species: F Nb

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a a

crystal_class: trigonal-trapezoidal

Wyckoff_letters: c c c

Wyckoff_letters: a a


species: Cu Ho

Bravais_lattice_orig: BCT

lattice_system_orig: tetragonal

Bravais_lattice_relax: BCT

lattice_system_relax: tetragonal

crystal_family_orig: tetragonal

crystal_system_orig: tetragonal

crystal_class_orig: ditetragonal-dipyramidal

point_group_type_orig: centrosymmetric

Bravais_lattice_lattice_type_orig: BCT

Bravais_lattice_lattice_system_orig: tetragonal

Bravais_superlattice_lattice_type_orig: BCT

Bravais_superlattice_lattice_system_orig: tetragonal

reciprocal_lattice_type_orig: BCT

Wyckoff_letters_orig: c d e

crystal_family: tetragonal

crystal_system: tetragonal

crystal_class: ditetragonal-dipyramidal

point_group_type: centrosymmetric

Bravais_lattice_lattice_type: BCT

Bravais_lattice_lattice_system: tetragonal

Bravais_superlattice_lattice_type: BCT

Bravais_superlattice_lattice_system: tetragonal

reciprocal_lattice_type: BCT

Wyckoff_letters: c d e


species: Ho Yb

Bravais_lattice_orig: HEX

lattice_variation_orig: HEX

lattice_system_orig: hexagonal

Bravais_lattice_relax: HEX

lattice_variation_relax: HEX

lattice_system_relax: hexagonal

crystal_family_orig: hexagonal

crystal_system_orig: hexagonal

crystal_class_orig: ditrigonal-dipyramidal

point_group_structure_orig: dihedral

Bravais_lattice_lattice_type_orig: HEX

Bravais_lattice_lattice_variation_type_orig: HEX

Bravais_lattice_lattice_system_orig: hexagonal

Bravais_superlattice_lattice_type_orig: HEX

Bravais_superlattice_lattice_variation_type_orig: HEX

Bravais_superlattice_lattice_system_orig: hexagonal

reciprocal_lattice_type_orig: HEX

reciprocal_lattice_variation_type_orig: HEX

crystal_family: hexagonal

crystal_system: hexagonal

crystal_class: ditrigonal-dipyramidal

point_group_structure: dihedral

Bravais_lattice_lattice_type: HEX

Bravais_lattice_lattice_variation_type: HEX

Bravais_lattice_lattice_system: hexagonal

Bravais_superlattice_lattice_type: HEX

Bravais_superlattice_lattice_variation_type: HEX

Bravais_superlattice_lattice_system: hexagonal

reciprocal_lattice_type: HEX

reciprocal_lattice_variation_type: HEX

aflow_prototype_params_list_orig: a c/a z2

aflow_prototype_params_list_relax: a c/a z2


species: Ni Ti

crystal_system_orig: trigonal

crystal_class_orig: ditrigonal-scalahedral

Bravais_superlattice_lattice_type_orig: FCC

Bravais_superlattice_lattice_variation_type_orig: FCC

Bravais_superlattice_lattice_system_orig: cubic

crystal_system: trigonal

crystal_class: ditrigonal-scalahedral


species: Pr Ti

crystal_class_orig: dihexagonal-dipyramidal

crystal_class: dihexagonal-dipyramidal


species: Ce Sm

Egap_DOS_type: metal


species: Cu Dy

Bravais_lattice_orig: RHL

lattice_system_orig: rhombohedral

Bravais_lattice_relax: RHL

lattice_system_relax: rhombohedral

Bravais_lattice_lattice_type_orig: RHL

Bravais_lattice_lattice_system_orig: rhombohedral

Bravais_superlattice_lattice_type_orig: RHL

Bravais_superlattice_lattice_system_orig: rhombohedral

reciprocal_lattice_type_orig: RHL

Wyckoff_letters_orig: a c

Bravais_lattice_lattice_type: RHL

Bravais_lattice_lattice_system: rhombohedral

Bravais_superlattice_lattice_type: RHL

Bravais_superlattice_lattice_system: rhombohedral

reciprocal_lattice_type: RHL

Wyckoff_letters: a c


species: Eu Ho


species: Fe Tb

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Ho V

aflow_prototype_params_list_orig: a c/a

aflow_prototype_params_list_relax: a c/a


species: Ni Pr


species: Cd I

species_pp: Cd I

Egap_DOS_type: insulator


species: I Pb


species: Ga I

Bravais_lattice_orig: MCL

lattice_variation_orig: MCL

lattice_system_orig: monoclinic

Bravais_lattice_relax: MCL

lattice_variation_relax: MCL

lattice_system_relax: monoclinic

crystal_family_orig: monoclinic

crystal_system_orig: monoclinic

crystal_class_orig: monoclinic-prismatic

Bravais_lattice_lattice_type_orig: MCL

Bravais_lattice_lattice_variation_type_orig: MCL

Bravais_lattice_lattice_system_orig: monoclinic

Bravais_superlattice_lattice_type_orig: MCL

Bravais_superlattice_lattice_variation_type_orig: MCL

Bravais_superlattice_lattice_system_orig: monoclinic

reciprocal_lattice_type_orig: MCL

reciprocal_lattice_variation_type_orig: MCL

Wyckoff_letters_orig: e e e

crystal_family: monoclinic

crystal_system: monoclinic

crystal_class: monoclinic-prismatic

Bravais_lattice_lattice_type: MCL

Bravais_lattice_lattice_variation_type: MCL

Bravais_lattice_lattice_system: monoclinic

Bravais_superlattice_lattice_type: MCL

Bravais_superlattice_lattice_variation_type: MCL

Bravais_superlattice_lattice_system: monoclinic

reciprocal_lattice_type: MCL

reciprocal_lattice_variation_type: MCL

Wyckoff_letters: e e e


species: Hg I

species_pp: Hg I

Bravais_lattice_orig: ORCC

lattice_variation_orig: ORCC

lattice_system_orig: orthorhombic

Bravais_lattice_relax: ORCC

lattice_variation_relax: ORCC

lattice_system_relax: orthorhombic

crystal_family_orig: orthorhombic

crystal_system_orig: orthorhombic

crystal_class_orig: orthorhombic-pyramidal

point_group_type_orig: polar

Bravais_lattice_lattice_type_orig: ORCC

Bravais_lattice_lattice_variation_type_orig: ORCC

Bravais_lattice_lattice_system_orig: orthorhombic

Bravais_superlattice_lattice_type_orig: ORCC

Bravais_superlattice_lattice_variation_type_orig: ORCC

Bravais_superlattice_lattice_system_orig: orthorhombic

reciprocal_lattice_type_orig: ORCC

reciprocal_lattice_variation_type_orig: ORCC

crystal_family: orthorhombic

crystal_system: orthorhombic

crystal_class: orthorhombic-pyramidal

point_group_type: polar

Bravais_lattice_lattice_type: ORCC

Bravais_lattice_lattice_variation_type: ORCC

Bravais_lattice_lattice_system: orthorhombic

Bravais_superlattice_lattice_type: ORCC

Bravais_superlattice_lattice_variation_type: ORCC

Bravais_superlattice_lattice_system: orthorhombic

reciprocal_lattice_type: ORCC

reciprocal_lattice_variation_type: ORCC


species: Hg Y

Bravais_lattice_orig: FCC

lattice_variation_orig: FCC

lattice_system_orig: cubic

Bravais_lattice_relax: FCC

lattice_variation_relax: FCC

lattice_system_relax: cubic

crystal_family_orig: cubic

crystal_system_orig: cubic

crystal_class_orig: hexoctahedral

Bravais_lattice_lattice_type_orig: FCC

Bravais_lattice_lattice_variation_type_orig: FCC

Bravais_lattice_lattice_system_orig: cubic

reciprocal_lattice_type_orig: BCC

reciprocal_lattice_variation_type_orig: BCC

Wyckoff_letters_orig: b d

crystal_family: cubic

crystal_system: cubic

crystal_class: hexoctahedral

Bravais_lattice_lattice_type: FCC

Bravais_lattice_lattice_variation_type: FCC

Bravais_lattice_lattice_system: cubic

Bravais_superlattice_lattice_type: FCC

Bravais_superlattice_lattice_variation_type: FCC

Bravais_superlattice_lattice_system: cubic

reciprocal_lattice_type: BCC

reciprocal_lattice_variation_type: BCC

Wyckoff_letters: b d


species: Pt Sc

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Au Ta

sg:
Immm #71
Immm #71
Immm #71

sg2:
Immm #71
Immm #71
Immm #71

Bravais_lattice_orig: ORCI

lattice_variation_orig: ORCI

Bravais_lattice_relax: ORCI

lattice_variation_relax: ORCI

crystal_class_orig: orthorhombic-bipyramidal

point_group_Hermann_Mauguin_orig: mmm

Bravais_lattice_lattice_type_orig: ORCI

Bravais_lattice_lattice_variation_type_orig: ORCI

Bravais_superlattice_lattice_type_orig: ORCI

Bravais_superlattice_lattice_variation_type_orig: ORCI

reciprocal_lattice_type_orig: ORCF

crystal_class: orthorhombic-bipyramidal

point_group_Hermann_Mauguin: mmm

Bravais_lattice_lattice_type: ORCI

Bravais_lattice_lattice_variation_type: ORCI

Bravais_superlattice_lattice_type: ORCI

Bravais_superlattice_lattice_variation_type: ORCI

reciprocal_lattice_type: ORCF

aflow_prototype_params_list_orig: a b/a c/a x2

aflow_prototype_params_list_relax: a b/a c/a x2


species: Cu Re

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Fe Ta


species: Ni Re

Bravais_lattice_orig: BCC

lattice_variation_orig: BCC

Bravais_lattice_relax: BCC

lattice_variation_relax: BCC

crystal_class_orig: tetrahedral

point_group_Schoenflies_orig: T

point_group_type_orig: enantiomorphic

point_group_structure_orig: alternating

Bravais_lattice_lattice_type_orig: BCC

Bravais_lattice_lattice_variation_type_orig: BCC

Bravais_superlattice_lattice_type_orig: BCC

Bravais_superlattice_lattice_variation_type_orig: BCC

reciprocal_lattice_type_orig: FCC

reciprocal_lattice_variation_type_orig: FCC

crystal_class: tetrahedral

point_group_structure: symmetric

Bravais_lattice_lattice_type: BCC

Bravais_lattice_lattice_variation_type: BCC

Bravais_superlattice_lattice_type: BCC

Bravais_superlattice_lattice_variation_type: BCC

reciprocal_lattice_type: FCC

reciprocal_lattice_variation_type: FCC

Wyckoff_letters: c e d


species: Au Os

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63


species: Co Zr

Bravais_lattice_orig: CUB

lattice_variation_orig: CUB

Bravais_lattice_relax: CUB

lattice_variation_relax: CUB

Bravais_lattice_lattice_type_orig: CUB

Bravais_lattice_lattice_variation_type_orig: CUB

Bravais_superlattice_lattice_type_orig: CUB

Bravais_superlattice_lattice_variation_type_orig: CUB

reciprocal_lattice_type_orig: CUB

reciprocal_lattice_variation_type_orig: CUB

Bravais_lattice_lattice_type: CUB

Bravais_lattice_lattice_variation_type: CUB

Bravais_superlattice_lattice_type: CUB

Bravais_superlattice_lattice_variation_type: CUB

reciprocal_lattice_type: CUB

reciprocal_lattice_variation_type: CUB


species: Fe Hf


species: Hg Ti


species: Ru Tc


species: Ni Ta


species: Ru V

Bravais_lattice_orig: MCLC

Bravais_lattice_lattice_type_orig: MCLC

reciprocal_lattice_type_orig: MCLC

Wyckoff_letters_orig: c i

Wyckoff_letters: b f

aflow_prototype_params_list_orig: a b/a c/a beta x3 z3

aflow_prototype_params_list_relax: a b/a c/a x3


species: Cd Rh


species: Ru Y

sg:
Pnnm #58
Pnnm #58
Immm #71

sg2:
Pnnm #58
Pnnm #58
Pnnm #58

Bravais_lattice_orig: ORC

lattice_variation_orig: ORC

Bravais_lattice_relax: ORC

lattice_variation_relax: ORC

Bravais_lattice_lattice_type_orig: ORC

Bravais_lattice_lattice_variation_type_orig: ORC

Bravais_superlattice_lattice_type_orig: ORC

Bravais_superlattice_lattice_variation_type_orig: ORC

reciprocal_lattice_type_orig: ORC

reciprocal_lattice_variation_type_orig: ORC

Bravais_lattice_lattice_type: ORC

Bravais_lattice_lattice_variation_type: ORC

Bravais_superlattice_lattice_type: ORC

Bravais_superlattice_lattice_variation_type: ORC

reciprocal_lattice_type: ORC

reciprocal_lattice_variation_type: ORC


species: Co I

species_pp: Co I

Bravais_lattice_orig: TET

lattice_variation_orig: TET

Bravais_lattice_relax: TET

lattice_variation_relax: TET

Bravais_lattice_lattice_type_orig: TET

Bravais_lattice_lattice_variation_type_orig: TET

Bravais_superlattice_lattice_type_orig: TET

Bravais_superlattice_lattice_variation_type_orig: TET

reciprocal_lattice_type_orig: TET

reciprocal_lattice_variation_type_orig: TET

Bravais_lattice_lattice_type: TET

Bravais_lattice_lattice_variation_type: TET

Bravais_superlattice_lattice_type: TET

Bravais_superlattice_lattice_variation_type: TET

reciprocal_lattice_type: TET

reciprocal_lattice_variation_type: TET


species: Cr I

Bravais_lattice_relax: MCLC

Bravais_superlattice_lattice_type_orig: MCLC

Bravais_lattice_lattice_type: MCLC

Bravais_superlattice_lattice_type: MCLC

reciprocal_lattice_type: MCLC

aflow_prototype_params_list_orig: a b/a c/a beta x2 z2

aflow_prototype_params_list_relax: a b/a c/a beta x2 z2


species: Fe I

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: c c

crystal_class: orthorhombic-sphenoidal

point_group_type: enantiomorphic

Wyckoff_letters: c c


species: I Li

crystal_class_orig: monoclinic-domatic

point_group_Hermann_Mauguin_orig: m

point_group_structure_orig: cyclic


species: I Mg

Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: a i

Wyckoff_site_symmetries_orig: m m 1

Wyckoff_letters: i i j

Wyckoff_letters: a i

Wyckoff_site_symmetries: m m 1


Wyckoff_letters_orig: m m o

Wyckoff_letters_orig: i m

Wyckoff_letters: m m o

Wyckoff_letters: i m


species: I Zr

Egap_DOS_type: half-metal

sg:
Pnma #62
Pnma #62
Pnma #62

sg2:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Ag I

species_pp: Ag I

Wyckoff_letters_orig: i i

Wyckoff_site_symmetries_orig: m m

Wyckoff_letters: i i

Wyckoff_site_symmetries: m m


species: I In

crystal_class_orig: rhombohedral

crystal_class: rhombohedral

point_group_structure: cyclic


species: I Sn

species_pp: I Sn


species: Ba I


species: I Pb

crystal_class_orig: diploidal

crystal_class: diploidal


crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: c c b b b a a a a a

Wyckoff_letters_orig: c c c b b

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: c c b b b a a a a a

Wyckoff_letters: c c c b b


species: Ag Co

species_pp: Ag Co

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Eu Sm


species: La Ti

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Re W

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu I


Wyckoff_letters_orig: a b b

Wyckoff_letters: a e e


species: I Sr

sg:
Ibam #72
Ibam #72
Ibam #72

sg2:
Ibam #72
Ibam #72
Ibam #72


species: Cs I


species: Cr Pt


species: Nb Ni


species: Au Cr


species: Co O

species_pp: Co O


species: La Pd

sg2:
Cmmm #65
Cmmm #65
P4/mmm #123

Wyckoff_letters_orig: a f

Wyckoff_letters: a e

aflow_prototype_params_list_orig: a b/a c/a


species: La Re


species: Ag Mn


species: Au Cu


species: Au V


species: Cu Sc


species: La Ni

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: La Ta

Wyckoff_letters_orig: d e

Wyckoff_letters: d e

aflow_prototype_params_list_orig: a c/a z3

aflow_prototype_params_list_relax: a c/a z3


species: Ni Os


species: Co Hf

point_group_structure_orig: symmetric

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Tc Zn

sg:
Cmmm #65
Cmmm #65
Cmmm #65

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: a h

Wyckoff_letters: b e j


species: Fe Pd


species: Re Ru

point_group_Schoenflies: T

point_group_structure: alternating


species: Pd Sr


species: Hf Nb


species: Mo Nb

aflow_prototype_params_list_orig: a c/a x2

aflow_prototype_params_list_relax: a c/a x2


species: Mo Ta


species: Co O


species: Co Os


species: Nb W

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Cu Sm

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ta Y

Wyckoff_letters_orig: a e


species: Ag Pd


species: Ba Te


species: Cd Ta


species: Ir Zr


species: Pt Tc

Wyckoff_letters_orig: g h

Wyckoff_letters: g h

aflow_prototype_params_list_orig: a c/a x4

aflow_prototype_params_list_relax: a c/a x4


species: Ni Sc

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Sc Ta


species: O V

Wyckoff_letters_orig: e f f

Wyckoff_letters: e f f

Wyckoff_letters: a f


species: Fe Li


species: Co F

species_pp: Co F

Wyckoff_letters_orig: a a a

Wyckoff_letters: c d


species: S Ti


species: N O

species_pp: N O

Wyckoff_letters_orig: a b c

Wyckoff_letters_orig: a c c c c

Wyckoff_letters: a b c

Wyckoff_letters: a c c c c


crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a d d c e d c e d c d e c e d d a d c c d c e a c c d a c a

Wyckoff_letters_orig: d d a e d c e c d d c e c e d d a d c c d c e a c c d a c a

crystal_class: ditetragonal-pyramidal


species: S Zn

species_pp: S Zn

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b b


species: Hf Ir

sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: b l

Wyckoff_letters: b l

aflow_prototype_params_list_orig: a b/a c/a x3


species: O Zr

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Ru Tc

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ir Pt

species_pp: Ir Pt


species: O Os

Bravais_lattice_orig: TRI

lattice_system_orig: triclinic

crystal_family_orig: triclinic

crystal_system_orig: triclinic

crystal_class_orig: triclinic-pinacoidal

point_group_orbifold_orig: x

Bravais_lattice_lattice_type_orig: TRI

Bravais_lattice_lattice_system_orig: triclinic

Bravais_superlattice_lattice_type_orig: TRI

Bravais_superlattice_lattice_system_orig: triclinic

Wyckoff_letters_orig: i i i i

Bravais_lattice_lattice_type: TRI

Bravais_lattice_lattice_system: triclinic

reciprocal_lattice_type: TRI


species: Os Tc


species: Cd Sc

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a h


species: Pd V


species: O Re

Wyckoff_letters_orig: a b d f

Wyckoff_letters_orig: e d

Wyckoff_letters: a b d f

Wyckoff_letters: e d


species: Br Th


species: Ni O

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Nb Pt


species: F Mn


species: Cd Cr

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Cr Nb

Wyckoff_letters_orig: c d d

Wyckoff_letters_orig: a d

Wyckoff_letters: c d d

Wyckoff_letters: a d


species: Br Ta

Wyckoff_letters_orig: i i i j j j j j j

Wyckoff_letters_orig: g j

Wyckoff_letters: i i i j j j j j j

Wyckoff_letters: g j


species: O Ti

Wyckoff_letters_orig: e e e

Wyckoff_letters_orig: a b e

Wyckoff_letters: d c

Wyckoff_letters: a c


species: Cu Mg

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Cd Cs


species: Ca Ti


species: I Mn


species: Mn Zn


species: O V


species: Bi O

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60


species: Cd F

species_pp: Cd F

Wyckoff_letters_orig: e e


species: Fe Se


species: Mn V


species: Ni O


species: Ge K


sg:
Pnnm #58
Pnnm #58
Pnnm #58


species: Pt Zn

species_pp: Pt Zn


species: Cl Te

species_pp: Cl Te

Wyckoff_letters: e e

Wyckoff_letters: e e e


species: I Li


species: Ir P

species_pp: Ir P


species: Pb Te


species: Ag La

species_pp: Ag La

Bravais_lattice_orig: ORCF

Bravais_lattice_relax: ORCF

Bravais_lattice_lattice_type_orig: ORCF

Bravais_superlattice_lattice_type_orig: ORCF

reciprocal_lattice_type_orig: ORCI

reciprocal_lattice_variation_type_orig: ORCI

Wyckoff_letters_orig: a b

Bravais_lattice_lattice_type: ORCF

Bravais_superlattice_lattice_type: ORCF

reciprocal_lattice_type: ORCI

reciprocal_lattice_variation_type: ORCI

Wyckoff_letters: a b


sg:
Pm #6
Pm #6
Pm #6

sg2:
Pm #6
Pm #6
Pm #6

Wyckoff_letters_orig: a a a a b b b b b

Wyckoff_letters_orig: a a a a a a a a b

Wyckoff_site_symmetries_orig: m m m m m m m m m

crystal_class: monoclinic-domatic

point_group_Hermann_Mauguin: m

Wyckoff_letters: a a a a b b b b b

Wyckoff_letters: a a a a a a a a b

Wyckoff_site_symmetries: m m m m m m m m m


species: Mn O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_site_symmetries_orig: m m m m

Wyckoff_letters: i i

Wyckoff_letters: i i i i

Wyckoff_site_symmetries: m m m m


species: Cd Ti

Wyckoff_letters: c d e


species: Au O

species_pp: Au O

Wyckoff_letters_orig: a c i

Wyckoff_letters: a c i


species: Pb Se

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Rh Y

Wyckoff_letters_orig: a i

Wyckoff_letters: a i

aflow_prototype_params_list_relax: a b/a c/a beta x3 z3


species: Cu O

Wyckoff_letters_orig: i i i

Wyckoff_site_symmetries_orig: m m m

Wyckoff_letters: i i i

Wyckoff_site_symmetries: m m m


species: Ca Ti

Wyckoff_letters_orig: a c


species: Au Cd

species_pp: Au Cd

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ca Co


species: Ca I


species: Fe P


Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Fe I


species: P W

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: O Zr

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: b a e e e

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a b e e e


crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: c b d d

crystal_class: trigonal-pyramidal

Wyckoff_letters: b c d d


species: Nb Pd

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: g h

Wyckoff_letters: g h

Wyckoff_letters: a c


species: Cu Mg

crystal_class_orig: ditrigonal-scalahedral


species: S Zn

Wyckoff_letters_orig: a a a

Wyckoff_letters: a a a


species: O Re

crystal_class_orig: orthorhombic-pyramidal


crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: O Tl

crystal_class_orig: hexoctahedral


species: V Zn

crystal_class: ditetragonal-dipyramidal


species: I Nb

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: I Ni

crystal_class: ditrigonal-scalahedral


species: Co V


crystal_class: dihexagonal-dipyramidal


crystal_class_orig: tetrahedral


species: Hf Nb

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: F Mg


species: F Mn

crystal_class: orthorhombic-pyramidal


species: I Mg


species: Nb Ta

Wyckoff_letters_orig: b f

Wyckoff_letters: c e


species: Co Mg


species: Ru Ta

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Li O

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Ni Zn

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Au Mn


species: Mo O

Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_site_symmetries_orig: mmm mmm

Wyckoff_site_symmetries_orig: mmm mmm mmm 2mm

Wyckoff_letters: c b

Wyckoff_letters: a g f j

Wyckoff_site_symmetries: mmm mmm

Wyckoff_site_symmetries: mmm mmm mmm 2mm

aflow_prototype_params_list_orig: a b/a c/a x6

aflow_prototype_params_list_relax: a b/a c/a x6


species: O Ti

sg:
Cc #9
Cc #9
Cc #9

sg2:
Cc #9
Cc #9
Cc #9

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a a a

Wyckoff_letters: a a a a


species: Cu I


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: O V

crystal_class_orig: hexagonal-pyramidal

crystal_class: hexagonal-pyramidal


species: Mn Ta


species: Fe K

crystal_class: hexoctahedral


species: Cr O

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e


species: Au Rb

Wyckoff_letters_orig: a f o

Wyckoff_letters_orig: c g

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: a f o

Wyckoff_letters: c g


species: O Sn

species_pp: O Sn

sg:
Pc #7
Pbcn #60
Pbcn #60

sg2:
Pc #7
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: a a


species: Cd O

species_pp: Cd O

sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e e

Wyckoff_letters: a e e


species: Co Zr

Wyckoff_letters_orig: a c


species: Cd Rh


species: Nb W


species: Al F

species_pp: Al F

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


species: Nb O


crystal_class_orig: gyroidal

point_group_Schoenflies_orig: O

Wyckoff_letters_orig: h i

crystal_class: gyroidal

point_group_Schoenflies: O

Wyckoff_letters: h i


species: Ca F

Wyckoff_letters_orig: c c


species: Au Ga


species: Cr Nb


species: Ca I


species: Ca O


species: Co V

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: I Ti

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Li Ti

sg:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters_orig: c d


species: Ge O

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters: c c


species: Bi Cs

Wyckoff_letters_orig: a b


species: Fe Mg


species: Dy O


species: Fe O

sg:
Cmce #64
Pmma #51
P4/mmm #123

sg2:
Cmce #64
Pmma #51
P4/mmm #123


species: Se Zn

species_pp: Se Zn


species: F Ti

sg:
Pnma #62
Pnma #62
P4/mmm #123

sg2:
Pnma #62
Pnma #62
P4/mbm #127


species: Hg Ir

species_pp: Hg Ir


species: F Mn

Wyckoff_letters_orig: m n

Wyckoff_letters_orig: b c


Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Cr K

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: b e j


species: Mg O

Wyckoff_letters_orig: g g g g

Wyckoff_letters_orig: a g g g g g g g g g g g

Wyckoff_letters: g g g g

Wyckoff_letters: a g g g g g g g g g g g


species: Cr Li

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


Wyckoff_letters_orig: d d

Wyckoff_letters_orig: a c b


species: I V


species: Fe K

Wyckoff_letters: a h


species: O Pr

species_pp: O Pr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cd O

Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: c i i

Wyckoff_site_symmetries_orig: 2/m m m

Wyckoff_letters: a i i

Wyckoff_letters: d i i

Wyckoff_site_symmetries: 2/m m m


species: Ca K


species: I Tc

Wyckoff_letters_orig: c c


species: Ca Zn


species: Au O


species: F Mg

sg2:
Pmna #53
Pmna #53
P4/mmm #123

Wyckoff_letters_orig: e h

Wyckoff_letters: c b


species: Ca Co


species: Cr Te


species: S Y


species: Cu K

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Co O

species_pp: Co O

Wyckoff_letters_orig: a b c f

Wyckoff_letters: a b c f


species: Au Ta

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Fe Nb

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Ca Cu

Wyckoff_letters_orig: c i

Wyckoff_letters: c i


species: F Ni


species: In Te

Wyckoff_letters: c c


species: Co Y

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a a

Wyckoff_letters: c c c


species: Al V

Wyckoff_letters_orig: a i i i i i i i i j j j j j j j

Wyckoff_letters_orig: c i j

Wyckoff_letters: a i i i i i i i i j j j j j j j

Wyckoff_letters: c i j


species: Li O


species: Sc W


species: O Zn

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Cu Zr

Wyckoff_letters_orig: a d


species: S Zn

species_pp: S Zn


species: Li Mn

Wyckoff_letters_orig: a f

Wyckoff_letters: a f

aflow_prototype_params_list_relax: a b/a c/a


species: Li Pb


species: Ca Pb

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: I Ta

Bravais_lattice_relax: TRI

lattice_system_relax: triclinic

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i

crystal_family: triclinic

crystal_system: triclinic

crystal_class: triclinic-pinacoidal

point_group_orbifold: x

Bravais_superlattice_lattice_type: TRI

Bravais_superlattice_lattice_system: triclinic

Wyckoff_letters: i i i


species: Mg Nb

Wyckoff_letters_orig: c c


species: Mg Pb

crystal_class_orig: ditetragonal-dipyramidal


species: Mn Ni

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: a h

Wyckoff_letters: b e j


species: V W


species: Co Mo


species: Co Ni


species: Co Ti


species: Co W


species: Co Zn

species_pp: Co Zn

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cr Mn

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Cr Zn


species: Fe Mo


species: Fe Ni

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Fe Ti


species: Fe V

crystal_class_orig: diploidal


species: Fe Zn


species: Mn Mo


species: Mo Ti


species: Mo V


sg:
Immm #71
Immm #71
Immm #71

sg2:
Immm #71
Immm #71
Immm #71


species: V Zn


species: Co Cu


species: Cu Mn

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cu Ti


species: Fe W


species: Mn W


species: Mn Zn


species: Mo Zn


species: V W


species: W Zn

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: F Nb

Wyckoff_letters_orig: e e e e e

Wyckoff_letters: e e e e e


species: F Pb

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e


species: Hg Se

species_pp: Hg Se


species: Hg Li

Wyckoff_letters_orig: c c c


sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters: c c


species: Hg Rb

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Hg S

species_pp: Hg S

sg2:
Pmmm #47
Pmmm #47
P4/mmm #123

Wyckoff_letters_orig: a l


species: Hg Te

species_pp: Hg Te

crystal_class_orig: ditrigonal-scalahedral


species: Cl Nb


species: Ca Rb


species: Cs Mg


species: K Nb


species: K Rb


Wyckoff_letters: c c c


species: Li Nb

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a b d

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: a b d


species: Mg Ta


species: Rb Ta

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Hg Ti


species: Cl Mg


species: Cl Ta

crystal_class_orig: tetragonal-trapezoidal

Wyckoff_letters_orig: b b b b b b b b b

Wyckoff_letters_orig: b b b

crystal_class: tetragonal-trapezoidal

Wyckoff_letters: b b b b b b b b b

Wyckoff_letters: b b b


species: F Nb

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: h h


species: Ce O

species_pp: Ce O

crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a

crystal_class: trigonal-trapezoidal

Wyckoff_letters: a c


species: Co Pm

species_pp: Co Pm

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Er Nd


species: Nd Tb

crystal_class: ditetragonal-dipyramidal


species: Ce Cr

Wyckoff_letters_orig: a c


species: Dy Zn


species: Er Tb

crystal_class: ditrigonal-scalahedral


species: Eu V

Wyckoff_letters_orig: a d


species: Ho V


species: Mn Sm


species: Ni Pr


species: Ga I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Be I

crystal_class_orig: orthorhombic-bipyramidal


species: I Sr


species: Ag V

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Fe Hg

Wyckoff_letters_orig: b l


species: Re Sc

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Re Ru

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Cd Hg

species_pp: Cd Hg

Wyckoff_letters: a d


species: Cu La

sg2:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c c


species: La Ni


species: La Mo

crystal_class: dihexagonal-dipyramidal


species: Au Zr


species: Cu Pt


species: Ir Zn

species_pp: Ir Zn

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ag Mn

sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: La Sc


species: Pd Re


species: Au Cd

species_pp: Au Cd


species: Cu Ir


species: Ir Re

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Mg O


species: Pt Tc

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Ru Sc


species: Cu Zr


species: Ca I

crystal_class_orig: trigonal-trapezoidal

Wyckoff_letters_orig: d e f

Wyckoff_letters: d e f

Wyckoff_letters: c c


species: Co I

species_pp: Co I

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i


species: Cr I


species: I K


species: I Li

Wyckoff_letters_orig: e e e e e e e e e e e

Wyckoff_letters: e e e e e e e e e e e


Wyckoff_letters_orig: d h

Wyckoff_letters: d h


sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: I Mg

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a c c


species: Be I


species: I Zr

Wyckoff_letters_orig: e f


species: I In

crystal_class_orig: triclinic-pinacoidal


species: Hg Ru

Wyckoff_letters_orig: a c


species: Ni Zr

crystal_class: hexoctahedral


species: Al I

species_pp: Al I

sg:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


reciprocal_lattice_type_orig: TRI

Wyckoff_letters_orig: i i i i

Wyckoff_letters_orig: i i i i i i i i i i i i

Wyckoff_letters: i i i i

Wyckoff_letters: i i i i i i i i i i i i


crystal_class_orig: tetrahedral

Wyckoff_letters_orig: a b c d e

crystal_class: tetrahedral

Wyckoff_letters: a b c d e


species: I Sr

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: a a a b b c

Wyckoff_letters_orig: b c c

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: a a a b b c

Wyckoff_letters: b c c


species: Hf Ni

Wyckoff_letters: a c

aflow_prototype_params_list_orig: a c/a x3

aflow_prototype_params_list_relax: a c/a x3


species: V Zr

crystal_class: orthorhombic-bipyramidal


species: Co Zr


species: Ag Bi


species: Ir V

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Mn Rh


species: Cr La


species: Re Tc

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Mn O

Wyckoff_letters_orig: i i j k

Wyckoff_letters: i i j k


species: Cd Zn

species_pp: Cd Zn


species: Hg Y

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Ru Sc


species: Au Ti

crystal_class_orig: dihexagonal-pyramidal


species: Pt Zn

species_pp: Pt Zn

crystal_class_orig: diploidal

crystal_class: diploidal


species: Mo Zr

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ta Zr


species: W Zr

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu Tc

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Hf Nb

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Hf Ta


species: Hf Ti

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Mg Te

aflow_prototype_params_list_orig: a b/a c/a y2


species: Mo Ta

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Se Zn

species_pp: Se Zn

Wyckoff_letters_orig: b b b a a a c c

Wyckoff_letters: a a a b b b c c


species: Co Hg

species_pp: Co Hg


species: Hg Rh

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h


species: Ni Ta


species: Cu Zn


species: Co V

crystal_class_orig: tetragonal-dipyramidal


Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: O Os

Wyckoff_letters_orig: e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e


species: Mn Re


species: Co Mo


species: V Zr


species: Ca K

Wyckoff_letters: a c


sg:
Pnma #62
Cmcm #63
Cmcm #63

sg2:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters_orig: c c c

Wyckoff_letters: g c


species: Ca Co

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ce O


Wyckoff_letters: c e d


species: O Ti

Wyckoff_letters_orig: a a


species: Cl Li


species: O V


species: Fe K


species: F Fe

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e e e e e


species: Fe Pt


species: Cd O

species_pp: Cd O

crystal_class_orig: tetragonal-trapezoidal


species: Co K


species: In Pd


species: Mo Pt


species: Cd Ti


species: Fe Ta


species: O Zn

species_pp: O Zn

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a b c

Wyckoff_letters: a a a a

Wyckoff_letters: a a


species: Cd Rh


species: Mn P

crystal_class_orig: orthorhombic-bipyramidal


species: Fe Ti

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: O Rh

crystal_class_orig: hexoctahedral


species: Te Zn

species_pp: Te Zn


species: Ni Ti

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: a b f

crystal_class: rhombohedral

Wyckoff_letters: a b f


species: Cd Os


species: Nd O

species_pp: Nd O

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: F Ni


Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: Ca Cu


species: Ni O

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: f g

Wyckoff_letters_orig: e h

Wyckoff_letters: f g

Wyckoff_letters: e h


species: Li O

crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: j l l m

crystal_class: hexagonal-trapezoidal

Wyckoff_letters: j l l m


species: Co Li


species: Li Mn


species: Fe O

crystal_class_orig: orthorhombic-pyramidal


species: Ho Pb

Wyckoff_letters_orig: c d d

Wyckoff_letters_orig: c c d

Wyckoff_letters: c d d

Wyckoff_letters: c c d


species: I Tc


crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e


species: Tc W

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: O Si

species_pp: O Si

Wyckoff_letters_orig: e e

Wyckoff_letters: c c


species: Bi O

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: b a e e e

Wyckoff_letters: a b e e e


species: Hf W

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cr O

sg:
Imma #74
Imma #74
Imma #74

sg2:
Imma #74
Imma #74
Imma #74

Wyckoff_letters_orig: e g

Wyckoff_letters: e g


species: Ag Bi


species: Cu Mg

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Co O

species_pp: Co O


species: N V


species: Li Tc


species: Ca Li

crystal_class_orig: tetrahedral


species: Fe Mg

Wyckoff_letters_orig: c c


species: F Zn

species_pp: F Zn


species: Ba Hg

Wyckoff_letters_orig: c c c c c c

Wyckoff_letters: c c c c c c


species: Hf Mo


species: I Ta


species: I Mn

sg:
Pbcm #57
Pbcm #57
Pbcm #57

sg2:
Pbcm #57
Pbcm #57
Pbcm #57


species: O S

species_pp: O S

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Mo Sc


species: Au Hf


Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e e e e e


species: Ca Fe


species: O Rh


sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51


species: O Ti

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


species: O Ru


species: Cr O

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cu K

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Cu O


species: Fe Re

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Au Ir

species_pp: Au Ir


species: Li Zn

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: F V

crystal_class_orig: trigonal-trapezoidal

aflow_prototype_params_list_orig: a c/a y2


species: Co La

species_pp: Co La

sg:
Cmce #64
Cmce #64
Cmce #64

sg2:
Cmce #64
Cmce #64
Cmce #64

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: H Zr

Wyckoff_letters_orig: a a a a

Wyckoff_letters: a a a a


species: Ru Zr


species: Cd Ni


species: O Zr

aflow_prototype_params_list_orig: a b/a c/a beta y2


species: O W

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: h i

Wyckoff_letters_orig: g i

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: g i

Wyckoff_letters: h i


sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: a l

Wyckoff_letters: a l


species: Pd Se

Wyckoff_letters_orig: a c f m

Wyckoff_letters_orig: e i j

Wyckoff_letters: a c f m

Wyckoff_letters: e i j


species: C N

species_pp: C N

sg:
Cm #8
Cm #8
Cm #8

sg2:
Cm #8
Cm #8
Cm #8

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a a a a a a a a a a a a b b b b b b b b b b b b b b b b b b b b b b b b

Wyckoff_letters_orig: a a

crystal_class: monoclinic-domatic

Wyckoff_letters: a a


sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: c c

Wyckoff_letters: c c c

Wyckoff_letters: c c


species: V W

crystal_class_orig: ditetragonal-dipyramidal


species: N Nb

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c e

Wyckoff_letters: a d

Wyckoff_letters: c e

aflow_prototype_params_list_orig: a c/a z4

aflow_prototype_params_list_relax: a c/a z4


species: O Rh

crystal_class_orig: dihexagonal-dipyramidal


species: O Sn

species_pp: O Sn


species: Fe K


species: Cl Zr

Wyckoff_letters_orig: g g

Wyckoff_letters: g g


species: Cu Mg


Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: Os Pt


species: I V

Wyckoff_letters_orig: e e


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ag Ni


Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: h h

Wyckoff_letters: j h


species: Li Ni


species: Cd F

species_pp: Cd F

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: a a a b b

Wyckoff_letters_orig: a a b b b c c c c c

Wyckoff_letters: a a a b b

Wyckoff_letters: a a b b b c c c c c


species: Ni O


species: Al Pr

species_pp: Al Pr

Wyckoff_letters_orig: b f m m

Wyckoff_letters_orig: a i

Wyckoff_site_symmetries_orig: mmm 2mm .m. .m.

Wyckoff_letters: b f m m

Wyckoff_letters: a i

Wyckoff_site_symmetries: mmm 2mm .m. .m.


species: Fe O

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a b c c c

Wyckoff_letters_orig: c c c c

Wyckoff_letters: a b c c c

Wyckoff_letters: c c c c


species: Ca O


species: Mn O

Wyckoff_letters_orig: b c e e g

Wyckoff_letters: b c e e g


species: Cd Pd

crystal_class: tetragonal-dipyramidal


species: Os W


species: Se Sn

species_pp: Se Sn

Wyckoff_letters: e e


species: Au La

species_pp: Au La


sg2:
Pmmn #59
Pmmn #59
Pmmn #59

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: F V

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a a b b

Wyckoff_letters_orig: b b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a a b b

Wyckoff_letters: b b


species: Bi O

crystal_class_orig: hexoctahedral


species: Sc V

crystal_class: ditetragonal-dipyramidal


Wyckoff_letters_orig: b f i

Wyckoff_letters: a d j


species: I Ti

Wyckoff_letters_orig: a a


species: Nb O

Wyckoff_letters_orig: a b f f

Wyckoff_letters_orig: e f f

Wyckoff_letters: a b f f

Wyckoff_letters: e f f


species: Ca V


species: Gd S

species_pp: Gd S


species: I Tc

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


species: Ni O

Wyckoff_letters_orig: a b d

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: a b d


species: Co Sc

crystal_class: dihexagonal-dipyramidal


species: K Mg


Wyckoff_letters_orig: a a a a a a a a a a b b b b b b b b c c

Wyckoff_letters_orig: b b c c c c c c c c

Wyckoff_letters: a a a a a a a a a a b b b b b b b b c c

Wyckoff_letters: b b c c c c c c c c


species: O Sr

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a a a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a a a a

Wyckoff_letters: a a


species: Li Tc

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Ca Ni

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: F Mn

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: I Mn


Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Fe O


species: F Ti

Wyckoff_letters: a b


species: Ag La

species_pp: Ag La

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cd O

species_pp: Cd O

Wyckoff_letters_orig: b c

Wyckoff_letters_orig: n m


species: Ir W

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Ca Mn


species: S Zn

species_pp: S Zn


species: O Pd


species: La Ti


Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e


species: O V

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: d d d

Wyckoff_letters_orig: c c d

Wyckoff_letters: d d d

Wyckoff_letters: c c d


species: Cu O

Wyckoff_letters_orig: e e e e e

Wyckoff_site_symmetries_orig: m m m m m

Wyckoff_letters: e e e e e

Wyckoff_site_symmetries: m m m m m


species: Co Fe

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: He N

species_pp: He N


species: Er O

Wyckoff_letters: b c


species: Os Tc


species: Co O

crystal_class_orig: hexagonal-pyramidal

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a

crystal_class: hexagonal-pyramidal

Wyckoff_letters: a a a


species: Li Pb

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: O Ta


species: Pb Rb

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ga Te

Wyckoff_letters_orig: i i i

crystal_class: triclinic-pinacoidal


species: Co Ni

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cr Mo


species: Cr W

crystal_class: hexoctahedral


species: Cu Fe


species: Mn Ti


species: Ni Ti

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Ti W

crystal_class: tetrahedral


species: W Zn


species: Co Fe

sg:
Pmmn #59
Pmmn #59
Pmmn #59

crystal_class: orthorhombic-bipyramidal


species: Co Ti


species: Cr Mn


species: Cr V


species: Cu Mn


species: Fe Mo

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Mo Zn

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Ti V


sg2:
Cmmm #65
Cmmm #65
P4/mmm #123

Wyckoff_letters_orig: a f

Wyckoff_letters: a e


species: Hg In

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Hg Mg


species: Hg Rb


species: Hg Yb

species_pp: Hg Yb


species: O Pb

sg:
Pmna #53
Pmna #53
Pmna #53

sg2:
Pmna #53
Pmna #53
Pmna #53

Wyckoff_letters_orig: e h

Wyckoff_letters: e h


species: Ca Rb

Wyckoff_letters_orig: e e


species: Cs Mg


species: Nb Rb


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Pb Ta


species: Hg Li


species: Cl Ta


species: Cs F

crystal_class_orig: diploidal

crystal_class: diploidal


crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: f f f

crystal_class: monoclinic-prismatic

Wyckoff_letters: f f f


species: Cl Pb


species: Ce Fe


species: Dy Ho


species: Cr Gd


species: Cl Nb

crystal_class_orig: orthorhombic-pyramidal

crystal_class: orthorhombic-pyramidal


species: Fe Pm


species: Cu Sm


species: Ce Mn


species: Co Dy


species: Eu Ni


species: Gd Ti

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Nd Ti


species: O Pr

species_pp: O Pr

crystal_class_orig: trigonal-pyramidal

crystal_class: trigonal-trapezoidal

Wyckoff_letters: c a


crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: j k l l

crystal_class: hexagonal-trapezoidal

Wyckoff_letters: j k l l


species: Pm Tb


species: Tb V


species: Tb Zn


species: Be I

sg:
Ibam #72
Ibam #72
Ibam #72

sg2:
Ibam #72
Ibam #72
Ibam #72


species: I In

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: I Sn

species_pp: I Sn

Wyckoff_letters_orig: a i

Wyckoff_letters: i i i

Wyckoff_letters: a i


species: I Sr

sg:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e


species: I Zn

species_pp: I Zn

Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: Cr Nb


species: Hf Ta


species: Ta Ti

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: W Zr

Wyckoff_letters: a d


species: Zn Zr

crystal_class_orig: ditetragonal-dipyramidal


species: Er Nd


species: Mn Ta


species: Au Ni

crystal_class_orig: dihexagonal-dipyramidal


species: Co Zr

Wyckoff_letters: c c


species: Cr Yb


species: Cr Zr


species: Cu Y


species: Ir Nb


species: Sc Ti


species: Au Ir

species_pp: Au Ir

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cr Sc

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ta Zn

Wyckoff_letters: a c


species: Hg Mn


sg:
Pmmn #59
Pmmn #59
P4/nmm #129

sg2:
Pmmn #59
Pmmn #59
P4/nmm #129


species: Fe La


species: La Te

species_pp: La Te

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Ta V


species: Ir Os

Wyckoff_letters: b h


species: Pd Zn


species: Pt Y


species: Mn Rh


species: Au Hf


species: Bi In

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: Mo Ta


species: V Zr


species: Ca I

Wyckoff_letters_orig: e d

Wyckoff_letters_orig: a b d f

Wyckoff_letters: e d

Wyckoff_letters: a b d f


Wyckoff_letters_orig: a f

Wyckoff_letters_orig: e f f

Wyckoff_letters: a f

Wyckoff_letters: e f f


species: I K


Wyckoff_letters_orig: e e

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


Wyckoff_letters_orig: a d


species: I Ni


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


Wyckoff_letters_orig: a c k

Wyckoff_letters: b f


crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: h h


species: I Sn

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Ba I


species: Hg I

species_pp: Hg I


species: Au Mn

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Nb Re

Wyckoff_letters_orig: a c


species: Cu I

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


Wyckoff_letters_orig: a b l

Wyckoff_site_symmetries_orig: mmm mmm 2mm

Wyckoff_letters: a b l

Wyckoff_site_symmetries: mmm mmm 2mm

aflow_prototype_params_list_orig: a b/a c/a x4

aflow_prototype_params_list_relax: a b/a c/a x4


Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i i i


species: I Zn

Wyckoff_letters_orig: a a


species: Ag Ti


species: Hg Re


species: Hg W

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Co Re

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: Nb Pt

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Pt Rh


species: Rh Zr

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Ir Mo


species: La Ta

crystal_class_orig: ditrigonal-scalahedral


species: Ir V


species: Fe Sb

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Cd Pt

species_pp: Cd Pt

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Co Nb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu Ru

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ga Nb

Wyckoff_letters_orig: b k

Wyckoff_letters: b k


species: Ir Sc

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Ru Zn


species: Os Re

sg:
Pnnm #58
Pnnm #58
Immm #71

sg2:
Pnnm #58
Pnnm #58
Immm #71

crystal_class_orig: orthorhombic-bipyramidal


species: Ru W

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Hf Mo


species: Hf Ta


species: Ta Zr


species: Mo Nb

Wyckoff_letters_orig: b c


species: Mo Ta

Wyckoff_letters_orig: a l


species: Nb Zr


species: Ta W

aflow_prototype_params_list_orig: a c/a z2


species: Co La

species_pp: Co La


species: Hf Tc


species: Os Ti


species: Cd Pd

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Fe Ta


species: Pd Ta

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cu Sc

aflow_prototype_params_list_orig: a c/a


species: Cd Ir

species_pp: Cd Ir


species: Nb Zn


species: Os Pd


species: Ni Y


species: Ga Nb

Wyckoff_letters_orig: c h

Wyckoff_letters: c h


species: Cr Li

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: g h

Wyckoff_letters: a c

Wyckoff_letters: g h


species: Dy H

Wyckoff_letters: b c


species: La Os

sg2:
Pnma #62
Pnma #62
Pnma #62


species: Co F

species_pp: Co F

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: Mn Tc


species: Ir O

species_pp: Ir O


species: Cd O

Wyckoff_letters_orig: d c e

Wyckoff_letters: c d e


species: Co O

species_pp: Co O


species: Ag Zr


species: Cr W

Wyckoff_letters_orig: d g


Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Mn O


species: Ni O


crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a a a a a a a

Wyckoff_site_symmetries_orig: m m m m m m m m

crystal_class: monoclinic-domatic

Wyckoff_letters: a a a a a a a a

Wyckoff_site_symmetries: m m m m m m m m


species: K P

sg:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: a c f

Wyckoff_letters_orig: c f

Wyckoff_letters: a c f

Wyckoff_letters: c f


species: Cr Zr

crystal_class_orig: hexoctahedral


Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Ca I


species: O Ti

crystal_class_orig: dihexagonal-pyramidal

crystal_class: dihexagonal-pyramidal


species: F Sr

Wyckoff_letters_orig: a a


species: Au Yb

species_pp: Au Yb

crystal_class: ditetragonal-dipyramidal


species: Ca O


species: F Sn

species_pp: F Sn

Wyckoff_letters: a a


species: Ca Mg


species: O Sc


species: O W

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Hf Ni

Wyckoff_letters_orig: a d

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: a d


species: La Os

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Ni V

sg2:
Immm #71
Immm #71
Immm #71

aflow_prototype_params_list_orig: a b/a c/a x2


species: F Ni

Wyckoff_letters_orig: e e e

Wyckoff_letters: f e


species: Ca Ge

Wyckoff_letters_orig: c h h h h h h i i

Wyckoff_letters: c h h h h h h i i


Wyckoff_letters_orig: e e


crystal_class_orig: tetragonal-pyramidal

Wyckoff_letters_orig: b b b b

Wyckoff_letters_orig: b b

Wyckoff_letters: j j


species: V Zr


crystal_class_orig: ditetragonal-pyramidal


species: I Tc

crystal_class_orig: monoclinic-prismatic


species: In O

crystal_class_orig: gyroidal

Wyckoff_letters_orig: a c d

Wyckoff_letters_orig: b c e

crystal_class: gyroidal

Wyckoff_letters: a c d

Wyckoff_letters: b c e


species: Ga Re


species: I V


species: Ni Se

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: F Si

species_pp: F Si


species: Nb Ti

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: As Ba

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: O Pb


species: Dy Fe

Wyckoff_letters_orig: c g

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: c g


species: Pb Se

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g


species: Pd Y

crystal_class_orig: ditrigonal-dipyramidal


species: Au Rh

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Rh W

Wyckoff_letters: c e d


species: Nb O

Wyckoff_letters_orig: a g h

Wyckoff_letters: a g h


species: Ag Ir

species_pp: Ag Ir


species: Mn Ni


sg:
Cmmm #65
Cmmm #65
Cmmm #65

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: O W


species: O V


Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: C F

species_pp: C F

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: O Os


species: F K


species: F Zn

species_pp: F Zn

crystal_class_orig: triclinic-pedial

point_group_structure_orig: trivial

Wyckoff_letters_orig: a a a a a a a a

Wyckoff_letters_orig: a a a a

crystal_class: triclinic-pedial

point_group_structure: trivial

Wyckoff_letters: a a a a a a a a

Wyckoff_letters: a a a a


species: F Mn

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: In Te

crystal_class: hexoctahedral


species: C I

species_pp: C I


species: Mo Os


species: Ca Mg

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: K Mg


species: O Re


species: B Mn

Wyckoff_letters_orig: i i i i i

Wyckoff_letters_orig: a e i i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i i i

Wyckoff_letters: c b i i i i


Wyckoff_letters_orig: f f f

Wyckoff_letters: f f f


species: I Zn

species_pp: I Zn


species: Mn O

Wyckoff_letters_orig: c d


species: Ir Zn

species_pp: Ir Zn


species: Cu Mg


species: Nb O

Wyckoff_letters_orig: a c c

Wyckoff_letters: a c c


species: Fe K

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: O Ru

crystal_class_orig: tetragonal-disphenoidal

Wyckoff_letters_orig: h h

Wyckoff_letters_orig: a d g

crystal_class: tetragonal-scalenoidal


species: Te Zn

species_pp: Te Zn

crystal_class_orig: ditetragonal-dipyramidal


species: Fe Nb

sg2:
Pmmm #47
Pmmm #47
P4/mmm #123

Wyckoff_letters_orig: b l

Wyckoff_letters: b h


Wyckoff_letters_orig: a a a a a a a a b b b

Wyckoff_site_symmetries_orig: m m m m m m m m 1 1 1

Wyckoff_letters: a a a a a a a a b b b

Wyckoff_site_symmetries: m m m m m m m m 1 1 1


species: F Mg


species: Nb Ti

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c d d

Wyckoff_letters: a d

Wyckoff_letters: c d d


species: O W


crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ca Ti

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Li Ni


species: Co O

crystal_class_orig: hexagonal-trapezoidal


species: Bi Ti


species: O Sn

species_pp: O Sn

Wyckoff_letters_orig: g g

crystal_class: tetragonal-disphenoidal

Wyckoff_letters: g g


species: K Mg


species: La O

species_pp: La O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i


species: Cd Ti

Wyckoff_letters_orig: c i

crystal_class: monoclinic-prismatic

Wyckoff_letters: d i

aflow_prototype_params_list_orig: a b/a c/a beta x3 z3


species: Se Sn

species_pp: Se Sn


sg:
Pm #6
Pm #6
Pm #6

sg2:
Pm #6
Pm #6
Pm #6

Wyckoff_letters_orig: a a a a a a a a a

Wyckoff_letters_orig: a a a b b b b b b

Wyckoff_letters: a a a a a a a a a

Wyckoff_letters: a a a b b b b b b


species: Ca Li


Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i i i

Wyckoff_letters: i i


species: Ca O

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Si Sr

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b k

Wyckoff_letters: a h

Wyckoff_letters: b k


species: Ca Zn


species: Cu K

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Mo Y


species: O Se

species_pp: O Se

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: I V

Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: g i


species: Cu In

Wyckoff_letters_orig: a c e m m n n

Wyckoff_letters_orig: h m m n n

Wyckoff_site_symmetries_orig: 2/m m m m m

Wyckoff_letters: c a e m m n n

Wyckoff_letters: h m m n n

Wyckoff_site_symmetries: 2/m m m m m


species: Si Ti


species: Re Zn


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a i

Wyckoff_letters: i i j

Wyckoff_letters: a i


species: Cd Co

species_pp: Cd Co

sg:
Pnnm #58
Immm #71
Immm #71


species: I Tc

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i i i i i i i i i i


species: Co K


species: Fe Li

sg:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Al Cr

Wyckoff_letters_orig: a i i i i i i i i j j j j j j j

Wyckoff_letters_orig: c i j

Wyckoff_letters: a i i i i i i i i j j j j j j j

Wyckoff_letters: c i j


species: Er Ni

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ca Tc


species: Fe O


species: Nb O

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: a b c

Wyckoff_letters: d c


species: Co Pd

crystal_class_orig: tetragonal-dipyramidal


species: Mo O


species: O W

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: Se V

Wyckoff_letters_orig: i i


species: Mg Se


species: Ag Zr

Wyckoff_letters_orig: a h


species: Fe K


crystal_class_orig: tetrahedral

crystal_class: tetrahedral


species: Li V

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Er Tc


species: Cd O

species_pp: Cd O


species: Ni V

crystal_class_orig: hexoctahedral


species: Bi O


species: Pb S

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Li Ni

crystal_class_orig: ditrigonal-scalahedral


species: O Pt

species_pp: O Pt

Wyckoff_letters_orig: h h

Wyckoff_letters_orig: a d g

Wyckoff_letters: h h

Wyckoff_letters: a d g


species: O Zn

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: a a a a a

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: a a a a a


species: O Sc

crystal_class_orig: hexagonal-dipyramidal

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: a h


species: Cu S

sg2:
Pnn2 #34
Pnnm #58
Pnnm #58


species: Eu N

species_pp: Eu N


species: Li O

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: O Zr

crystal_class_orig: tetragonal-trapezoidal


species: Zn Zr


species: Ni Si


species: Ca Tc


species: La Sc

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a i


species: Fe K

Wyckoff_letters_orig: b l

Wyckoff_letters: b h


species: Cr Mg

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cs Pb


species: O Ta

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Li Pb


species: Co Ni

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Mn Ti


species: V Zn


species: Co Cr

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Co Fe

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Co Mo


species: Co V


species: Co W

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: g f

Wyckoff_letters_orig: a d

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: g f

Wyckoff_letters: a d


species: Cr Mn


species: Cu W

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Mn Mo


species: Mn Ni


species: Mo W


species: Ni Ti


species: Co Mn

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Co Zn

species_pp: Co Zn


species: Fe Zn


species: Mo Ti

Wyckoff_letters_orig: b f


species: Ni V


species: Ni Zn


species: V W


species: V Zn

crystal_class: tetragonal-dipyramidal


species: F Pb


species: O Pb

crystal_class_orig: diploidal

Wyckoff_letters_orig: c d

crystal_class: diploidal

Wyckoff_letters: c d


species: Hg Li


species: Hg Mg


species: Hg Te

species_pp: Hg Te

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ca Nb


species: K Nb


species: Mg Rb


Wyckoff_letters_orig: b d

Wyckoff_letters: b c


species: Nb Rb

Wyckoff_letters_orig: d e

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: d e


species: Rb Ta

Wyckoff_letters: b d


species: Li Nb


crystal_class: ditrigonal-scalahedral


species: Cl Nb

Wyckoff_letters_orig: e e g

Wyckoff_letters: e e g


species: Cl Pb

Wyckoff_letters_orig: c c c c

Wyckoff_letters: c c c c


species: Cl Ta

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a a a

Wyckoff_letters: a a a


species: Ce O

species_pp: Ce O

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: O Pm

species_pp: O Pm


species: O Sm

Wyckoff_letters_orig: a d g h


species: Cr Pr


species: Fe Pm

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Dy Gd


species: Cl Mg

Wyckoff_letters_orig: e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e


species: Co Pr

species_pp: Co Pr

crystal_class_orig: dihexagonal-dipyramidal

crystal_class: dihexagonal-dipyramidal


species: Cr Ho


species: Cr Yb


species: Dy V


species: Er Pm


species: Gd V


species: Nd Tb


species: Ag I

species_pp: Ag I

crystal_class_orig: dihexagonal-pyramidal

crystal_class: dihexagonal-pyramidal


species: Cr I

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: Al I

species_pp: Al I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Co I

species_pp: Co I


species: I Pb


species: Cd Rh


species: La V


species: Ir W


species: Hf Mo

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: La Pt

species_pp: La Pt

crystal_class: hexoctahedral


species: Nb Tc


species: Au Zr


species: Hf V


species: Au V

sg:
Pmmm #47
Pmmm #47
P4/mmm #123

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: a l

Wyckoff_letters: a l


species: Cd W


species: Mo Re

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Pd Ti


species: Ag V


species: La Sc

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Os Rh


species: Ta Ti


species: Al O

species_pp: Al O

Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: Ca Ni


species: Ir Tc


species: Tb V


species: Cr Y


species: Hf Rh


species: Cu Ru


species: Co I

Wyckoff_letters_orig: c d d

Wyckoff_letters_orig: d d d d d d

Wyckoff_letters: c d d

Wyckoff_letters: d d d d d d


species: Fe I

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: a a b c e

Wyckoff_letters: a b

Wyckoff_letters: a a b c e


species: I K


species: I Li

Wyckoff_letters_orig: i i i

Wyckoff_letters_orig: i i

Wyckoff_letters: i i i

Wyckoff_letters: i i


species: I Mg


Wyckoff_letters_orig: a e e

Wyckoff_letters: a e e


species: I Ni


species: Be I

crystal_class_orig: orthorhombic-sphenoidal

crystal_class: orthorhombic-sphenoidal


species: Cu I


species: I Zn

species_pp: I Zn


species: Al I


species: Cd La

species_pp: Cd La


species: Cu Tc


species: Ag Nb

crystal_class: orthorhombic-bipyramidal


species: Ir Zn

species_pp: Ir Zn

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: La Sc

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Mg Nd

Wyckoff_letters_orig: f i j

Wyckoff_letters: f i j


species: Ag Hf


species: Ir Zr

crystal_class_orig: tetragonal-dipyramidal


species: Ni Pt


species: Co La

species_pp: Co La


species: Hf Mo


species: Mn Zr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Pd Zr


species: Ag Pd

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ni Re


species: Nb Ta

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Pt V

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Sb Se

species_pp: Sb Se


species: Ta V


species: W Zr

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Mo Nb


species: Mo Ta


species: Os Sc


species: Ir Rh

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cd Sc

sg:
Immm #71
Immm #71
Immm #71


species: Hg Re


species: La V


species: Re Ru


species: Mo Y


species: Ca Co


species: Cd W

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Fe K

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Fe N


species: Ca Ti


species: Cd O

species_pp: Cd O

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a

Wyckoff_letters: a a

Wyckoff_letters: a a a a a


species: Ca F

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Au Sc


species: Li O

Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: c i i

Wyckoff_letters: a i i

Wyckoff_letters: d i i


species: F Ni

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Mo Ti

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: I Ti

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ca V


species: Bi O


species: Cd Pr

species_pp: Cd Pr


species: Hg O

species_pp: Hg O

sg2:
Pbca #61
Pbca #61
Pbca #61


species: Ga Sm

Wyckoff_letters_orig: c l

Wyckoff_letters: c l


species: Nb O

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: O W

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: O Ru

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: I Nb

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


species: Cr F

Wyckoff_letters_orig: a c k

Wyckoff_letters: b f


species: F V


species: I Mn


species: Sb Sc


species: F Zn

species_pp: F Zn


species: Y Zn


species: Ir Nb

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Ag Re

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Li Mn


species: I V


species: Bi O

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: a a b c e

Wyckoff_letters: a b

Wyckoff_letters: a a b c e


species: Se Sn

species_pp: Se Sn

Wyckoff_letters_orig: a a


species: K Mg


species: H S

species_pp: H S

crystal_class_orig: triclinic-pedial

Wyckoff_letters_orig: a a a a a a a a a a a a

Wyckoff_letters_orig: a a a a a a a a

crystal_class: triclinic-pedial

Wyckoff_letters: a a a a a a a a a a a a

Wyckoff_letters: a a a a a a a a


species: Mn W

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: b e


species: Cr O

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: a b c

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: a b c


species: Mn O

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Cd Co

species_pp: Cd Co

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: O Zn

species_pp: O Zn

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a a a a


species: Ag Cd

species_pp: Ag Cd

crystal_class_orig: ditrigonal-scalahedral


species: I Mn


species: O Ti

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Li O

crystal_class_orig: tetrahedral


species: Pb S


species: As Cd

species_pp: As Cd

Wyckoff_letters_orig: c d f

Wyckoff_letters_orig: g g g

Wyckoff_letters: c d f

Wyckoff_letters: g g g


species: F Ti

Wyckoff_letters_orig: i j

crystal_class: monoclinic-prismatic

Wyckoff_letters: i j


species: I V

crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: a a a

crystal_class: trigonal-pyramidal

Wyckoff_letters: a a a

Wyckoff_letters: a a


species: Li Ti

crystal_class: tetrahedral


crystal_class_orig: hexoctahedral


species: Al Li


species: Br Mg


species: O Re

crystal_class: hexagonal-trapezoidal


species: Ca O


species: La O

species_pp: La O

crystal_class: orthorhombic-pyramidal


species: Cd O

Wyckoff_letters_orig: h k

Wyckoff_letters: h k


Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Se Zn

species_pp: Se Zn

Wyckoff_letters_orig: c e j

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: c e j


species: Os Sc


Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c d d

Wyckoff_letters: a d

Wyckoff_letters: c d d


species: Bi Ti


species: Cr F

crystal_class_orig: monoclinic-prismatic


species: Nb Ni


species: Mg O

sg2:
Cm #8
Cm #8
Cm #8

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a a b b

crystal_class: monoclinic-domatic

Wyckoff_letters: a a a b b


species: I Mn

crystal_class: ditrigonal-dipyramidal


species: Au Mn

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: b g


species: Dy O


species: Cr Mg

sg:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: a l

Wyckoff_letters: a l


species: Mn O

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: O V

Wyckoff_letters_orig: d f

Wyckoff_letters: d f


species: In Sm

crystal_class_orig: dihexagonal-dipyramidal


species: F Ti

Wyckoff_letters_orig: a b

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: a b


species: Ir Nb

crystal_class: dihexagonal-dipyramidal


species: O Te

species_pp: O Te

crystal_class: ditetragonal-dipyramidal


species: I Ti


species: Au Hf


species: Cr O

Wyckoff_letters_orig: a c

Wyckoff_letters: c b


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


crystal_class_orig: diploidal

crystal_class: hexoctahedral


species: Bi Sb

crystal_class_orig: ditrigonal-pyramidal

crystal_class: ditrigonal-pyramidal


crystal_class_orig: orthorhombic-pyramidal


species: Gd Pt

species_pp: Gd Pt


species: Cu Li

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Nb Si

Wyckoff_letters_orig: a c c

Wyckoff_letters_orig: c h

Wyckoff_letters: a c c

Wyckoff_letters: c h


species: Cu W

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


Wyckoff_letters_orig: c c

crystal_class: orthorhombic-bipyramidal


species: Li Tc


species: Fe Pd

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Li Zn


species: O Re


species: Ge O


species: Nb O

sg:
Cm #8
Cm #8
Cm #8

Wyckoff_letters_orig: a a a a a a a a

Wyckoff_letters: a a a a a a a a


species: Mn O

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c

Wyckoff_letters: c c c


species: V W

Wyckoff_letters_orig: b d

Wyckoff_letters: b c


species: H V

Wyckoff_letters_orig: c c c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: c c c c


species: Cu O

Wyckoff_letters_orig: b c


species: Os P

Wyckoff_letters_orig: e e


species: Cu F


species: Ni O

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Os Pt

Wyckoff_letters_orig: c d d

Wyckoff_letters_orig: a d

Wyckoff_letters: c d d

Wyckoff_letters: a d


species: Cr Zn


species: F Fe


species: C Ir

species_pp: C Ir

sg:
Cmce #64
Cmce #64
Cmce #64

sg2:
Cmce #64
Cmce #64
Cmce #64

Wyckoff_letters_orig: g g

Wyckoff_letters_orig: d f

Wyckoff_letters: g g

Wyckoff_letters: d f


species: K O


species: Hf Nb

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Fe O

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: K Li

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: O Sr


species: Li Tc


Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: O W

Wyckoff_letters_orig: i i i i

Wyckoff_letters_orig: i i

Wyckoff_letters: i i i i

Wyckoff_letters: i i


species: Ca O


species: N Zr


species: Co O

species_pp: Co O


species: Cu K


species: O Pb


species: Cr F

Wyckoff_letters_orig: c f g h

Wyckoff_letters: c f g h


species: O Os


species: Cu Re

Wyckoff_letters_orig: c c


species: Pt Tc


species: Co Zr


Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Ge S

Wyckoff_letters: c c


species: Ca Fe

crystal_class: diploidal


species: F V

Wyckoff_letters_orig: a i i i j j

Wyckoff_letters_orig: c i

Wyckoff_letters: a i i i j j

Wyckoff_letters: c i


species: Co Mg


species: Ca Cu


species: Se Sn

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: O Zn

Wyckoff_letters_orig: a a b b b

Wyckoff_letters: a a b b b


species: K O

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Au Te

species_pp: Au Te

aflow_prototype_params_list_orig: a b/a c/a beta x2 z2


species: Li V


species: I Mg

crystal_class_orig: triclinic-pinacoidal

crystal_class: triclinic-pinacoidal

aflow_prototype_params_list_orig: a b/a c/a alpha beta gamma x2 y2 z2

aflow_prototype_params_list_relax: a b/a c/a alpha beta gamma x2 y2 z2


species: Cd F

species_pp: Cd F

crystal_class: monoclinic-prismatic


species: Ca Ni


species: I Tc


Wyckoff_letters_orig: g f

Wyckoff_letters_orig: a d

Wyckoff_letters: g f

Wyckoff_letters: a d


species: Mn O

Wyckoff_letters_orig: c a e

Wyckoff_letters_orig: i h

Wyckoff_letters: d a


species: Co Li


species: Cr Mo


species: Fe Mg

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Mg O

Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: c i i

Wyckoff_letters: a i i

Wyckoff_letters: d i i


species: I Ta

sg:
Pbam #55
Pbam #55
Pbam #55

sg2:
Pbam #55
Pbam #55
Pbam #55

Wyckoff_letters_orig: g i i

Wyckoff_letters: g i i


species: Co Cu

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Co Mo

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Co Ni


species: Cr Cu


species: Co V


species: Cr W

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: c c c

Wyckoff_letters: a h

Wyckoff_letters: c c c


species: Cu Ti


species: Fe Mo


species: Mn W

Wyckoff_letters_orig: d e

Wyckoff_letters: d e

aflow_prototype_params_list_orig: a c/a z3


species: Mo V


species: Ti V

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Ti W

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Co Fe

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Co Ti


species: Co Zn

species_pp: Co Zn


species: Cr Mo


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Fe Ni

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Mn Ti

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Ni W

Wyckoff_letters_orig: b f

Wyckoff_letters: b f

aflow_prototype_params_list_orig: a b/a c/a


species: Ti Zn


species: F Ta


species: Hg K


species: Hg Se

species_pp: Hg Se


species: Hg Ho


Wyckoff_letters: c d e


species: Cs Li


species: Cs Mg


species: K Ta


species: Li Nb

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Mg Rb

aflow_prototype_params_list_orig: a c/a x4


species: Nb Rb

aflow_prototype_params_list_orig: a c/a x2


Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Er Pm


species: Cl Mg

Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: F Rb


species: Pr Zn

species_pp: Pr Zn

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Cu Er


species: Ce Cu


species: Eu Zn

species_pp: Eu Zn


species: Ho Tb


species: Ho Ti


species: O Sm

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: f f f f f f f f

Wyckoff_letters_orig: a b c c c d e f f f

crystal_class: rhombohedral

Wyckoff_letters: f f f f f f f f

Wyckoff_letters: a b c c c d e f f f


species: Hg I

species_pp: Hg I


species: I Pb


species: I Sn

species_pp: I Sn

Wyckoff_letters_orig: i i i

Wyckoff_letters_orig: a i

Wyckoff_letters: i i i

Wyckoff_letters: a i


species: Cd Pd


species: Cr Tb


species: Cu Pt


species: Sc Zn

crystal_class_orig: orthorhombic-bipyramidal


species: Cd Ni

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Au Tc


species: Fe Rh


species: Ni Zr


species: Pt Ta

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Y Zn


species: Y Zr


species: Hg Pt

species_pp: Hg Pt

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Hg Ti


species: Ni Os


species: Ag Sc


species: Mo Sc

Wyckoff_letters: g h


species: Os Pd


species: Ag Re

crystal_class_orig: tetragonal-dipyramidal


species: Fe Pd


species: Fe Sc


species: O Zr


species: Tc V


species: Ag Cd

species_pp: Ag Cd

Wyckoff_letters: a d


species: Fe Re

crystal_class: tetrahedral


species: Au Ta


species: Cd Zn

species_pp: Cd Zn

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Mo Ta


species: Ru W


species: Ca I

Wyckoff_letters_orig: j j

Wyckoff_letters: j j


species: Cr I


species: Fe I


Wyckoff_letters_orig: f f

Wyckoff_letters_orig: a e

Wyckoff_letters: f f

Wyckoff_letters: a e


species: I Ni

Wyckoff_letters_orig: i i i i i i i i i i i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: e e e


species: Be I

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b


species: I In

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e


species: I Sn

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Ba I

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Hf Ru

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Ga I

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: Mo Rh


species: Zn Zr

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Au Os


species: Cu Rh


crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: j l l m

crystal_class: hexagonal-trapezoidal

Wyckoff_letters: j l l m


species: O Pb

Wyckoff_letters_orig: m m m n n n

Wyckoff_letters_orig: b c m n

Wyckoff_site_symmetries_orig: m m m m m m

Wyckoff_letters: m m m n n n

Wyckoff_letters: b c m n

Wyckoff_site_symmetries: m m m m m m


species: Pd Re


species: Ag La

species_pp: Ag La

crystal_class_orig: tetrahedral


species: Au Hg

species_pp: Au Hg

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Co Pr

species_pp: Co Pr


species: Tc Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Pd Te


species: Mo Ru


species: Cu La

crystal_class_orig: hexoctahedral


species: Cu Ru


species: Hg Mn


species: Ir Mn


species: Re Sc


species: Ir Zn

species_pp: Ir Zn

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Hf Ta

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: O Si

species_pp: O Si

crystal_class_orig: triclinic-pedial

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters_orig: a a a


species: Hf Mo

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a i

Wyckoff_letters: a f


crystal_class_orig: ditrigonal-dipyramidal


species: Hf V

crystal_class_orig: ditetragonal-dipyramidal


species: Hf Zr


species: Hf Nb

crystal_class_orig: dihexagonal-dipyramidal


species: Ni Zr


species: Ti Zr

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: La Zr


Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Mn O

Wyckoff_letters_orig: e e e e

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e e e e e


species: Au Pt

species_pp: Au Pt


species: Cd Pt

species_pp: Cd Pt


species: Ir La

species_pp: Ir La


species: Cu Tc


species: La Sc

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cd Nb


species: Pt Re

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: a h

Wyckoff_letters: b e j


species: Hg Pd


species: H V


species: Pd W

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: O W

sg:
Pbcm #57
Cmme #67
Cmme #67

sg2:
Pnma #62
Cmme #67
Cmme #67

Wyckoff_letters_orig: c c

aflow_prototype_params_list_relax: a b/a c/a z2


species: Cd Fe


species: Co O

species_pp: Co O

Wyckoff_letters_orig: a g

Wyckoff_letters_orig: g g

Wyckoff_letters: a g

Wyckoff_letters: g g


species: F V


species: I Tc

Wyckoff_letters_orig: a c f

Wyckoff_letters: a c f


species: O Zn

species_pp: O Zn

sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e e

Wyckoff_letters: a e e


species: Nb O

sg:
Pc #7
Pnma #62
Pnma #62

sg2:
Pc #7
Pnma #62
Pnma #62

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters: d c


species: As Ta


species: Ir Pt

species_pp: Ir Pt


species: Ta Y

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: F Ta

crystal_class_orig: trigonal-trapezoidal

Wyckoff_letters_orig: c c c

crystal_class: trigonal-trapezoidal

Wyckoff_letters: c c c

Wyckoff_letters: a a


species: K Li

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ca O


species: O Sr

Wyckoff_letters_orig: j l l m

Wyckoff_letters: j l l m


species: Hf Sc


species: Cd Cu

crystal_class: tetragonal-dipyramidal


species: Ca Tc

Wyckoff_letters_orig: a f


species: Se Zr

crystal_class: ditrigonal-scalahedral


species: C Li

Wyckoff_letters_orig: c c c c

Wyckoff_letters: c c c c


species: Ni Sc


species: Li Mg

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: O V


species: Cd O

species_pp: Cd O

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


species: Cu K

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Co Nb


species: Ti Zr

crystal_class: dihexagonal-dipyramidal


species: I Tc

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: e e e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: e e e


species: I Mn


species: Bi O

sg:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: O Sc

crystal_class_orig: tetragonal-trapezoidal

crystal_class: tetragonal-trapezoidal


species: Cr Fe

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: O Sr

Wyckoff_letters_orig: a b l

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: a b h


species: Ag Bi

Wyckoff_letters_orig: a g h

Wyckoff_letters_orig: b h

Wyckoff_letters: a g h

Wyckoff_letters: b h


species: I V


species: Fe O

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b b

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: a e e


species: Gd O

species_pp: Gd O

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cd Pt

Wyckoff_letters_orig: g f

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: g f


species: Ru Y

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Tc Y

Wyckoff_letters: c e


species: Cr Mg


species: Hg Zr


species: Dy Pt

crystal_class: hexoctahedral


species: O Si

sg:
Pcca #54
Pcca #54
Pcca #54

sg2:
Pcca #54
Pcca #54
Pcca #54

Wyckoff_letters_orig: a b c d

Wyckoff_letters: a b c d


species: Ti Y

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: O W

Wyckoff_letters_orig: e f k

Wyckoff_letters: e f k


species: Cu Li


species: Fe W


species: Cd W


species: Nd Ni

sg:
Cmcm #63
Cmcm #63
Cmcm #63


species: O Pd


species: Nb Ta


species: Cl V

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i i i


species: I Mn


species: Co F

species_pp: Co F

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: f f f

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e

Wyckoff_letters: f f f


species: Ti Zr


species: O Pr

species_pp: O Pr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cu Ir


species: Au Ni


species: Hg Ta

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: C K


species: O Ti

Wyckoff_letters_orig: a a c c d

Wyckoff_letters_orig: a a c d d

Wyckoff_letters: a a c c d

Wyckoff_letters: a a c d d


species: Hf Os


species: Fe Zn


species: O Ta

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Bi Ti

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ba In

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: As In


species: Pb Te


species: O Pb

sg2:
Cc #9
Cm #8
Cm #8

crystal_class: monoclinic-domatic


species: Cd O

crystal_class_orig: hexagonal-dipyramidal

crystal_class: hexagonal-dipyramidal


species: N Y


species: Li Ti

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Bi Cs


species: Au Cd

species_pp: Au Cd

sg2:
Pnma #62
Pnma #62
Pnma #62


species: Co O


species: O Rh

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a

Wyckoff_letters: c a


species: Cd W

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Li O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


species: Li Mg

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: a e

crystal_class: tetrahedral

Wyckoff_letters: a e


species: Os P

Wyckoff_letters_orig: a i

Wyckoff_letters_orig: i i i i i i

Wyckoff_letters: a i

Wyckoff_letters: i i i i i i


species: He N

species_pp: He N


species: Pd Zr

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Mg O

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60


species: Cu Li

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: g h

Wyckoff_letters: a c

Wyckoff_letters: g h


species: Cr F


species: O Ti


species: Gd P

species_pp: Gd P

crystal_class_orig: hexoctahedral


species: O Zr


species: Fe Li


Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: Os Y

Wyckoff_letters_orig: f g h

Wyckoff_letters: f g h


Wyckoff_letters_orig: a b e

Wyckoff_letters_orig: e e e

Wyckoff_letters: d c


species: Li V


species: N Pd

crystal_class_orig: diploidal

crystal_class: diploidal


species: Ba S


species: Cr Hf


species: I Nb

Wyckoff_letters_orig: i i i i i

Wyckoff_letters: i i i i i


species: B Mn

crystal_class_orig: monoclinic-prismatic


species: Pb Se


species: Cs F

Wyckoff_letters_orig: e e


species: Mo Y


species: O Ta

Wyckoff_letters: e e e

Wyckoff_letters: e e


species: Ca Tc


crystal_class_orig: dihexagonal-pyramidal


species: Mo O

sg:
Pnma #62
Pbcm #57
Pbcm #57

sg2:
Pnma #62
Pbcm #57
Pbcm #57

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: a b c c c c

Wyckoff_letters: a d d


species: O Ru

Wyckoff_letters: c c


species: Ca Ti


species: Li Mn


species: B W


species: F V

Wyckoff_letters_orig: a b

Wyckoff_letters: b c


species: Li O


species: Cr Li


species: O Zr


species: Co O


Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Mg Se

Wyckoff_letters_orig: a a


species: In Rb

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: O Sr

sg:
Pmmn #59
Pmmn #59
Immm #71

Wyckoff_letters_orig: a e e

Wyckoff_letters: a e e


species: Ca Zn


species: I Tc

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Fe O


species: O V


species: Os Ta


species: Pd Rh


species: O Ti

Wyckoff_letters_orig: c c c

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: c c c


species: F Sn

species_pp: F Sn


species: Eu Sb

species_pp: Eu Sb

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: O Sn

species_pp: O Sn


species: Ir W


species: I Ti

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: I Nb

crystal_class_orig: hexagonal-pyramidal

crystal_class: hexagonal-trapezoidal


species: C Mn

Wyckoff_letters_orig: a c f h

Wyckoff_letters: a c f h


species: Mn Ta


species: Mo Re

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: Ir Nb

sg:
Cmmm #65
Cmmm #65
Cmmm #65

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: F Fe


sg:
Pm #6
Pm #6
Pm #6

sg2:
Pm #6
Pm #6
Pm #6

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a a a a a a a a

Wyckoff_letters_orig: a a a b b b b b b

Wyckoff_letters: a a a a a a a a a

Wyckoff_letters: a a a b b b b b b


species: Er O

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


species: S Sn

species_pp: S Sn

crystal_class_orig: trigonal-trapezoidal


species: Cu Mg

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ru Tc


species: Li Mn

sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: O Ta

sg:
Pnma #62
Cmcm #63
Cmmm #65

sg2:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters_orig: c d

Wyckoff_letters: c f


species: Co Fe


species: Cr Mn

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Co Cr


species: Co Cu


species: Co Ni

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Co W


species: Co Zn

species_pp: Co Zn


species: Cr Ni

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cu Fe


species: Cu Mn

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Cu Mo


species: Mn Mo


species: Mn Ti


species: Mn Zn

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Mo Ti

Wyckoff_letters: c e d


species: Mo V


species: V Zn

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: W Zn


species: Co Mo


species: Co Ti


Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cr Cu


species: Cr Mn


crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Cu Ti


species: Cu V

sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51

crystal_class_orig: orthorhombic-bipyramidal


species: Fe Mn


species: Fe Ni

Wyckoff_letters_orig: c f


species: Fe V


species: Fe W


species: Fe Zn


species: Mn Mo

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Ni V


species: Cl Pb


species: Hg Mg

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Hg In

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Hg K

sg:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Hg Li


Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Hg Rb

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Hg S

species_pp: Hg S

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: c c c

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: a h

Wyckoff_letters: c c c


species: Hg Se

species_pp: Hg Se


species: Hg Yb

species_pp: Hg Yb


species: Ca Cs


species: Cs K


species: Cs Mg

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Mg Ta

Wyckoff_letters: c f


species: Pb Ta


species: Cs Li

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: F Nb

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: Ce O

species_pp: Ce O

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: d e f

Wyckoff_letters: d e


species: Dy Pr

crystal_class: dihexagonal-dipyramidal


species: Ho Ni

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: Yb Zn

species_pp: Yb Zn


species: Pr Ti


species: Cr Tb

crystal_class_orig: ditrigonal-scalahedral


species: Co Fe


species: Cs F


species: Cr Eu


species: Mo Ni

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a b d

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: a b d


species: Ce Er


species: Ce Mn


species: Ce Ni


species: Ce Sm


species: Cr Dy


species: Dy V


species: Eu Ho


species: Ni Tb


species: Pr V

Wyckoff_letters_orig: d e


species: Al I

species_pp: Al I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: I In


species: Cs I

crystal_class_orig: hexoctahedral


species: Ge I

crystal_class_orig: diploidal

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Ag Nb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Au Cd


species: Au Re


species: Au Tc

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: La Nb


species: Nb Os


species: V Zr


species: Ir V


species: Ta Y

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Au Hg

species_pp: Au Hg


species: Cr Zr


species: La W


species: Mn Nb


species: Au Ir

species_pp: Au Ir


species: Dy Er


species: Fe Rh


species: Mn Sc


species: Nb Tc


species: Os W


species: Ir Rh


species: Ni Pt

sg2:
Pnnm #58
Immm #71
Immm #71


species: Os V

crystal_class_orig: tetrahedral


species: Ce Co

species_pp: Ce Co


species: Co Re


species: Ba Br


species: Cr Ru


species: V Zr

sg:
Immm #71
Immm #71
Immm #71

sg2:
Immm #71
Immm #71
Immm #71


species: Ca I


species: Cr I

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


species: Fe I

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


Wyckoff_letters_orig: c b e

Wyckoff_letters_orig: n n

Wyckoff_letters: d a


crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: c f


species: I K


species: I Mg

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a b c

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: b a c


species: I Ni

sg:
Pnma #62
Cmce #64
Cmce #64

sg2:
Pnma #62
Cmce #64
Cmce #64

Wyckoff_letters_orig: c c


crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: a h


species: Ag I

species_pp: Ag I

crystal_class: tetragonal-scalenoidal


species: Cd I

species_pp: Cd I

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: b b a a a a

Wyckoff_letters_orig: c c c c c c b b b b a a

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: b b a a a a

Wyckoff_letters: c c c c c c b b b b a a


Wyckoff_letters_orig: a c

Wyckoff_letters_orig: c c c

Wyckoff_letters: a c

Wyckoff_letters: c c c


species: I In

crystal_class_orig: triclinic-pinacoidal


Wyckoff_letters_orig: a a a

Wyckoff_letters: a a a


species: I Sb

species_pp: I Sb

Wyckoff_letters_orig: g i i

Wyckoff_site_symmetries_orig: 2 m m

Wyckoff_letters: g i i

Wyckoff_site_symmetries: 2 m m


species: I Pb

Wyckoff_letters_orig: c c c c

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c c c c

Wyckoff_letters: c c


species: Cr Nb

crystal_class: hexoctahedral


species: Fe Ta

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu I

crystal_class_orig: tetragonal-trapezoidal

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: b b b

crystal_class: tetragonal-trapezoidal

Wyckoff_letters: a b

Wyckoff_letters: b b b


crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a

crystal_class: monoclinic-prismatic


species: Ga I


species: I Sr


species: Mn Ru

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Ta Zr

Wyckoff_letters_orig: a h


species: Cd Zn

species_pp: Cd Zn

crystal_class_orig: orthorhombic-bipyramidal


species: Y Zr


species: Ag W


species: Fe Tc


species: Ir Mn


species: Au Ir

crystal_class_orig: dihexagonal-pyramidal

crystal_class: dihexagonal-pyramidal


species: Ag Re

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Fe Zr

Wyckoff_letters_orig: a e

crystal_class: tetrahedral

Wyckoff_letters: a e


species: Hf Zr

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Ag Cr

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Au Ca


species: Pd Ru


species: Ag Ni

sg2:
Pmmn #59
Pmmn #59
P4/nmm #129


species: Hf Hg

Wyckoff_letters: a h


species: Ta V


species: Cu Se

crystal_class_orig: orthorhombic-pyramidal


species: Hf W


species: Ti Zr


species: Ag Y


species: Ta Zn


species: Ag Au

species_pp: Ag Au


species: Co Ta

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Nb Se

crystal_class_orig: trigonal-trapezoidal


species: Fe Os


species: Sn Sr

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Gd S

species_pp: Gd S


species: Os Ru


species: O Ru

Wyckoff_letters_orig: c c


species: Cr Ru


species: O Ti

crystal_class_orig: triclinic-pedial

Wyckoff_letters_orig: a a a a a a a a a a a a a a a a

Wyckoff_letters_orig: a a a a a a a a

crystal_class: triclinic-pedial

Wyckoff_letters: a a a a a a a a a a a a a a a a

Wyckoff_letters: a a a a a a a a


species: Br Li


species: Ca O

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: f g i

Wyckoff_letters: f g i


species: O Pt

species_pp: O Pt


species: Fe Sn

Wyckoff_letters_orig: a d


species: Ca F

Wyckoff_letters_orig: a i

Wyckoff_letters_orig: i i i

Wyckoff_letters: a i

Wyckoff_letters: i i i


species: Mn Nb


species: F V

sg:
Ama2 #40
Cccm #66
Cccm #66

sg2:
Ama2 #40
Cccm #66
Cccm #66

Wyckoff_letters_orig: b c

Wyckoff_letters: c g


species: Cu O

sg:
Fmmm #69
Fmmm #69
Fmmm #69

sg2:
Fmmm #69
Fmmm #69
Fmmm #69


species: Co K

sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Fe O


species: Cu I

crystal_class: orthorhombic-pyramidal


species: K Mg


species: Ba S

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: c c c

Wyckoff_letters: a b

Wyckoff_letters: c c c


species: Ca Li


species: F Rb

Wyckoff_letters_orig: b b c a a a

Wyckoff_letters: b b c a a a


species: Eu I

species_pp: Eu I

Wyckoff_letters: c c


species: Ca Mn

crystal_class_orig: hexoctahedral


species: Cr Re


species: N V


species: O V

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a c d

Wyckoff_letters: a c d


species: F Fe

crystal_class_orig: monoclinic-prismatic


species: Fe I


species: I Mn


species: Cr Ti


species: Hg Ru


species: Ag Y

Wyckoff_letters: a d


species: F Nb

Wyckoff_letters_orig: d e


species: Mo Pt

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: I Tc


species: O Ta

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: f f f f

Wyckoff_letters_orig: f f


species: Ca O

Wyckoff_letters_orig: a a


species: Mg O


species: Cs Xe

crystal_class_orig: ditetragonal-dipyramidal


species: Pd Pt

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h

Wyckoff_letters: a c


species: K Li


species: Fe La

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Li Si

Wyckoff_letters_orig: h h

Wyckoff_letters: h h


species: Nb O

crystal_class_orig: rhombohedral

crystal_class: rhombohedral


species: O Sr

crystal_class: tetragonal-dipyramidal


sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: b l

Wyckoff_letters: b l

aflow_prototype_params_list_orig: a b/a c/a x3