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  • User Guide
  • User support
  • API reference
  • Release notes
  • Contributor`s guide
  • Whom to cite?
  • GitHub
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Section Navigation

Installation and stability

  • Installation
  • Development and stability

Definitions and conventions

  • Basic notation
  • Which cell?
  • Bravais lattices
    • Hinuma, Pizzi, Kumagai, Oba, Tanaka (HPKOT)
    • Setyawan and Curtarolo (SC)
      • CUB
      • FCC
      • BCC
      • TET
      • BCT1
      • BCT2
      • ORC
      • ORCF1
      • ORCF2
      • ORCF3
      • ORCI
      • ORCC
      • HEX
      • RHL1
      • RHL2
      • MCL
      • MCLC1
      • MCLC2
      • MCLC3
      • MCLC4
      • MCLC5
      • TRI1a
      • TRI2a
      • TRI1b
      • TRI2b

Fundamentals and usage

  • Key concepts
  • Visualization
  • Manipulations with cell
  • Manipulations with crystal
  • K points
  • Interface to Spglib
  • Other functions
  • Input-output

Methods and algorithms

  • Niggli reduction
  • Wulfric user guide
  • Bravais lattices
  • Setyawan and Curtarolo (SC)

Setyawan and Curtarolo (SC)#

In the examples of SC convention we use cells as defined in wulfric.cell.sc_get_example() with one artificial atom dict(positions=[[0, 0, 0]], spglib_types=[1]).

CUB

CUB

FCC

FCC

BCC

BCC

TET

TET

BCT1

BCT1

BCT2

BCT2

ORC

ORC

ORCF1

ORCF1

ORCF2

ORCF2

ORCF3

ORCF3

ORCI

ORCI

ORCC

ORCC

HEX

HEX

RHL1

RHL1

RHL2

RHL2

MCL

MCL

MCLC1

MCLC1

MCLC2

MCLC2

MCLC3

MCLC3

MCLC4

MCLC4

MCLC5

MCLC5

TRI1a

TRI1a

TRI2a

TRI2a

TRI1b

TRI1b

TRI2b

TRI2b

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CUB

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