species: S Si

species_pp: S Si

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e e


species: Ta Ti

Egap_DOS_type: metal

Bravais_lattice_orig: CUB

lattice_variation_orig: CUB

lattice_system_orig: cubic

Bravais_lattice_relax: CUB

lattice_variation_relax: CUB

lattice_system_relax: cubic

crystal_family_orig: cubic

crystal_system_orig: cubic

crystal_class_orig: hexoctahedral

point_group_type_orig: centrosymmetric

Bravais_lattice_lattice_type_orig: CUB

Bravais_lattice_lattice_variation_type_orig: CUB

Bravais_lattice_lattice_system_orig: cubic

Bravais_superlattice_lattice_type_orig: CUB

Bravais_superlattice_lattice_variation_type_orig: CUB

Bravais_superlattice_lattice_system_orig: cubic

reciprocal_lattice_type_orig: CUB

reciprocal_lattice_variation_type_orig: CUB

crystal_family: cubic

crystal_system: cubic

crystal_class: hexoctahedral

point_group_type: centrosymmetric

Bravais_lattice_lattice_type: CUB

Bravais_lattice_lattice_variation_type: CUB

Bravais_lattice_lattice_system: cubic

Bravais_superlattice_lattice_type: CUB

Bravais_superlattice_lattice_variation_type: CUB

Bravais_superlattice_lattice_system: cubic

reciprocal_lattice_type: CUB

reciprocal_lattice_variation_type: CUB


species: Fe La

Bravais_lattice_orig: BCC

lattice_variation_orig: BCC

Bravais_lattice_relax: BCC

lattice_variation_relax: BCC

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

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


species: Hf Mn

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

Bravais_lattice_lattice_type_orig: BCT

Bravais_lattice_lattice_system_orig: tetragonal

Bravais_superlattice_lattice_type_orig: FCC

Bravais_superlattice_lattice_variation_type_orig: FCC

reciprocal_lattice_type_orig: BCT

crystal_family: tetragonal

crystal_system: tetragonal

crystal_class: ditetragonal-dipyramidal

Bravais_lattice_lattice_type: BCT

Bravais_lattice_lattice_system: tetragonal

Bravais_superlattice_lattice_type: BCT

Bravais_superlattice_lattice_system: tetragonal

reciprocal_lattice_type: BCT

aflow_prototype_params_list_orig: a c/a z2

aflow_prototype_params_list_relax: a c/a z2


species: Ca N

Egap_DOS_type: half-metal

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: dihexagonal-dipyramidal

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: dihexagonal-dipyramidal

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

aflow_prototype_params_list_relax: a c/a


species: Nb Zr

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Mo Zr

Bravais_lattice_orig: ORC

lattice_variation_orig: ORC

lattice_system_orig: orthorhombic

crystal_family_orig: orthorhombic

crystal_system_orig: orthorhombic

crystal_class_orig: orthorhombic-bipyramidal

point_group_Hermann_Mauguin_orig: mmm

Bravais_lattice_lattice_type_orig: ORC

Bravais_lattice_lattice_variation_type_orig: ORC

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: TET

reciprocal_lattice_variation_type_orig: TET

Bravais_lattice_lattice_type: TET

Bravais_lattice_lattice_variation_type: TET

reciprocal_lattice_type: TET

reciprocal_lattice_variation_type: TET


species: Tc W

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58

Bravais_lattice_relax: ORC

lattice_variation_relax: ORC

lattice_system_relax: orthorhombic

Bravais_superlattice_lattice_type_orig: ORC

Bravais_superlattice_lattice_variation_type_orig: ORC

reciprocal_lattice_type_orig: ORC

reciprocal_lattice_variation_type_orig: ORC

crystal_family: orthorhombic

crystal_system: orthorhombic

crystal_class: orthorhombic-bipyramidal

point_group_Hermann_Mauguin: mmm

Bravais_lattice_lattice_type: ORC

Bravais_lattice_lattice_variation_type: ORC

Bravais_lattice_lattice_system: orthorhombic

Bravais_superlattice_lattice_type: ORC

Bravais_superlattice_lattice_variation_type: ORC

Bravais_superlattice_lattice_system: orthorhombic

reciprocal_lattice_type: ORC

reciprocal_lattice_variation_type: ORC


species: La Sc

crystal_class_orig: tetrahedral

point_group_structure_orig: symmetric

crystal_class: tetrahedral

point_group_structure: symmetric


species: Nb Pd

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Bravais_lattice_orig: ORCC

lattice_variation_orig: ORCC

Bravais_lattice_relax: ORCC

lattice_variation_relax: ORCC

Bravais_lattice_lattice_type_orig: ORCC

Bravais_lattice_lattice_variation_type_orig: ORCC

reciprocal_lattice_type_orig: ORCC

reciprocal_lattice_variation_type_orig: ORCC

Wyckoff_letters_orig: c c

Bravais_lattice_lattice_type: ORCC

Bravais_lattice_lattice_variation_type: ORCC

Bravais_superlattice_lattice_type: ORCC

Bravais_superlattice_lattice_variation_type: ORCC

reciprocal_lattice_type: ORCC

reciprocal_lattice_variation_type: ORCC

Wyckoff_letters: c c


species: W Y


species: Co Nb

Bravais_superlattice_lattice_type_orig: BCT

Bravais_superlattice_lattice_system_orig: tetragonal

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Mn Zr

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

sg2:
Pmmn #59
Pmmn #59
Pmmn #59


species: Cd W

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: g h

Wyckoff_letters: a c

Wyckoff_letters: g h

aflow_prototype_params_list_orig: a c/a x4

aflow_prototype_params_list_relax: a c/a x4


species: Co Hf

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: O Ti

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Mo Ta


species: Co I

species_pp: Co 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: i m

Wyckoff_letters_orig: m m o

Wyckoff_site_symmetries_orig: m m 1

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: i m

Wyckoff_letters: m m o

Wyckoff_site_symmetries: m m 1


species: Cr I

crystal_class_orig: hexagonal-pyramidal

point_group_structure_orig: cyclic

crystal_class: hexagonal-trapezoidal

point_group_type: enantiomorphic

point_group_structure: dihedral

aflow_prototype_params_list_relax: a c/a x2


sg:
Pbam #55
Pbam #55
Pbam #55

sg2:
Pbam #55
Pbam #55
Pbam #55

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: h g

Wyckoff_letters: a h

Wyckoff_letters: h g


sg:
Pnma #62
Pnma #62
Cmcm #63

sg2:
Pnma #62
Pnma #62
Cmcm #63


species: Fe I

sg2:
Pnma #62
Pnma #62
Pnma #62


Bravais_lattice_orig: RHL

lattice_system_orig: rhombohedral

Bravais_lattice_relax: FCC

lattice_variation_relax: FCC

crystal_system_orig: trigonal

crystal_class_orig: ditrigonal-pyramidal

point_group_type_orig: polar

point_group_structure_orig: dihedral

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

Bravais_lattice_lattice_type: FCC

Bravais_lattice_lattice_variation_type: FCC

Bravais_superlattice_lattice_type: FCC

Bravais_superlattice_lattice_variation_type: FCC

reciprocal_lattice_type: BCC

reciprocal_lattice_variation_type: BCC


species: I K

Egap_DOS_type: insulator

Bravais_lattice_orig: MCLC

Bravais_lattice_relax: MCLC

Bravais_lattice_lattice_type_orig: MCLC

Bravais_superlattice_lattice_type_orig: MCLC

reciprocal_lattice_type_orig: MCLC

Wyckoff_letters_orig: e f f

Wyckoff_letters_orig: a f

Bravais_lattice_lattice_type: MCLC

Bravais_superlattice_lattice_type: MCLC

Wyckoff_letters: a i i

Wyckoff_letters: c i

Wyckoff_site_symmetries: 2/m m m


crystal_class_orig: orthorhombic-sphenoidal

point_group_type_orig: enantiomorphic

Wyckoff_letters_orig: a c f l

Wyckoff_letters_orig: b e

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a c f l

Wyckoff_letters: b e


species: I Li

aflow_prototype_params_list_orig: a c/a z3

aflow_prototype_params_list_relax: a c/a z3


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

Bravais_superlattice_lattice_type: TET

Bravais_superlattice_lattice_variation_type: TET


species: I Ni

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: c c d e

crystal_class: orthorhombic-pyramidal

point_group_type: polar

Wyckoff_letters: c c d e


crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b


species: Be I

sg:
Pnma #62
Pnma #62
Pnma #62


species: Ag I

species_pp: Ag I


species: I Sb

species_pp: I Sb

Wyckoff_letters_orig: f j

Wyckoff_letters: f j


Wyckoff_letters_orig: g i i

Wyckoff_letters: g i i


species: Hg I

species_pp: Hg I

reciprocal_lattice_type_orig: ORCF

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f f f

reciprocal_lattice_type: ORCF

Wyckoff_letters: e f

Wyckoff_letters: f f f


species: I Pb

Bravais_lattice_orig: ORCI

lattice_variation_orig: ORCI

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

aflow_prototype_params_list_orig: a b/a c/a x2


species: Fe Hf


species: Sc Ta


species: Cu I

Wyckoff_letters_orig: b a

crystal_system: trigonal

crystal_class: ditrigonal-scalahedral


species: Al I

species_pp: Al I

aflow_prototype_params_list_orig: a c/a x2


Bravais_lattice_relax: RHL

lattice_system_relax: rhombohedral

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal

Bravais_lattice_lattice_type: RHL

Bravais_lattice_lattice_system: rhombohedral

Bravais_superlattice_lattice_type: RHL

Bravais_superlattice_lattice_system: rhombohedral

reciprocal_lattice_type: RHL

aflow_prototype_params_list_orig: a c/a y2

aflow_prototype_params_list_relax: a c/a y2


species: Cr La

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Fe Zr


species: Ta Tc

Bravais_lattice_orig: FCC

lattice_variation_orig: FCC

Bravais_lattice_lattice_type_orig: FCC

Bravais_lattice_lattice_variation_type_orig: FCC

reciprocal_lattice_type_orig: BCC

reciprocal_lattice_variation_type_orig: BCC


species: Cd Zr

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cd Zn

species_pp: Cd Zn


species: La Mo

crystal_class_orig: ditrigonal-scalahedral


species: Pt Ta

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: Hg Ta


species: Ag Hg

species_pp: Ag Hg


species: Hf Zr

Wyckoff_letters_orig: a h


species: Mn Zr

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Ni Y


species: Ta Ti

Wyckoff_letters: a h


species: Nb W

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Nb Zr


species: Ta W

aflow_prototype_params_list_orig: a c/a x3

aflow_prototype_params_list_relax: a c/a x3


species: Ti Zr

sg:
Immm #71
Immm #71
Immm #71

sg2:
Immm #71
Immm #71
Immm #71

Bravais_lattice_relax: ORCI

lattice_variation_relax: ORCI

Bravais_lattice_lattice_type: ORCI

Bravais_lattice_lattice_variation_type: ORCI

Bravais_superlattice_lattice_type: ORCI

Bravais_superlattice_lattice_variation_type: ORCI

aflow_prototype_params_list_relax: a b/a c/a x2


species: V Zr


species: Ag Se

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: c e j

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: c e j


species: Hf Nb

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Mo Nb

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Ta V


species: Au Pd


species: Cr Hf

Wyckoff_letters_orig: a e


species: Co Ta


species: Cl Ta

Wyckoff_letters_orig: f g

Wyckoff_letters: f g


species: Co Zr

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Re Sc


species: Ir Mn

Wyckoff_letters_orig: c d


species: Fe W


species: Sc V


species: Ni Ru

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Cr F


species: Ca Zn


species: B Fe

crystal_class_orig: hexagonal-trapezoidal


species: Cu Li


species: O Sr

sg:
Fmmm #69
Fmmm #69
I4/mmm #139

sg2:
Fmmm #69
Fmmm #69
Fmmm #69

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

Bravais_lattice_lattice_type: ORCF

Bravais_superlattice_lattice_type: ORCF

reciprocal_lattice_type: ORCI

reciprocal_lattice_variation_type: ORCI


species: Re Tc


species: Hg W


species: Ag Bi


species: Ge O

Wyckoff_letters_orig: e e


species: Sc Y


species: Bi Ti


Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: i i

Wyckoff_site_symmetries_orig: 2/m m m

Wyckoff_site_symmetries_orig: m m

reciprocal_lattice_type: MCLC

Wyckoff_letters: a i i

Wyckoff_letters: i i

Wyckoff_site_symmetries: m m


species: Ca Cu


species: Ni O


species: Ca Ti


species: Nb S


species: Li Ti


species: Li V

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Cr K


species: C W


species: F Sn

species_pp: F Sn


Wyckoff_letters_orig: a h


species: C Cr

Wyckoff_letters_orig: c c d

Wyckoff_letters_orig: b c c c c c d d

Wyckoff_letters: c c d

Wyckoff_letters: b c c c c c d d


species: O Ti

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: La Zn

species_pp: La Zn


species: O Re

Wyckoff_letters_orig: i i i i

Wyckoff_site_symmetries_orig: m m m m

Wyckoff_letters: i i i i

Wyckoff_site_symmetries: m m m m


species: O Zr

crystal_class_orig: tetragonal-trapezoidal

crystal_class: tetragonal-trapezoidal


species: I V


species: Co O

species_pp: Co O


species: Mo W


species: C Os

Wyckoff_letters_orig: m m m m

Wyckoff_letters_orig: m m

Wyckoff_letters: m m m m

Wyckoff_letters: m m


species: Cr Zn

crystal_class_orig: hexoctahedral


species: Er Pb

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Ag Os


species: Pb S

Wyckoff_letters_orig: a a


species: O Rh


species: Nb Zr


species: Ni O


species: I Mn

Wyckoff_letters_orig: e f f

Wyckoff_letters: e f f


species: Cu Y

crystal_class_orig: ditetragonal-dipyramidal


species: O Pd

Wyckoff_letters_orig: j l l m

Wyckoff_letters: j l l m


species: K O

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu F

Wyckoff_letters_orig: c c


species: F Ti

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_superlattice_lattice_type_orig: TRI

Bravais_superlattice_lattice_system_orig: triclinic

Wyckoff_letters_orig: d b i

Wyckoff_letters: e h


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

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


species: Fe Zn

crystal_class_orig: orthorhombic-bipyramidal


species: Bi O

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Co O

sg:
Cmmm #65
Cmmm #65
Cmmm #65

sg2:
Cmmm #65
Cmmm #65
Cmmm #65


species: La Mo

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Eu O

species_pp: Eu O


species: Li Ti

crystal_class_orig: dihexagonal-dipyramidal


species: Ge S

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e

Wyckoff_letters: e e e e


species: Hf Ni

Wyckoff_letters: c c


crystal_class_orig: tetrahedral

point_group_Schoenflies_orig: T

point_group_structure_orig: alternating

point_group_Schoenflies: T

point_group_structure: alternating


species: P Se

species_pp: P Se


species: Cd Sc


species: O Ru


species: O Zn

species_pp: O Zn


species: Dy Os

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Au Mn


species: Cu La

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ca F


species: Hf O


species: Mn Ti

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: F Pt

species_pp: F Pt

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

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


species: Ca O


species: O Pd

sg:
Pnma #62
Cmce #64
Cmce #64

sg2:
Pnma #62
Cmce #64
Cmce #64


species: La Zn


species: F Sr


species: Mn Re


species: Nb V


species: Ca Tc


species: Mo S


species: Li Mn


species: Nb O

sg:
Pccn #56
Pccn #56
Pccn #56

sg2:
Pccn #56
Pccn #56
Pccn #56

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Ni Os


species: O Sr


species: Cu K


species: Ta W


species: O Sn

species_pp: O Sn

Wyckoff_letters_orig: i i i i i i

Wyckoff_site_symmetries_orig: m m m m m m

Wyckoff_letters: i i i i i i

Wyckoff_site_symmetries: m m m m m m


species: O Ti

crystal_class_orig: tetragonal-scalenoidal

crystal_class: tetragonal-scalenoidal


species: Fe Y

Wyckoff_letters_orig: b f

aflow_prototype_params_list_orig: a b/a c/a


species: Cr Ti

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: c c c

Wyckoff_letters: a h


species: Cl Sn

species_pp: Cl Sn


species: As O

species_pp: As O

Wyckoff_letters_orig: e e e e e e e e e

Wyckoff_letters: e e e e e e e e e


species: Cu F


species: Bi Ti


species: Ca Sn


species: I Ti


species: Ge O


species: Ca Mg

sg:
Pnma #62
Pnma #62
Cmmm #65


species: Au Lu

species_pp: Au Lu

Wyckoff_letters_orig: c c


species: I Mn


species: Cd W


species: Ir Ni

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Sc Ta


Wyckoff_letters_orig: i m

Wyckoff_letters_orig: m m o

Wyckoff_letters: i m

Wyckoff_letters: m m o


species: As Pr

species_pp: As Pr


species: Co Mg


species: F Fe


species: O V

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: Au Zn

species_pp: Au Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Fe I

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: Hg Mg


species: Ti W

crystal_class: hexoctahedral


species: Hg Pt

species_pp: Hg Pt

crystal_class: ditetragonal-dipyramidal


species: O Sr

crystal_class_orig: orthorhombic-sphenoidal


species: Ca F


species: Mo Os


species: F Mg


species: Cr Re


species: Nb Pd


species: C O

species_pp: C O


species: Ca Cu


species: O W

Wyckoff_letters_orig: f i l

Wyckoff_letters: f i l


species: Cr O

sg:
Pmm2 #25
Pmmm #47
Pmmm #47

sg2:
Pmm2 #25
Pmmm #47
Pmmm #47

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a f

Wyckoff_letters_orig: c f

Wyckoff_letters: a l

Wyckoff_letters: d k


species: La O

species_pp: La O

crystal_class_orig: hexagonal-pyramidal

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a

Wyckoff_letters: b c


species: I Mn


species: Cr K

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: g h

Wyckoff_letters: a c


species: Ag Bi

Wyckoff_letters_orig: b e j

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: b e j


species: Fe O

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: b c

Wyckoff_letters: c c


species: Mg O

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Mg Se

sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

aflow_prototype_params_list_relax: a b/a c/a


species: I Tc

Wyckoff_letters_orig: c c d e

Wyckoff_letters: n g h


species: Bi O

Wyckoff_letters_orig: a c f

Wyckoff_letters: c f

Wyckoff_letters: a c f


species: Fe Mg

Wyckoff_letters_orig: b l

Wyckoff_letters: b l

aflow_prototype_params_list_orig: a b/a c/a x3

aflow_prototype_params_list_relax: a b/a c/a x3


species: Ru Y


species: Cd Pt

species_pp: Cd Pt


species: O Tc


species: Sb Zn

species_pp: Sb Zn


species: Co Zr


species: O Rh

Wyckoff_letters_orig: e e


species: O Pd

crystal_class_orig: ditrigonal-dipyramidal


species: I W

crystal_class_orig: monoclinic-sphenoidal

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

Wyckoff_letters_orig: b c c c c c c c

crystal_class: monoclinic-sphenoidal

point_group_structure: cyclic

Wyckoff_letters: b c c c c c c c


species: I Ti

Wyckoff_letters_orig: f f

crystal_class: monoclinic-prismatic

Wyckoff_letters: f f


species: Hg Yb

species_pp: Hg Yb


species: O Tl

Wyckoff_letters_orig: e e e

Wyckoff_letters: g h g

Wyckoff_letters: h g


species: Ca Tc


species: Mg Si

sg:
Pm #6
Pm #6
Pm #6

sg2:
Pm #6
Pm #6
Pm #6

crystal_class_orig: monoclinic-domatic

point_group_Hermann_Mauguin_orig: m

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

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

Wyckoff_site_symmetries_orig: m m m m m m m m m m m m

Wyckoff_site_symmetries_orig: m m m m m m m m m m

crystal_class: monoclinic-domatic

point_group_Hermann_Mauguin: m

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

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

Wyckoff_site_symmetries: m m m m m m m m m m m m

Wyckoff_site_symmetries: m m m m m m m m m m


species: Pb Rb


species: Mg Nb

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Co Ti


species: Co V


species: Co Zn

species_pp: Co Zn


species: Cu Mn

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Cu V

sg:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Fe Zn

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Mn Mo


species: Mn Ni

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Mo Ni

crystal_class_orig: diploidal

crystal_class: diploidal


species: Mo Ti

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Mo W

Wyckoff_letters_orig: c i

Wyckoff_letters: d i

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

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


species: Ni Zn

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: V Zn

Wyckoff_letters_orig: b l


species: Co Mo


species: Co Ni


species: Co W

Wyckoff_letters_orig: b e j

Wyckoff_letters: b e j


species: Cr Mo

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cu Mo

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


Wyckoff_letters_orig: c e

crystal_class: tetrahedral

Wyckoff_letters: c e


species: Ni W

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Cl Mg

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Cl Pb


species: Hg Mg


species: Hg O

species_pp: Hg O

crystal_class: ditrigonal-scalahedral


species: Hg K


crystal_class_orig: orthorhombic-bipyramidal


species: Hg Rb

Wyckoff_letters: b f


species: Hg Te

species_pp: Hg Te


species: Hg Yb


species: Cl Nb

Wyckoff_letters_orig: n n

Wyckoff_letters_orig: c b e

Wyckoff_letters: d a


species: Cs Li

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Cs Mg

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: K Rb


species: Hg Li


species: Er Sm


species: Gd Tb


species: F Nb

crystal_class_orig: monoclinic-prismatic


species: Yb Zn

species_pp: Yb Zn

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ce Mn


species: Er V

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Eu Zn

species_pp: Eu Zn

Wyckoff_letters_orig: a c


species: Gd Pr

species_pp: Gd Pr


species: Mn Tb


species: Ba I

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cr I

Wyckoff_letters_orig: c a c a

Wyckoff_letters_orig: c c c c c c c c c

Wyckoff_letters: c a c a

Wyckoff_letters: c c c c c c c c c


species: Cs I


species: I Ni


species: Hg I

species_pp: Hg I

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: I In


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: Ag Re


species: Cr Rh


species: Pd Pt


species: Pd Zr

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Th Tl


species: Hf Os

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Tc Zr


species: Ag Tb


species: Au Mn


species: Cd Fe


species: Cr Pm


species: Cd Ta


species: Cd Tc

Wyckoff_letters: a c


species: Hg Mn

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Pt Sc


species: Ag Au

species_pp: Ag Au

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Cd Ir

species_pp: Cd Ir


species: Pt Zr


species: Lu P

species_pp: Lu P


species: Mg O


species: Ag Tc

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Ag Fe

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Ir Zn

species_pp: Ir Zn


species: Pd Rh

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Ag Re


species: Ca I


species: Fe I


crystal_class_orig: hexagonal-dipyramidal

crystal_class: hexagonal-dipyramidal


species: I K


crystal_class: ditrigonal-dipyramidal


species: I Li

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: I Ni


species: I Zr


species: Ag I

species_pp: Ag I


species: I In

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Hg I

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e

Wyckoff_letters: e e e e


Wyckoff_letters_orig: a a a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a a a


species: I Pb

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: f f f f

Wyckoff_letters: f f f f


species: Au Pt

species_pp: Au Pt

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Sc Ta


species: Cu I


species: Au Zn

species_pp: Au Zn

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ir Os

Wyckoff_letters: c e d


species: Ru Tc


species: Pt Tc


species: Co Nb


species: Co Sc

Wyckoff_letters_orig: e e


species: Pd Zn


species: Ag Ni

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Au Cr

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Au Mo


species: Cr Os

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Fe Se


species: La Os

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Hf Nb


species: Hf V

Wyckoff_letters_orig: b l

Wyckoff_letters: b h


species: Hf Zr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51


species: Hf Ti

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Nb Ti

sg:
Fdd2 #43
Fddd #70
Fddd #70

sg2:
Fdd2 #43
Fddd #70
Fddd #70

Wyckoff_letters_orig: a b

Wyckoff_letters: a e


species: Ti Zr


Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: F K

Wyckoff_letters_orig: a f


species: Hg Ir

species_pp: Hg Ir


species: La Re


species: Mo Si


species: Pd Pt

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Ag Co

species_pp: Ag Co

sg:
Pnnm #58
Immm #71
I4/mmm #139

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: Pt Rh


species: Ni Ru


species: Ru Zn

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Tc Ti

Wyckoff_letters_orig: c c


species: Co Pd


species: K Mg


species: Co W

Wyckoff_letters: a f


species: Cl Ti

Wyckoff_letters_orig: i i i j j j

Wyckoff_letters_orig: g j

Wyckoff_letters: i i i j j j

Wyckoff_letters: g j


species: Cu Ru


species: Co F

species_pp: Co F

Wyckoff_letters_orig: e e e

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e e

Wyckoff_letters: e e e e e e


species: Co V


species: Nb Ru

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ca F

Wyckoff_letters: c c


species: Mn O

Wyckoff_letters_orig: a b c c c

Wyckoff_letters_orig: c c c c c c


species: Fe K

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63


species: B Fe


species: Cr Li

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: B Tc

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Co O

species_pp: Co O

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


species: Cu K


species: O Zr

Wyckoff_letters_orig: g h k

Wyckoff_letters: g h k


species: As Zr

Wyckoff_letters_orig: g g g

Wyckoff_letters: g g g


species: O Si

species_pp: O Si

crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: j l l m

crystal_class: hexagonal-trapezoidal

Wyckoff_letters: j l l m


species: Ba N

Bravais_lattice_relax: TRI

lattice_system_relax: triclinic

crystal_class_orig: triclinic-pinacoidal

Bravais_lattice_lattice_type_orig: TRI

Bravais_lattice_lattice_system_orig: triclinic

reciprocal_lattice_type_orig: TRI

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

crystal_family: triclinic

crystal_system: triclinic

crystal_class: triclinic-pinacoidal

point_group_orbifold: x

Bravais_lattice_lattice_type: TRI

Bravais_lattice_lattice_system: triclinic

Bravais_superlattice_lattice_type: TRI

Bravais_superlattice_lattice_system: triclinic

reciprocal_lattice_type: TRI

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


species: Hf Mo

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Sc Ta

crystal_class: hexoctahedral


species: I Nb

Wyckoff_letters_orig: c c


species: F S

species_pp: F S


species: Ba Te


species: O Pt

species_pp: O Pt

Wyckoff_letters_orig: g h

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: g h


species: I O

species_pp: I O


species: Ni W

crystal_class: dihexagonal-dipyramidal


species: Ca Li

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Gd Sb

species_pp: Gd Sb


species: Cd O

species_pp: Cd O


species: Mo Pd

Wyckoff_letters_orig: a f

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: a f


species: Y Zr


species: In O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i

crystal_class: monoclinic-prismatic

Wyckoff_letters: i i

Wyckoff_letters: i i i


species: Hf Pd


species: O Ru

Wyckoff_letters_orig: c f

Wyckoff_letters_orig: a c

Wyckoff_letters: c f

Wyckoff_letters: a c


species: Nb Ni

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ca Tc


species: Ni Sc

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: O Re


species: Ca Ni


species: Fe Li


species: Ti V

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Co Fe


species: O W


species: Ca Mg

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Li Mg


species: Fe K


species: Nb V


species: O Zr

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c

Wyckoff_letters: c c


species: F Sr


Wyckoff_letters_orig: e e e

Wyckoff_letters_orig: a b e

Wyckoff_letters: d c


species: Hf Hg

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ge O

Wyckoff_letters_orig: e e


species: Co Mg


species: O Si

sg:
Fddd #70
Fddd #70
Fddd #70

Wyckoff_letters_orig: a c f f f

Wyckoff_letters_orig: f f

Wyckoff_letters: c f e e


species: S Yb

species_pp: S Yb


species: Ag Se

species_pp: Ag Se

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters: g h


species: K O


species: Hg Rb

sg:
Imma #74
Imma #74
Imma #74

sg2:
Imma #74
Imma #74
Imma #74


species: Sc Zn


species: Ca Co

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c d d

Wyckoff_letters: a d

Wyckoff_letters: c d d


species: Dy Sb


sg:
Pnnn #48
Pnnn #48
Pnnn #48

sg2:
Pnnn #48
Pnnn #48
Pnnn #48

Wyckoff_letters_orig: e g h i

Wyckoff_letters: e g h i


species: Dy Pb


species: Mn Pt


species: Co F

sg:
Pnma #62
Pnma #62
Imma #74

sg2:
Pnma #62
Pnma #62
Imma #74

Wyckoff_letters_orig: c d

Wyckoff_letters: e g


species: Pb Se


species: S Sn

species_pp: S Sn

Wyckoff_letters_orig: c e j

Wyckoff_letters: c e j


species: Al F

species_pp: Al F


species: Ge Te

Wyckoff_letters: e e


species: O W

Wyckoff_letters_orig: a b c

Wyckoff_letters: b a c


species: Fe K


species: O Sn

species_pp: O Sn

sg:
Pbam #55
Pbam #55
Pbam #55

sg2:
Pbam #55
Pbam #55
Pbam #55

Wyckoff_letters_orig: g h


species: Ni Ti


species: Re Tc


species: Se Sn

species_pp: Se Sn


species: Ca Tc

crystal_class_orig: ditrigonal-dipyramidal


species: Ca Cl


species: Cr O

crystal_class_orig: tetragonal-scalenoidal

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: e e e


species: Nb O

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: Pd Y

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Cu I

crystal_class: tetrahedral


species: O V


species: I Nb

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: c b b b a a a a

Wyckoff_letters_orig: c c c b

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: c b b b a a a a

Wyckoff_letters: c c c b


species: O Sr


species: Co Fe

crystal_class_orig: hexoctahedral


species: Co Mg

sg:
Pnma #62
Pnma #62
Pnma #62

sg2:
Pnma #62
Pnma #62
Pnma #62


species: O Rh

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


species: Fe Li


species: Al Y

Wyckoff_letters_orig: c c


species: Cu O

Wyckoff_letters_orig: e e e


species: Ca Fe


species: Ir Zn

species_pp: Ir Zn

crystal_class_orig: ditrigonal-scalahedral

crystal_class: ditrigonal-scalahedral


species: Mo Y

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: K Mg

crystal_class_orig: ditetragonal-dipyramidal


species: Li Ni

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Mo Re

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Nb Ni

Wyckoff_letters_orig: a f

Wyckoff_letters: a e


species: Mo O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


species: Mo Tc


species: Mn Rh

crystal_class_orig: diploidal

crystal_class: diploidal


sg:
Pbam #55
Pbam #55
P4/mbm #127


species: Ga Pt

Wyckoff_letters_orig: g g

Wyckoff_letters_orig: d f

Wyckoff_letters: g g

Wyckoff_letters: d f


species: Fe Ge


species: Ir Os


species: O W

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: In Sb


species: In Pd

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: N Re


species: F Li

crystal_class_orig: orthorhombic-pyramidal

crystal_class: dihexagonal-pyramidal


species: I Tc

Wyckoff_letters_orig: b b

Wyckoff_letters_orig: a b

Wyckoff_site_symmetries_orig: .m .m

Wyckoff_letters: b b

Wyckoff_letters: a b

Wyckoff_site_symmetries: .m .m


species: Cr Fe


species: O Tc


species: Ag Re

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: K Li

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Mg O

Wyckoff_letters: c c


species: O Pt


species: Al Mg

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: f f f f f

Wyckoff_letters_orig: a c c f f f

crystal_class: rhombohedral

Wyckoff_letters: f f f f f

Wyckoff_letters: a c c f f f


species: Mg S

crystal_class_orig: monoclinic-prismatic

aflow_prototype_params_list_orig: a b/a c/a beta y2


species: O Tl


species: O Rh

Wyckoff_letters_orig: c c


species: Er H

Wyckoff_letters_orig: a d g

Wyckoff_letters: a d g


species: Cr K


species: Mo O

Wyckoff_letters_orig: e d

Wyckoff_letters_orig: a b d f

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: e d

Wyckoff_letters: a b d f


sg2:
Immm #71
Immm #71
Immm #71


Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: d c


species: Ca Ti

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: O Sr

Wyckoff_letters_orig: a a a


species: Li Mn

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: F Mn

Wyckoff_letters: e e


Wyckoff_letters_orig: i i i

Wyckoff_letters_orig: i i

Wyckoff_letters: i i i

Wyckoff_letters: i i


species: Au Hf


species: F V

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: F Sr

Wyckoff_letters_orig: a b


species: Co O


species: Bi O


species: Ca Cu


species: Co Fe


species: O Ru

Wyckoff_letters_orig: b b


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Ca Pb

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Mg Nb


species: Fe Ti


species: Co Cu


species: Cu Fe

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: c c c

Wyckoff_letters: a h


species: Cu Mo

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Cu Ni

crystal_class_orig: tetrahedral


species: Ni Zn


species: Co Mn


species: Co W

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Cr Mo


species: Cr Ni


species: Cr Zn

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Cu V


species: Cu Zn


species: Fe W

crystal_class: ditrigonal-dipyramidal


species: Fe Zn


species: Mn Ti

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Mn W

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Mn Zn


species: Mo V


species: Ni Ti


species: Ti V


species: V Zn


species: F Pb

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: c c d

Wyckoff_letters: c c d


species: Ba Hg


species: Hg In


species: Hg Yb

species_pp: Hg Yb


species: Ca Nb

Wyckoff_letters_orig: b e j

Wyckoff_letters: b e j


species: Cs Rb


Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: K Ta


species: Li Rb

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Nb Pb


Wyckoff_letters: c d e


species: Pb Ta


species: Ce O

species_pp: Ce O

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Cr Er

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Mn Pm


species: Er Fe


species: Ni Sm


species: Pr V


species: F Rb


species: O Pb


species: Cs Pb


species: Cu Ho


species: Hf Zr


species: Ce Ni


species: Ce Pm

species_pp: Ce Pm


species: Cr Ho


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Ho Yb


species: Mn Sm


species: Cr I

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a a

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a a


species: Ag I

species_pp: Ag I


species: I In


species: I Ni


species: I Sn

species_pp: I Sn

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Cu Sc


species: Hg Pt

species_pp: Hg Pt

crystal_class: hexoctahedral


species: Cd Zr


species: Au Fe

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Cd Sc

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: c c c

Wyckoff_letters: a h

Wyckoff_letters: c c c


species: Hg Ti

crystal_class: ditetragonal-dipyramidal


species: Ir Ni

crystal_class: dihexagonal-dipyramidal


species: Pb Rh


species: Ti Zr

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Hf Ta

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Ti Y


species: Cd Re

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Ag W


species: Hf Zr


species: Nb Pt


species: Mg O


species: Fe O

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 b b

Wyckoff_site_symmetries_orig: m m m m m m 1 1

crystal_class: monoclinic-domatic

Wyckoff_letters: a a a a a a b b

Wyckoff_site_symmetries: m m m m m m 1 1


species: Nb Zn


species: Sc Ti


species: Sc Y


species: Tc Y

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ag Cr


sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: b l

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: b l


species: Ca I


species: Co I

species_pp: Co I

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Cr I

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: I Li

Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: g i

crystal_class: monoclinic-prismatic

Wyckoff_letters: i i j

Wyckoff_letters: g i


species: I Mg


Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: I Ni


species: Be I


species: I Si

species_pp: I Si

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c c c

Wyckoff_letters: c c c c


species: I Rb


species: Ba I

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f f f

Wyckoff_letters: e f

Wyckoff_letters: f f f


species: Hg I

species_pp: Hg I

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: I Pb

sg:
Cmce #64
Cmce #64
Cmce #64

sg2:
Cmce #64
Cmce #64
Cmce #64

Wyckoff_letters_orig: d f g g

Wyckoff_letters_orig: d f f

Wyckoff_letters: d f g g

Wyckoff_letters: d f f


species: Cu I


Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


Wyckoff_letters_orig: c f

Wyckoff_letters: a h


species: Ga I


species: I Sr

crystal_class_orig: tetragonal-trapezoidal

crystal_class: tetragonal-trapezoidal


species: Pt Re

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Re Ti


species: Co Nb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Mn Os

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: Fe Pd

sg:
Immm #71
Immm #71
Immm #71


species: Rh Zn

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Pd Re


species: Pt Y

Wyckoff_letters_orig: a e

crystal_class: tetrahedral

Wyckoff_letters: a e


species: Ti Y

Wyckoff_letters_orig: a h


species: Au Ti


species: Ba O

Wyckoff_letters_orig: a l o

Wyckoff_letters_orig: d k n

Wyckoff_letters: a l o

Wyckoff_letters: d k n


species: Ni Y


species: Cr Hg

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Mo Te


species: O Sb

species_pp: O Sb


species: Hf Mo


species: Hf Ta

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Hf Ti

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Hf V


species: Hf W


species: Hf Zr

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Nb Ta


species: Nb V


species: Hf Nb


species: Nb Zr

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: W Zr


species: Hf Pd

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Mo Rh


species: Ag Ir

species_pp: Ag Ir


species: Ag Mo


species: Ag Sc

crystal_class_orig: ditrigonal-dipyramidal


species: Cd Y


species: Mn Nb


species: Ag Pd

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: a b d

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: a c

Wyckoff_letters: a b d


species: Cr Re


species: Ru Tc

crystal_class: ditrigonal-scalahedral


species: Ca Ge

Wyckoff_letters_orig: a b


species: Cr Tc


species: Li Ni


species: I Ti


species: Cu Mg

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Bi Er

crystal_class_orig: hexoctahedral


species: Bi O

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: O Re

crystal_class_orig: ditrigonal-scalahedral


species: Sn Te

species_pp: Sn Te


species: Mo O

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


species: Co K


species: K Li


species: Cr Sc

Wyckoff_letters: a f


species: Ir Si

species_pp: Ir Si


species: Ni Pt

sg:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e


species: Li V


crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: F Ni


species: Cd Y


species: In Y

sg:
Cmcm #63
Cmcm #63
Cmcm #63

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c f g

Wyckoff_letters: c f g


species: Os Re


species: Cu F


species: Ag Hf


species: Sc Ti


species: O Zr

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ca Mg

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Br Ta

crystal_class_orig: trigonal-trapezoidal

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: Ir Pt

species_pp: Ir Pt

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: O Zn

Wyckoff_letters_orig: e e


species: Ca F


species: Mg O


species: Co W

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Cu Mn


species: Nb O

sg:
Imm2 #44
Immm #71
Immm #71

sg2:
Imm2 #44
Immm #71
Immm #71

crystal_class_orig: orthorhombic-pyramidal


species: I V

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Ta W


species: F Zr


species: Cr Zr


species: Hf V

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: g h

Wyckoff_letters: a c

Wyckoff_letters: g h


species: Mg Ni

Wyckoff_letters_orig: e e e e f f

Wyckoff_site_symmetries_orig: m m m m 1 1

Wyckoff_letters: e e e e f f

Wyckoff_letters: a e

Wyckoff_site_symmetries: m m m m 1 1


species: Au Co

species_pp: Au Co

Wyckoff_letters: e e


species: O Ti

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Ru Sm

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Co F

species_pp: Co F


species: Ni Zn

Wyckoff_letters: a h


species: K Mg

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Co Zr


species: F Ti

crystal_class_orig: triclinic-pedial

point_group_structure_orig: trivial

Wyckoff_letters_orig: a a a a a a


species: Cr O

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a b e e e e

Wyckoff_site_symmetries_orig: -1 -1 m m m m

Wyckoff_letters: a b e e e e

Wyckoff_site_symmetries: -1 -1 m m m m


species: Ti Zn

crystal_class_orig: tetragonal-dipyramidal


species: Fe O


species: Li O


species: In Se


species: F La

species_pp: F La

Wyckoff_letters: a d


species: Fe Li

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Cu K

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Ag Tc


species: Ir Rh


species: Li Zn


species: Tc Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: g f


species: B Rh


species: Ca Cu

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Cu Ta


species: O W


species: Bi O

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a


species: O Ti


species: Ge W

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: c l

Wyckoff_letters: c l


species: Ru V


species: O V

sg:
Pccn #56
Pccn #56
Pccn #56

sg2:
Pccn #56
Pccn #56
Pccn #56


species: Cr Zr


species: Fe Pd


species: O Zr


species: Rh Tc

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Co O

species_pp: Co O


species: Li Mn

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ga Hf

Wyckoff_letters_orig: d e h i m

Wyckoff_letters_orig: e h n n

Wyckoff_letters: d e h i m

Wyckoff_letters: e h n n


species: Ni O


species: F La

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: S Zn

species_pp: S Zn


species: Hg W

sg2:
Cmcm #63
Cmcm #63
Cmcm #63


species: Li Tc


species: Li V


species: Cr K


species: Mg P


species: Co Tc


species: Ir O

species_pp: Ir O


species: Au Ti


species: O Ti

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: g i

Wyckoff_letters: i i j

Wyckoff_letters: g i


species: Li Ni


Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: S Sn

species_pp: S Sn


sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: I Nb

sg:
Fddd #70
Fddd #70
Fddd #70

sg2:
Fddd #70
Fddd #70
Fddd #70

Wyckoff_letters_orig: e h

Wyckoff_letters: e h


species: Hg La

species_pp: Hg La

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ag Cd

species_pp: Ag Cd


species: Ge Tb


species: Fe N

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: c c

Wyckoff_letters: c c c

Wyckoff_letters: c c


species: Nb Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cr Ti


species: Cu Li


crystal_class_orig: ditrigonal-pyramidal

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

Wyckoff_letters_orig: b c c c c

crystal_class: ditrigonal-pyramidal

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

Wyckoff_letters: b c c c c


species: Cr F


species: Cr 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: Co O


species: Nb O

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Ca Fe


species: S Tl

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a a a a

Wyckoff_letters_orig: a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a a a a

Wyckoff_letters: a a


Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: O Pr

species_pp: O Pr


species: Mn Zr


species: Al Hf


species: Co Mg


species: Sc V


species: F Zr


species: I Nb

Wyckoff_letters_orig: a e f

Wyckoff_letters: a e f


species: Au Rh


Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: F Mn


species: Fe Li


species: Ca Mn


species: I Mn

Wyckoff_letters_orig: e e e

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e

Wyckoff_letters: e e e e


species: Cd O

species_pp: Cd O

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: b a e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: a b e e e

Wyckoff_letters: e e


species: O Zn

species_pp: O Zn


species: Fe O

Wyckoff_letters_orig: g g g

Wyckoff_letters: g g g


species: Au Re


species: O Pt

species_pp: O Pt


species: Bi O

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


species: Ca Tc


species: I O

species_pp: I O


species: Hf O


species: Cl Ga

crystal_class_orig: triclinic-pinacoidal

crystal_class: rhombohedral


species: Ga Pd

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: c c c c c

Wyckoff_letters: c c

Wyckoff_letters: c c c c c


species: Fe Os

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: K Pb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Li Pb

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ca Pb


Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: O Ta

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Mo Ni


species: Co Zn

species_pp: Co Zn

crystal_class_orig: ditrigonal-scalahedral


species: Cu Mo

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Cu W

Wyckoff_letters: c e d


species: Fe Mn


species: Mn Zn


crystal_class_orig: ditetragonal-dipyramidal


species: Ni W

crystal_class_orig: orthorhombic-bipyramidal


species: Ti W

crystal_class: hexoctahedral


species: Co Cr

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cr Zn


species: Cu Mn

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Fe Mo

crystal_class: ditetragonal-dipyramidal


species: Fe Ti

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

Wyckoff_letters_orig: b l

Wyckoff_letters: b h


species: Mn Mo

crystal_class_orig: trigonal-trapezoidal


species: Mn V

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: g h

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: g h


species: Ni Ti


species: Ni Zn


species: W Zn


species: Hg Mg


species: Hg Rb


species: Hg S

species_pp: Hg S

crystal_class_orig: diploidal

crystal_class: diploidal


species: Hg Te

species_pp: Hg Te


species: Ca Ta

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: K Ta


species: Li Nb

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Nb Rb


species: O Pb


species: Cl Pb

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: Cs F

Wyckoff_letters_orig: b b c a a a

Wyckoff_letters: b b c a a a


crystal_class_orig: monoclinic-prismatic


Wyckoff_letters_orig: a a

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c c


species: Ce O

species_pp: Ce O

crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: c b d d


species: Eu O

species_pp: Eu O


species: Ce Ti


species: Nd V


species: O Pm

species_pp: O Pm

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: O Sm

Wyckoff_letters_orig: h h h

Wyckoff_letters_orig: c e h

Wyckoff_letters: h h h

Wyckoff_letters: c e h


species: Eu Ti


species: Dy Ni


species: Co Sm


species: Cr Ti

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Er Zn


species: Fe V

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: Pr Ti


species: F Pb

crystal_class_orig: tetrahedral


species: Cr Ni

Wyckoff_letters_orig: c d


species: Ni W


species: Pm Ti

Wyckoff_letters_orig: a c


species: Ce Ho


species: Co Eu

species_pp: Co Eu


species: Eu V


species: Mn Nd

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ni Sm

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Be I

sg:
Ibam #72
Ibam #72
Ibam #72

sg2:
Ibam #72
Ibam #72
Ibam #72


species: Cr I

Wyckoff_letters: a a


species: Hg I

species_pp: Hg I

sg2:
Cc #9
Cc #9
Cc #9

crystal_class_orig: monoclinic-domatic

crystal_class: monoclinic-domatic


species: I Rb


species: I Sr

Wyckoff_letters_orig: e e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e e


species: I Zr

Wyckoff_letters_orig: g g g g g g

Wyckoff_letters_orig: e g

Wyckoff_letters: g g g g g g

Wyckoff_letters: e g


species: Au V

Wyckoff_letters: a c


species: Fe S


species: Ho Ti


species: Pt Sc


species: Sc W

crystal_class: tetrahedral


species: W Zr


species: Ir Tc


species: Mo Re

sg:
Fdd2 #43
Fddd #70
Fddd #70

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Pt Ru


species: Cr Ru


species: O Sr

Wyckoff_letters_orig: a c c

Wyckoff_letters: a f e

Wyckoff_letters: c e f


species: Sc Ta


species: Y Zn


species: Hg Nb

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: La Ru


species: Pd Zr

sg:
Pnma #62
Pnma #62
Pnma #62

sg2:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters: c c


species: Tc Ti

Wyckoff_letters_orig: c c c

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: c c c


species: Nb Zn


species: Mg O


species: Fe Pt


species: Cd Cs

Wyckoff_letters_orig: c i

Wyckoff_letters: b f


species: Ni Rh


species: O Zr


species: Ca I


species: Co I

species_pp: Co I

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: c c

crystal_class: monoclinic-sphenoidal


species: Cr I

Wyckoff_letters_orig: d c

Wyckoff_letters_orig: b a f


sg:
Pbcn #60
Pbcn #60
Pbcn #60


species: Fe I


species: I Li

Wyckoff_letters_orig: i i i i

Wyckoff_letters_orig: i i

Wyckoff_letters: i i i i

Wyckoff_letters: i i


Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: I Ni

Wyckoff_letters_orig: a b b

Wyckoff_letters: a e d


species: Ag I

species_pp: Ag I


species: I In


species: I Sn

species_pp: I Sn


species: I Sb

species_pp: I Sb

Wyckoff_letters_orig: f h

Wyckoff_letters: f h


species: Hg I


species: I Pb

sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51

Wyckoff_letters_orig: e f

Wyckoff_letters: e f


crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: n n

Wyckoff_letters_orig: c b e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: n n

Wyckoff_letters: c b e


crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: f g h h

Wyckoff_letters: f g h h


species: Ag Co

species_pp: Ag Co


species: Cr Ta

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Fe Ir

sg:
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: Re V

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ru Zr

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Sc Ti

sg2:
Pnnm #58
Immm #71
Immm #71

crystal_class_orig: orthorhombic-bipyramidal


species: Cu I


species: I Zn

species_pp: I Zn

Wyckoff_letters_orig: a a a a

Wyckoff_letters_orig: a a

Wyckoff_letters: a a a a

Wyckoff_letters: a a


species: Ga I

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c f g h

Wyckoff_letters: a d

Wyckoff_letters: c f g h


species: Cu Hg


species: Fe Y

crystal_class_orig: hexoctahedral


species: Rh Th


species: Ni Ru

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Mn Pd

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Ta W


species: Ir Pd

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: O Sn

species_pp: O Sn

Wyckoff_letters_orig: f f f

Wyckoff_letters: f f f


species: O V

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e e e


species: Ru Zn


species: Rh Ru

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Mn Pt

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ir Mn


species: Ru W

crystal_class_orig: dihexagonal-dipyramidal


species: Hf Zr


species: Mo Ta


species: Hf Nb

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Hf V

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Hf W

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Ag Ru


species: Nb Rh

sg2:
Immm #71
Immm #71
Immm #71


species: Pt Sc


species: Ba Se


species: Ir Rh

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Mn O


species: Sc Zn


species: Gd Mn


species: Cl Tb

Wyckoff_letters_orig: f j

Wyckoff_letters: f j


species: La Mn


species: Mn Sc


species: Mn Pm

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: I Zn


species: Cu Sc

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

Wyckoff_letters_orig: a l


species: I Tc

Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: g i


species: Ga Te

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ni Zr


species: Ge S

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a

Wyckoff_letters: a a

Wyckoff_letters: a a a a


species: Cd Sc

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: b e j

Wyckoff_letters: b e j


species: F Sr


species: Ca K


species: Nb Zn


species: As Cl

species_pp: As Cl

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e f

Wyckoff_letters: a e f


species: La Mo


species: Nb Ti


species: O Tb

crystal_class_orig: diploidal


species: Bi Ti


species: F Fe


species: Hf Pt

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Co Ru


species: O Zn

species_pp: O Zn


species: Ir O

species_pp: Ir O

Wyckoff_letters_orig: c e h

Wyckoff_letters_orig: h h h

Wyckoff_letters: c e h

Wyckoff_letters: h h h


species: Co Li


species: O Rh

Wyckoff_letters_orig: e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: c c


species: He N

species_pp: He N

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Cl Th


species: Ca Cu


species: Cr F

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: C H

species_pp: C H

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: c f f

Wyckoff_letters: c f f


species: O W

sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: d d d

Wyckoff_letters: d d d


species: Hf Ir


species: Cr K

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Cu F

Wyckoff_letters_orig: a a a b b

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

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: a a a b b

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


species: O Sr

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: K Mg

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Mn Sn


crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: B Tc

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: b c c

Wyckoff_letters: c h h


species: Mg Si

sg:
Pbam #55
Pbam #55
Pbam #55

sg2:
Pbam #55
Pbam #55
Pbam #55

Wyckoff_letters_orig: a g g h

Wyckoff_letters: a g g h


species: Li Tc


species: Se Yb

species_pp: Se Yb

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ca Mg

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Fe O

Wyckoff_letters_orig: a h i

Wyckoff_letters_orig: i i j

Wyckoff_letters: a h i

Wyckoff_letters: i i j


species: F Sr


species: Cr Mg

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_letters: a d

Wyckoff_letters: c b e m

aflow_prototype_params_list_relax: a b/a c/a beta x6 z6


species: Mo O


species: Ir Os


species: K O


species: Mn Rh

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cr Li


species: Hf N

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Cu V


species: Pb S


species: F Ni

crystal_class_orig: ditrigonal-pyramidal

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

Wyckoff_letters_orig: c c c c b

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

Wyckoff_letters: c c c c b


species: Ca Mn


species: Cu Ir


species: Ni Ti

sg:
Pbcm #57
Pbcm #57
Pbcm #57

sg2:
Pbcm #57
Pbcm #57
Pbcm #57


species: Cl Ru


Wyckoff_letters_orig: a b d


species: Cd O

species_pp: Cd 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: Ir O

Wyckoff_letters_orig: g g

Wyckoff_letters_orig: f e

Wyckoff_letters: g g

Wyckoff_letters: e f


species: O Pb

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: c d


species: Al H

species_pp: Al H


species: Co O

species_pp: Co O

Wyckoff_letters_orig: a c e

Wyckoff_letters: a c e


species: S Sn

species_pp: S Sn

crystal_class_orig: tetragonal-trapezoidal

Wyckoff_letters_orig: b b b

Wyckoff_letters_orig: a b

crystal_class: tetragonal-trapezoidal

Wyckoff_letters: b b b

Wyckoff_letters: a b


species: O V

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: c c

crystal_class: orthorhombic-sphenoidal


species: K Li

Wyckoff_letters_orig: a d

crystal_class: ditrigonal-dipyramidal


species: O Sc

crystal_class_orig: trigonal-trapezoidal


species: Co Ti


Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: I Mn

Wyckoff_letters_orig: j j

Wyckoff_letters: j j


species: Cd Zr


species: Fe P

crystal_class_orig: tetragonal-disphenoidal

Wyckoff_letters_orig: g g g

crystal_class: tetragonal-disphenoidal

Wyckoff_letters: g g g


species: Co Ni

Wyckoff_letters_orig: e e

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: e e


species: Nd S

species_pp: Nd S

crystal_class_orig: tetrahedral


Wyckoff_letters: c c


species: Nb O

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

Wyckoff_letters: a a a a a a


species: Ag Cu

crystal_class: dihexagonal-dipyramidal


species: Br Sn

species_pp: Br Sn

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: h h


species: F Ti

crystal_class_orig: ditrigonal-scalahedral

crystal_class: hexoctahedral


species: I Nb

crystal_class_orig: orthorhombic-bipyramidal

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c d


species: Y Zn

crystal_class_orig: hexoctahedral


species: Al Hf

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: As S

species_pp: As S

Wyckoff_letters_orig: f f

Wyckoff_letters_orig: e e f

Wyckoff_letters: f f

Wyckoff_letters: e e f


species: Ca Zn


species: K O

crystal_class_orig: diploidal

crystal_class: diploidal


species: C Cu


species: Ir Re

Wyckoff_letters: a d


species: F Mg

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e e


species: Ca K


species: Cl Ta

crystal_class_orig: hexagonal-pyramidal

crystal_class: hexagonal-trapezoidal


species: F Mn

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Bi O

crystal_class_orig: monoclinic-prismatic


species: C Fe

Wyckoff_letters_orig: e f f

Wyckoff_letters: e f f


Wyckoff_letters_orig: b l

Wyckoff_letters: b h


species: Ca Mg


species: Ca Fe

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ni Si

Wyckoff_letters_orig: b c d e e i i i i

crystal_class: tetrahedral

Wyckoff_letters: b c d e e i i i i


Wyckoff_letters_orig: c c


species: Li Mg


species: F Fe

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters: b g


species: Ni O

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: Hf S

crystal_class: ditrigonal-scalahedral


species: Ge Y

sg2:
Cmcm #63
Cmcm #63
Cmcm #63


species: Fe V


species: Fe Mg


species: Fe O

Wyckoff_letters_orig: a g

Wyckoff_letters_orig: g g

Wyckoff_letters: a g

Wyckoff_letters: g g


species: Co F

species_pp: Co F


Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: O V


species: Fe Li


species: Mg O

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: c c


species: Fe La


species: Bi Mo

Wyckoff_letters_orig: e e e e e e e e

Wyckoff_site_symmetries_orig: m m m m m m m m

Wyckoff_letters: e e e e e e e e

Wyckoff_site_symmetries: m m m m m m m m


species: F Ni

Wyckoff_letters_orig: a d


species: I Nb


species: F Ti

Wyckoff_letters_orig: l l l

Wyckoff_letters_orig: a c g i

crystal_class: trigonal-trapezoidal

Wyckoff_letters: l l l

Wyckoff_letters: a c g i


species: Mo O

crystal_class: tetragonal-scalenoidal


species: O Ti

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: c e j

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: c e j


species: O Sn

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Cr O

sg:
Pmmn #59
Pmmn #59
Pmmn #59


species: Mn Re


species: Co W

Wyckoff_letters: a b


species: Os Y

sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
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: Nb Ti

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Fe W


species: Li O


species: Ir O


species: Ni Pd


species: Cr Zn


species: Li Tc


species: O Zr


species: O V

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Mn Y


species: K Li


species: Co F

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e e e e e


species: Nb O

Wyckoff_letters_orig: a i i

Wyckoff_letters: a i i


species: Ag Nb


species: Cd F

species_pp: Cd F

Wyckoff_letters_orig: a a a

Wyckoff_letters_orig: a a a a a a

crystal_class: monoclinic-domatic

Wyckoff_letters: a a a

Wyckoff_letters: a a a a a a


species: Pb Rb

Wyckoff_letters: a d


species: Cu Fe

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Ni V

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Cr Fe


species: Cr V

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Cu Ni


species: Cu Ti

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Cu V

Wyckoff_letters: a c


species: Fe Ti

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h


species: Fe V


Wyckoff_letters_orig: c e

Wyckoff_letters: c e


crystal_class_orig: dihexagonal-pyramidal


species: Mn Ni


species: Mn V


species: Mo Ni

Wyckoff_letters_orig: g f

Wyckoff_letters_orig: a d

Wyckoff_letters: g f


species: Mo W


species: Ni Ti

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


sg2:
Pnnm #58
Pnnm #58
Immm #71


species: Co Cu


species: Co Ni


species: Co Ti


species: Co Zn

species_pp: Co Zn


species: Cr Mo


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Fe Ni

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Mo Ti

Wyckoff_letters: c d e


species: Ti W


species: V W


species: W Zn


species: Hg K


species: Hg S

species_pp: Hg S


species: Hg Yb

species_pp: Hg Yb


species: Hg Ho

sg:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Hg Se

species_pp: Hg Se


species: Ca Nb


species: Cs K


species: Cs Li


species: K Nb


species: Li Nb


species: Li Ta


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Cl Pb


species: Ce O

species_pp: Ce O


species: Ni Sm


species: Cu Ho


species: Cu Sm


species: Ce Ni


species: Dy Sm


species: Mn Tb


species: Co Dy


species: Co Er


species: Cu Pr


species: Pm Ti


species: Cr I

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: I Sb

species_pp: I Sb

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i


species: Co I

species_pp: Co I


species: Ga I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Hg I

species_pp: Hg I


species: I In


species: Cu Fe


species: Pt Ta


species: Ti Y

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Ni Y


species: Cd Ti


species: Gd Mn

crystal_class: ditetragonal-dipyramidal


species: Mn Ta


species: Nb W


species: Sc Ti


species: Ag Nb


species: Cd Hf

crystal_class: dihexagonal-dipyramidal


species: Ta Ti

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Hf Rh

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ir Mo


species: Nb Re


species: Cd Fe

Wyckoff_letters: a d


species: Re W


species: Nb Y


species: Re Tc


species: La Mn


species: Ca I

sg:
Fmmm #69
Fmmm #69
I4/mmm #139

sg2:
Fmmm #69
Fmmm #69
Fmmm #69


species: Co I

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cr I

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61


species: Fe I

Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_letters: c b e m


species: I K


species: I Zr

Wyckoff_letters_orig: g j

Wyckoff_letters: g j


species: Cd I

species_pp: Cd I

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e


species: I In

Wyckoff_letters_orig: a a a

Wyckoff_letters: a a a


species: Cd W


species: Mo Rh


species: I Zn

species_pp: I Zn

sg:
Pbcn #60
Ibam #72
Ibam #72

sg2:
Pbcn #60
Pbcn #60
Ibam #72


Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: I Sr

Wyckoff_letters_orig: a b


Wyckoff_letters_orig: d d

Wyckoff_letters: d d


Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: Cd Zn

species_pp: Cd Zn

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Gd Ni


species: Hf Pt

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: c c c

Wyckoff_letters: a h


species: W Zr


species: Ag Cu

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Pt Ti


species: Ta Zn


species: La Pd


species: Sc W


species: Mo S

Wyckoff_letters_orig: a b b

Wyckoff_letters: a e e


species: Au Cd

species_pp: Au Cd

Wyckoff_letters_orig: a b c c

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b c c


species: Cd Zr


species: Mo Re


species: Pt V


species: Ag Hg

species_pp: Ag Hg

sg2:
Pnma #62
Pnma #62
Pnma #62


species: Nb Rh

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


sg:
Immm #71
Immm #71
Immm #71


Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Hf Ti


species: Nb Ti


species: V Zr

crystal_class: hexoctahedral


species: Fe Te

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Hf V


species: Hf W

Wyckoff_letters: a d


species: Nb Ta

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


Wyckoff_letters: a b


species: Ta Ti


species: W Zr

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Fe Ru

crystal_class: orthorhombic-bipyramidal


species: Ru V


species: Hg Pt

species_pp: Hg Pt


species: Pd Sc


species: Pd Tc


species: Ir Nb


species: Cr Y


species: Sc Y


species: I Ti

aflow_prototype_params_list_relax: a b/a c/a y2


species: Ce F

species_pp: Ce F

Wyckoff_letters_orig: a c k

Wyckoff_letters: b f


species: K Li


species: Au Cd


species: F Ni

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: Ca Ni

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Fe I


species: Ir Zr

Wyckoff_letters: c c


species: Cl O

species_pp: Cl O

Wyckoff_letters_orig: e f f f

Wyckoff_letters: e f f f


species: I Tc

Wyckoff_letters: a b b


species: Li Mn

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cu Mo

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Li V


species: Li Tc


species: W Zr


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


species: Au Fe

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Cr O

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a a a a

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a a a a


species: Mo Pt


species: Mn Tb

Wyckoff_letters_orig: f i j

Wyckoff_letters: f i j


species: Mn O

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: a b b

Wyckoff_letters_orig: c c

crystal_class: diploidal

Wyckoff_letters: a d


species: Ac H

species_pp: Ac H


species: Ca Cu


species: Ge Nd


species: S V


species: Cr Pt


species: Ca O

crystal_class_orig: ditetragonal-pyramidal


species: Au Re


species: Ni O

Wyckoff_letters_orig: a d


species: La V


Wyckoff_letters_orig: a b d


species: Pb S


Wyckoff_letters_orig: c e j

Wyckoff_letters: c e j


species: Co Pd


species: Cu K


crystal_class_orig: monoclinic-domatic

crystal_class: monoclinic-prismatic


species: Li V

crystal_class_orig: ditrigonal-scalahedral


species: F Ni

Wyckoff_letters_orig: f f f

Wyckoff_letters_orig: e f

Wyckoff_letters: f f f

Wyckoff_letters: e f


species: Cd O

species_pp: Cd O


species: Ag W

sg:
Pnnm #58
Pnnm #58
Immm #71

crystal_class_orig: orthorhombic-bipyramidal


species: K O

Wyckoff_letters_orig: c f

Wyckoff_letters: c e


species: O W

crystal_class_orig: trigonal-trapezoidal


species: Li O

sg:
Pc #7
Pc #7
Pc #7

sg2:
Pc #7
Pc #7
Pc #7

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters: a a

Wyckoff_letters: a a a a a a


species: Ag Rh


species: Cd Cu

crystal_class_orig: hexoctahedral


crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: H Ni

Wyckoff_letters: c c


crystal_class_orig: orthorhombic-sphenoidal

crystal_class: orthorhombic-sphenoidal


species: O Sc


species: Cd Zn

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cr F

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: b a a a a a a

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

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: b a a a a a a

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


species: Mo N

Wyckoff_letters_orig: e k

Wyckoff_letters_orig: c j

Wyckoff_letters: e i

Wyckoff_letters: c m


species: F Mn

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

Wyckoff_letters_orig: c c c b b

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

Wyckoff_letters: c c c b b


species: Cu Li

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Ca Mn

sg:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c c


species: Ni O


species: Nb Os

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: c c c

Wyckoff_letters: a h


species: La Tc


species: Ho O

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: I V

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters: d d


species: Ca Cr


species: Ca F

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: f g

Wyckoff_letters: a d

Wyckoff_letters: f g


species: Bi Ti

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Co Li


species: Mo O

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: f f

Wyckoff_letters_orig: a e f f f

Wyckoff_letters: f f

Wyckoff_letters: c e f f f


species: Co O

species_pp: Co O

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: K Mg

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: S Zn

species_pp: S Zn


species: As Sn

species_pp: As Sn


species: Cd Zn


species: V Y

crystal_class_orig: ditrigonal-dipyramidal


species: Ag Ti

Wyckoff_letters_orig: c e


species: W Zr


species: Mg O


Wyckoff_letters_orig: c h

Wyckoff_letters_orig: a c d

Wyckoff_letters: d a


species: Nb O

Wyckoff_letters_orig: d h

Wyckoff_letters_orig: g h

Wyckoff_letters: d h

Wyckoff_letters: g h


species: Ca Fe


species: K O


species: Fe Mg


species: Cr O

Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_letters: c b

Wyckoff_letters: a g f j


Wyckoff_letters_orig: c c

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: c c


species: I Tc


species: Ca V


sg:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Ca Cu

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Hf Zn


species: F Mn

crystal_class_orig: rhombohedral

crystal_class: rhombohedral


species: Ag Te

species_pp: Ag Te

Wyckoff_letters_orig: c c d

Wyckoff_letters: c c d


species: Bi Ti


species: Cd Ti


species: Cu Ti


species: I Mg


species: O Zn

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: O Tc


species: Ca Co


species: O Os

crystal_class_orig: tetragonal-trapezoidal


species: Te Zn

species_pp: Te Zn


species: Co Zn

species_pp: Co Zn

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Cr Li


species: O Sc

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: d e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: d e


species: Sr Zn


species: Ca Mg

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: O Sb

species_pp: O Sb

crystal_class_orig: gyroidal

Wyckoff_letters_orig: a c e

Wyckoff_letters_orig: b c d

crystal_class: gyroidal

Wyckoff_letters: a c e

Wyckoff_letters: b c d


species: Cr H


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Mg S

crystal_class: tetrahedral


species: Bi O


species: Ge S

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Au Y

crystal_class_orig: tetrahedral


crystal_class_orig: ditrigonal-scalahedral


Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: F Fe

crystal_class_orig: orthorhombic-bipyramidal


Wyckoff_letters_orig: c b

Wyckoff_letters: c b


species: O Ti

Wyckoff_letters_orig: e e


species: Ir Sc

Wyckoff_letters: e e


species: O W

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: F Mn


species: O Sn

species_pp: O Sn

sg:
Pnma #62
Pnma #62
Cmce #64

sg2:
Pnma #62
Pnma #62
Cmce #64

Wyckoff_letters_orig: c c


species: Ti Zr

crystal_class: ditetragonal-dipyramidal


species: La Ta

crystal_class: dihexagonal-dipyramidal


species: V W


species: O Tc

Wyckoff_letters_orig: e f

Wyckoff_letters: c d


sg:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a e h


species: Li Ni

Wyckoff_letters_orig: f g h

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ca Co


species: Li O

sg:
Pbcn #60
Pbcn #60
Cmcm #63


species: Ge Te

Wyckoff_letters_orig: a a


species: Fe Zn

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: F Ti


species: Co Hf


crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: a a a

Wyckoff_letters: c a


species: Cr K


species: O Pd

Wyckoff_letters_orig: c e

Wyckoff_letters_orig: d f

Wyckoff_letters: c e

Wyckoff_letters: d f


species: Be Se


species: Cu K

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


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: O Zn

crystal_class: dihexagonal-pyramidal


species: Co Mo


species: Ho S

Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: c i i i

Wyckoff_site_symmetries_orig: 2/m m m m

Wyckoff_letters: a i i

Wyckoff_letters: d i i i

Wyckoff_site_symmetries: 2/m m m m


species: F Li

crystal_class: hexoctahedral


species: Cd Zr

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: F Mn

Wyckoff_letters_orig: g h j k n

Wyckoff_letters_orig: g i

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: g h j k n

Wyckoff_letters: g i


species: Mn Ti


species: I Tc

Wyckoff_letters_orig: c i i

Wyckoff_letters: c i i


species: Li Mg

sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Immm #71
Immm #71

crystal_class: orthorhombic-bipyramidal


species: S Zn

Wyckoff_letters_orig: a f h

crystal_class: triclinic-pedial

point_group_structure: trivial

Wyckoff_letters: a a


species: Li Ni

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Hg Mo


species: Mo P

Wyckoff_letters_orig: e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e


species: Cr Li


species: Ca Pb

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Mg Nb


species: O Rb


species: K Pb


species: Pb Rb


species: Co Cr


species: Cr Cu

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Cr Zn

crystal_class_orig: diploidal

crystal_class: diploidal


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Cu V


species: Fe Mn

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Fe W

crystal_class_orig: dihexagonal-dipyramidal


species: Mn Mo

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ni Ti

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Ti Zn

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: V Zn

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Co Cu

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Co W


species: Cr V


species: Fe Mo


species: Fe V

crystal_class: ditrigonal-scalahedral


species: Fe Zn


species: Mo V


species: Ni W


species: W Zn


species: Cl Ta

crystal_class_orig: rhombohedral


species: Hg Ho


species: Hg Li

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Hg Se

species_pp: Hg Se


species: Hg In


species: Hg S

species_pp: Hg S


species: Ca Cs

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Ca Nb

Wyckoff_letters: b c


species: Ca Rb


species: K Nb


species: Li Rb

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Mg Rb

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Mg Ta


species: Nb Pb


species: Cl Pb


species: Eu O

species_pp: Eu O


species: Dy O

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a

Wyckoff_letters: c a


species: O Yb

species_pp: O Yb

crystal_class_orig: ditetragonal-pyramidal

crystal_class: ditetragonal-pyramidal


species: Er V


species: Co Dy


species: Ho V


species: Sm Zn


species: O Pb

Wyckoff_letters_orig: f i l

Wyckoff_letters: f i l


species: Co Ni

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: Sm Ti


species: Sm V


species: Ce Cr


species: Co Er


species: Co Sm


species: Cu Dy


species: Cu Er


species: Cu Pm


species: Gd Zn

species_pp: Gd Zn


species: Pm Ti


species: I In


species: I Pb


species: I Zn

species_pp: I Zn

Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: Cr La


species: Nb Pd

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Nd Ni

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Ni Os


species: Ni Pd


species: Cd Pd

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Mo Ta


species: Sc Zn


species: Pd Y


species: Ru Zr


species: Cd Pt

species_pp: Cd Pt


species: Fe Hg


species: Mo Pt

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: Hf Os

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ag Nb


species: Ag Hf


species: Hf Ta


species: Fe Y

sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51


species: Ag Fe


species: Co I

species_pp: Co I

sg:
Pnma #62
Cmce #64
Cmce #64

sg2:
Pnma #62
Cmce #64
Cmce #64


Wyckoff_letters_orig: a b b

Wyckoff_letters: a e e


species: Cr I

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


species: Fe I


species: I K

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: I Li

Wyckoff_letters_orig: c h

Wyckoff_letters_orig: a c d

Wyckoff_letters: d a


crystal_class_orig: monoclinic-prismatic


species: I Ni


species: I Si

species_pp: I Si

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

Wyckoff_letters_orig: e e e e e

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

Wyckoff_letters: e e e e e


species: I Zr


species: Ag I

species_pp: Ag I

Wyckoff_letters_orig: a i

Wyckoff_letters_orig: i i i

Wyckoff_letters: a i

Wyckoff_letters: i i i


species: Cd I

species_pp: Cd I


species: I Sb

species_pp: I Sb


Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: I Pb


species: Cu I


species: I Zn


species: Cs I


species: Ag Pd


species: Co Re


species: Hg Mo

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Hg Zr

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Nb Os


species: Cd Ta


species: Os Pd

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Ir Ti


species: Y Zr


species: Co Tc

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Mn Re

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Au Cu


species: Hf Ti


species: Re Y

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Rh Ta


species: Mn Pt


species: Co Ru

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Au Tc

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Hf Hg


species: Hg V

sg2:
Immm #71
Immm #71
I4/mmm #139


species: Os Y


species: Cd Tc


species: Hf Ta


species: Mn Zr


species: Hf Mo


Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Mo Ta


species: Pd Pt


species: Ta Ti


species: Ti Zr


species: La Zr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Hf Nb


species: Au Zn

species_pp: Au Zn


species: Cd Sc


species: Cd Cr

sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Cd Fe


species: Nb Sc

Wyckoff_letters: c e d


species: Cd La

species_pp: Cd La

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Hf Tc


species: Li Mn


species: Ca F

Wyckoff_letters_orig: a c b

Wyckoff_letters_orig: d d

Wyckoff_letters: d a

Wyckoff_letters: f e


species: Ag Bi

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Ca K

crystal_class_orig: dihexagonal-pyramidal


species: Mg O

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Cr F


species: N W


species: Co F

species_pp: Co F

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a


species: Nb Pt


species: Au Nb


species: Cu O

Wyckoff_letters_orig: i i

Wyckoff_letters: c c


species: Fe H

Wyckoff_letters_orig: a b b b c c

Wyckoff_letters: a b b b c c


species: F Mn

crystal_class_orig: ditrigonal-scalahedral


species: Gd S

species_pp: Gd S

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Li Tc

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: I V

Wyckoff_letters: i i


Wyckoff_letters_orig: e f


species: Li Mg


species: La N

species_pp: La N


species: C Zr


species: Mo Ta

Wyckoff_letters_orig: a h


species: C Rh


species: F Ta

Wyckoff_letters_orig: a c k

Wyckoff_letters: b f


species: O V

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: c c c c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: c c c c c


species: S Zn

species_pp: S Zn


species: Co O

species_pp: Co O

Wyckoff_letters_orig: e e


species: Sc Ti

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: K O


species: F Mg

crystal_class_orig: tetrahedral

crystal_class: tetrahedral


species: Fe O

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: F Fe

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: La Ni

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

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: Au Sc


species: Cd F

species_pp: Cd F

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Ca Ti

Wyckoff_letters: a h


species: Cu Hg


species: Li Ti

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: F Nb

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: O Pr

species_pp: O Pr

crystal_class_orig: ditetragonal-dipyramidal


species: Bi O

crystal_class: rhombohedral


species: Ag Ru


species: Co F

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Co Y

crystal_class: ditetragonal-dipyramidal


species: O V

sg:
Fmmm #69
Fmmm #69
Fmmm #69


species: N Re

Wyckoff_letters: e e


species: O Os


species: O Sr

Wyckoff_letters_orig: a i

Wyckoff_letters_orig: c i i i

Wyckoff_letters: a i

Wyckoff_letters: c i i i


species: F Fe

sg:
Ibam #72
Ibam #72
Ibam #72

sg2:
Ibam #72
Ibam #72
Ibam #72


species: Pd Zr


species: I Ti

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Li Tc


species: I V


species: Ni Zn

Wyckoff_letters_orig: b c

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: b c


species: Br Tc

Wyckoff_letters_orig: a b e e

Wyckoff_letters: b a e e


species: Se Zn

species_pp: Se Zn


species: Ca Ni


species: F Mn


species: Bi Ge

Wyckoff_letters_orig: c h h h h h h i i

Wyckoff_letters: c h h h h h h i i


species: Li Mn

crystal_class: dihexagonal-pyramidal


species: Li Ti

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Ag Pd


species: F Sr

crystal_class: hexoctahedral


species: Pr Pt

species_pp: Pr Pt

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Hf Rh

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: I W

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

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


species: Au Mo

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Nb Ti

Wyckoff_letters_orig: a d

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: a d


species: I Ni


species: Co F

Wyckoff_letters_orig: a a a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a a a


species: F Xe

species_pp: F Xe


species: Mn O

Wyckoff_letters_orig: j l l m

Wyckoff_letters: j l l m


species: O Tc

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: I Ti

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i i


species: Ni Zr

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Au Te

species_pp: Au Te


species: Cd F


species: Cd Cu


species: Ag Li


species: Ca Ni


species: O Zn

species_pp: O Zn


species: Cu O

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: e e


species: Ti W


species: Co O

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


Wyckoff_letters_orig: a c f

Wyckoff_letters_orig: b d e

Wyckoff_letters: a c f

Wyckoff_letters: b d e


species: I Mn

Wyckoff_letters_orig: a b


species: Sc Ta


species: Ca Tc


species: Ni Ta

Wyckoff_letters: b f


species: Ca O


species: F Ti

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Mn O

Wyckoff_letters_orig: f f f k

Wyckoff_letters_orig: d c e f k k

Wyckoff_letters: f f f k

Wyckoff_letters: d c e f k k


species: Pb Se

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: c d


species: Nb Zn

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Nb O

Wyckoff_letters_orig: e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e


species: Cd Co

species_pp: Cd Co

Wyckoff_letters: c d


species: Co Li

sg2:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters: c g


species: Sn Te

species_pp: Sn Te


species: Cd F

Wyckoff_letters: a b


Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ca Mg

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: I W

Wyckoff_letters_orig: c c c c c d d d

Wyckoff_letters_orig: c d d

Wyckoff_letters: c c c c c d d d

Wyckoff_letters: c d d


species: Cd Ce

species_pp: Cd Ce


species: Nd Sb

species_pp: Nd Sb


species: I Ti

sg:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: a g f j

Wyckoff_letters_orig: c b

Wyckoff_letters: a g f j

Wyckoff_letters: c b


species: As Th


species: O Pd

sg2:
Pmmn #59
Pmmn #59
Immm #71


species: Cu F


species: Ir Rh

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: c c c

Wyckoff_letters: a h


Wyckoff_letters_orig: h h

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: h h


species: Mo W

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Li Mg


species: O Rh

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60


species: Fe P

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: Bi O

Wyckoff_letters: c c


species: O Sc

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e e e

Wyckoff_letters: e e e e


species: F Rb

Wyckoff_letters_orig: e e


species: Cd F


species: Cd Hf


species: Co O

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters: f e


species: O Zn

crystal_class_orig: orthorhombic-pyramidal

crystal_class: orthorhombic-pyramidal


species: Dy Te

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: c c c c c

Wyckoff_letters: c c c c c


species: Ag Fe

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Co W

crystal_class: ditrigonal-scalahedral


species: F Fe


crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Co Hf


species: Co Ti


species: Ge Te


species: Cd Th

Wyckoff_letters_orig: a f g h k

Wyckoff_letters: a f g h k


species: Ir N

species_pp: Ir N


species: Ni Zn

crystal_class_orig: diploidal

crystal_class: diploidal


species: Cd O

species_pp: Cd O

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: e e e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: e e e


species: I Ti

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: O Os

crystal_class_orig: tetragonal-trapezoidal

Wyckoff_letters_orig: b b b

Wyckoff_letters_orig: a b

crystal_class: tetragonal-trapezoidal

Wyckoff_letters: b b b

Wyckoff_letters: a b


Wyckoff_letters_orig: a e e

Wyckoff_letters: a e e


species: Al Rh

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a e e e e

Wyckoff_letters: a e e e e


species: I Ni

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