@gmail.com.

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