species: I Sr

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: Au Pt

species_pp: Au Pt

Egap_DOS_type: metal

sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Bravais_lattice_orig: ORC

lattice_variation_orig: ORC

lattice_system_orig: orthorhombic

Bravais_lattice_relax: ORC

lattice_variation_relax: ORC

lattice_system_relax: orthorhombic

crystal_family_orig: orthorhombic

crystal_system_orig: orthorhombic

crystal_class_orig: orthorhombic-bipyramidal

point_group_Hermann_Mauguin_orig: mmm

point_group_type_orig: centrosymmetric

Bravais_lattice_lattice_type_orig: ORC

Bravais_lattice_lattice_variation_type_orig: ORC

Bravais_lattice_lattice_system_orig: orthorhombic

Bravais_superlattice_lattice_type_orig: FCC

Bravais_superlattice_lattice_variation_type_orig: FCC

Bravais_superlattice_lattice_system_orig: cubic

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

point_group_type: centrosymmetric

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: Mn Pd

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: trigonal

crystal_class_orig: ditrigonal-scalahedral

point_group_structure_orig: dihedral

Bravais_lattice_lattice_type_orig: HEX

Bravais_lattice_lattice_variation_type_orig: HEX

Bravais_lattice_lattice_system_orig: hexagonal

Bravais_superlattice_lattice_type_orig: HEX

Bravais_superlattice_lattice_variation_type_orig: HEX

Bravais_superlattice_lattice_system_orig: hexagonal

reciprocal_lattice_type_orig: HEX

reciprocal_lattice_variation_type_orig: HEX

Wyckoff_letters_orig: a d

crystal_family: hexagonal

crystal_system: trigonal

crystal_class: ditrigonal-scalahedral

point_group_structure: dihedral

Bravais_lattice_lattice_type: HEX

Bravais_lattice_lattice_variation_type: HEX

Bravais_lattice_lattice_system: hexagonal

Bravais_superlattice_lattice_type: HEX

Bravais_superlattice_lattice_variation_type: HEX

Bravais_superlattice_lattice_system: hexagonal

reciprocal_lattice_type: HEX

reciprocal_lattice_variation_type: HEX

Wyckoff_letters: a d


species: O Sn

species_pp: O Sn

Egap_DOS_type: insulator

Bravais_lattice_orig: MCLC

lattice_system_orig: monoclinic

Bravais_lattice_relax: MCLC

lattice_system_relax: monoclinic

crystal_family_orig: monoclinic

crystal_system_orig: monoclinic

crystal_class_orig: monoclinic-prismatic

Bravais_lattice_lattice_type_orig: MCLC

Bravais_lattice_lattice_system_orig: monoclinic

Bravais_superlattice_lattice_type_orig: MCLC

Bravais_superlattice_lattice_system_orig: monoclinic

reciprocal_lattice_type_orig: BCT

Wyckoff_letters_orig: a e f f f

Wyckoff_letters_orig: f f

crystal_family: monoclinic

crystal_system: monoclinic

crystal_class: monoclinic-prismatic

Bravais_lattice_lattice_type: MCLC

Bravais_lattice_lattice_system: monoclinic

Bravais_superlattice_lattice_type: MCLC

Bravais_superlattice_lattice_system: monoclinic

reciprocal_lattice_type: MCLC

Wyckoff_letters: a e f f f

Wyckoff_letters: f f


species: Rh Zr

Bravais_lattice_orig: FCC

lattice_variation_orig: FCC

lattice_system_orig: cubic

Bravais_lattice_relax: FCC

lattice_variation_relax: FCC

lattice_system_relax: cubic

crystal_family_orig: cubic

crystal_system_orig: cubic

crystal_class_orig: hexoctahedral

Bravais_lattice_lattice_type_orig: FCC

Bravais_lattice_lattice_variation_type_orig: FCC

Bravais_lattice_lattice_system_orig: cubic

reciprocal_lattice_type_orig: BCC

reciprocal_lattice_variation_type_orig: BCC

crystal_family: cubic

crystal_system: cubic

crystal_class: hexoctahedral

Bravais_lattice_lattice_type: FCC

Bravais_lattice_lattice_variation_type: FCC

Bravais_lattice_lattice_system: cubic

Bravais_superlattice_lattice_type: FCC

Bravais_superlattice_lattice_variation_type: FCC

Bravais_superlattice_lattice_system: cubic

reciprocal_lattice_type: BCC

reciprocal_lattice_variation_type: BCC


species: Cr Pt

crystal_system_orig: hexagonal

crystal_class_orig: dihexagonal-dipyramidal

crystal_system: hexagonal

crystal_class: dihexagonal-dipyramidal

aflow_prototype_params_list_orig: a c/a z2

aflow_prototype_params_list_relax: a c/a z2


species: Nb Rh

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

Wyckoff_letters_orig: b d

crystal_family: tetragonal

crystal_system: tetragonal

crystal_class: ditetragonal-dipyramidal

Bravais_lattice_lattice_type: BCT

Bravais_lattice_lattice_system: tetragonal

reciprocal_lattice_type: BCT

Wyckoff_letters: b d

aflow_prototype_params_list_orig: a c/a

aflow_prototype_params_list_relax: a c/a


species: Nb Ru

sg:
Pnma #62
Pnma #62
Pnma #62

sg2:
Pnma #62
Pnma #62
Pnma #62

Bravais_superlattice_lattice_type_orig: ORC

Bravais_superlattice_lattice_variation_type_orig: ORC

Bravais_superlattice_lattice_system_orig: orthorhombic

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Nb V

Bravais_superlattice_lattice_type: BCT

Bravais_superlattice_lattice_system: tetragonal


species: Mn Zr

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_system_orig: tetragonal

reciprocal_lattice_type_orig: TET

reciprocal_lattice_variation_type_orig: TET

Bravais_lattice_lattice_type: TET

Bravais_lattice_lattice_variation_type: TET

Bravais_superlattice_lattice_type: TET

Bravais_superlattice_lattice_variation_type: TET

reciprocal_lattice_type: TET

reciprocal_lattice_variation_type: TET


species: W Zr

Bravais_superlattice_lattice_type_orig: BCT

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Os Zr

Wyckoff_letters_orig: a h

Wyckoff_letters: a h

aflow_prototype_params_list_orig: a c/a z3

aflow_prototype_params_list_relax: a c/a z3


species: Cd Hf


species: Tc Zn

aflow_prototype_params_list_orig: a c/a x2

aflow_prototype_params_list_relax: a c/a x2


species: Mg Si

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Ru Y


species: Hf V


species: Hf Zr


species: Mo Ta

Bravais_lattice_orig: RHL

lattice_system_orig: rhombohedral

Bravais_lattice_relax: RHL

lattice_system_relax: rhombohedral

Bravais_lattice_lattice_type_orig: RHL

Bravais_lattice_lattice_system_orig: rhombohedral

Bravais_superlattice_lattice_type_orig: RHL

Bravais_superlattice_lattice_system_orig: rhombohedral

reciprocal_lattice_type_orig: RHL

Bravais_lattice_lattice_type: RHL

Bravais_lattice_lattice_system: rhombohedral

Bravais_superlattice_lattice_type: RHL

Bravais_superlattice_lattice_system: rhombohedral

reciprocal_lattice_type: RHL


species: Ta V

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


aflow_prototype_params_list_orig: a c/a x3


species: Mo Nb


Bravais_lattice_orig: CUB

lattice_variation_orig: CUB

Bravais_lattice_relax: CUB

lattice_variation_relax: CUB

Bravais_lattice_lattice_type_orig: CUB

Bravais_lattice_lattice_variation_type_orig: CUB

Bravais_superlattice_lattice_type_orig: CUB

Bravais_superlattice_lattice_variation_type_orig: CUB

reciprocal_lattice_type_orig: CUB

reciprocal_lattice_variation_type_orig: CUB

Bravais_lattice_lattice_type: CUB

Bravais_lattice_lattice_variation_type: CUB

Bravais_superlattice_lattice_type: CUB

Bravais_superlattice_lattice_variation_type: CUB

reciprocal_lattice_type: CUB

reciprocal_lattice_variation_type: CUB


Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Nb Zr


species: Ti Zr


species: Hg W

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Pm Sm


species: Mo Sc

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Nd V


species: Sr Te


species: Fe Hg

Bravais_lattice_orig: ORCF

Bravais_lattice_relax: ORCF

crystal_class_orig: orthorhombic-pyramidal

point_group_type_orig: polar

Bravais_lattice_lattice_type_orig: ORCF

Bravais_superlattice_lattice_type_orig: ORCF

reciprocal_lattice_type_orig: ORCI

reciprocal_lattice_variation_type_orig: ORCI

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

point_group_type: polar

Bravais_lattice_lattice_type: ORCF

Bravais_superlattice_lattice_type: ORCF

reciprocal_lattice_type: ORCI

reciprocal_lattice_variation_type: ORCI

Wyckoff_letters: a b


species: Ag Ta

Wyckoff_letters_orig: b c

Wyckoff_letters: b c

aflow_prototype_params_list_relax: a c/a x3


species: Al O

species_pp: Al O

crystal_class_orig: dihexagonal-pyramidal

crystal_class: dihexagonal-pyramidal


species: Hf Os


species: Sn Ti


species: Mn O

Bravais_lattice_relax: ORCI

lattice_variation_relax: ORCI

Bravais_superlattice_lattice_type: ORCC

Bravais_superlattice_lattice_variation_type: ORCC

aflow_prototype_params_list_relax: a b/a c/a


species: Cr O

reciprocal_lattice_type_orig: MCLC

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


species: I Tc


crystal_class_orig: monoclinic-sphenoidal

point_group_structure_orig: cyclic

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

crystal_class: monoclinic-sphenoidal

point_group_structure: cyclic


species: Bi Ti

Bravais_superlattice_lattice_type_orig: BCC

Bravais_superlattice_lattice_variation_type_orig: BCC

Wyckoff_letters_orig: a c

Bravais_superlattice_lattice_type: BCC

Bravais_superlattice_lattice_variation_type: BCC

Wyckoff_letters: a c


species: O Sr


species: Cr F

crystal_class_orig: orthorhombic-sphenoidal

point_group_type_orig: enantiomorphic

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a

crystal_class: orthorhombic-sphenoidal

point_group_type: enantiomorphic

Wyckoff_letters: a a

Wyckoff_letters: a a a a


species: O Ti

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60


species: Ca Mg


species: Cl N

species_pp: Cl N


species: Ca Cr


species: F Li


species: Nb O

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters: a a a a a a


species: Co O

species_pp: Co O

sg:
Cm #8
Cm #8
Cm #8

sg2:
Cm #8
Cm #8
Cm #8

crystal_class_orig: monoclinic-domatic

point_group_Hermann_Mauguin_orig: m

Wyckoff_site_symmetries_orig: m m m m m m

crystal_class: monoclinic-domatic

point_group_Hermann_Mauguin: m

reciprocal_lattice_type: ORCC

reciprocal_lattice_variation_type: ORCC

Wyckoff_site_symmetries: m m m m m m


species: Au Nb

crystal_class_orig: tetrahedral

point_group_structure_orig: symmetric

crystal_class: tetrahedral

point_group_structure: symmetric


species: Ni Ta


Wyckoff_letters_orig: g h

Wyckoff_letters: g h

aflow_prototype_params_list_orig: a c/a x4

aflow_prototype_params_list_relax: a c/a x4


species: Cu Os

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

reciprocal_lattice_type_orig: FCC

reciprocal_lattice_variation_type_orig: FCC

Bravais_lattice_lattice_type: BCC

Bravais_lattice_lattice_variation_type: BCC

reciprocal_lattice_type: FCC

reciprocal_lattice_variation_type: FCC


species: Be S


species: O V


species: Cu Mg


species: O Tc

sg:
Fmmm #69
Fmmm #69
Fmmm #69

sg2:
Fmmm #69
Fmmm #69
Fmmm #69

aflow_prototype_params_list_orig: a b/a c/a x2

aflow_prototype_params_list_relax: a b/a c/a x2


species: La S

species_pp: La S

Wyckoff_letters_orig: c c d

Wyckoff_letters: c c d


species: F Sr

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: h h


species: Pb S

Bravais_lattice_orig: ORCC

lattice_variation_orig: ORCC

Bravais_lattice_relax: MCL

lattice_variation_relax: MCL

Bravais_superlattice_lattice_type_orig: ORCC

Bravais_superlattice_lattice_variation_type_orig: ORCC

Wyckoff_letters_orig: a b c

Bravais_lattice_lattice_type: ORCC

Bravais_lattice_lattice_variation_type: ORCC

Bravais_superlattice_lattice_type: MCL

Bravais_superlattice_lattice_variation_type: MCL


species: W Zr


species: Mg O

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


Wyckoff_letters_orig: c c


species: La Re

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

Bravais_lattice_lattice_type_orig: ORCC

Bravais_lattice_lattice_variation_type_orig: ORCC

Bravais_superlattice_lattice_type_orig: ORCI

Bravais_superlattice_lattice_variation_type_orig: ORCI

reciprocal_lattice_type_orig: ORCC

reciprocal_lattice_variation_type_orig: ORCC

Wyckoff_letters_orig: b f

Wyckoff_letters: c e

aflow_prototype_params_list_orig: a b/a c/a


species: K O


species: O Pd

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: c d


species: Nb Pt

sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Immm #71
Immm #71

Bravais_superlattice_lattice_type: ORCI

Bravais_superlattice_lattice_variation_type: ORCI


species: O W

crystal_class: tetragonal-dipyramidal


species: Se Sn

species_pp: Se Sn

Bravais_lattice_orig: MCL

lattice_variation_orig: MCL

Bravais_lattice_lattice_type_orig: MCL

Bravais_lattice_lattice_variation_type_orig: MCL

Bravais_superlattice_lattice_type_orig: MCL

Bravais_superlattice_lattice_variation_type_orig: MCL

reciprocal_lattice_type_orig: MCL

reciprocal_lattice_variation_type_orig: MCL

Wyckoff_letters_orig: m m o

Wyckoff_letters_orig: i m

Wyckoff_site_symmetries_orig: m m 1

Bravais_lattice_lattice_type: MCL

Bravais_lattice_lattice_variation_type: MCL

reciprocal_lattice_type: MCL

reciprocal_lattice_variation_type: MCL

Wyckoff_letters: m m o

Wyckoff_letters: i m

Wyckoff_site_symmetries: m m 1


species: Mo Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ca F


species: Cr O

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: e e e

Wyckoff_letters: c c

Wyckoff_letters: c c c


species: I Zn

species_pp: I Zn

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


species: Cd V

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Gd Se

species_pp: Gd Se


species: O S

species_pp: O S

Wyckoff_letters_orig: a a a a a a a a

Wyckoff_letters: a a a a a a a a


species: Li Mg

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: O Pt

species_pp: O Pt

Wyckoff_letters_orig: c e

Wyckoff_letters_orig: d f

Wyckoff_letters: d f


species: Ca Mg


Bravais_lattice_orig: ORCI

lattice_variation_orig: ORCI

Bravais_lattice_lattice_type_orig: ORCI

Bravais_lattice_lattice_variation_type_orig: ORCI

reciprocal_lattice_type_orig: ORCF

crystal_class: tetragonal-scalenoidal


species: Au Tc

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ca Ti

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Pb Se


species: Fe K

point_group_Schoenflies_orig: T

point_group_structure_orig: alternating

point_group_Schoenflies: T

point_group_structure: alternating


species: Li Mn


species: O V

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: c c


species: Fe I

Bravais_lattice_orig: TRI

lattice_system_orig: triclinic

Bravais_lattice_relax: TRI

lattice_system_relax: 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

crystal_family: triclinic

crystal_system: triclinic

crystal_class: triclinic-pinacoidal

point_group_orbifold: x

Bravais_superlattice_lattice_type: TRI

Bravais_superlattice_lattice_system: triclinic

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

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


species: Cr F


species: O Sc

Wyckoff_letters_orig: e e e e e

Wyckoff_site_symmetries_orig: m m m m m

Wyckoff_site_symmetries_orig: m m

Wyckoff_letters: e e e e e

Wyckoff_letters: e e

Wyckoff_site_symmetries: m m m m m

Wyckoff_site_symmetries: m m


species: Cr 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: c d e f k k


species: Cu Re

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a c

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: a c


species: Eu O

species_pp: Eu O


species: O P

species_pp: O P

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e e


species: Mg Si

Bravais_lattice_lattice_type_orig: TRI

Bravais_lattice_lattice_system_orig: triclinic

reciprocal_lattice_type_orig: TRI

Wyckoff_letters_orig: a b i i i i i

Wyckoff_letters_orig: i i i i

Bravais_lattice_lattice_type: TRI

Bravais_lattice_lattice_system: triclinic

reciprocal_lattice_type: TRI

Wyckoff_letters: a c i i i i i

Wyckoff_letters: i i i i


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a c c

Wyckoff_letters: a c c


species: Mg O

crystal_class_orig: trigonal-trapezoidal


species: Ca K

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Bravais_lattice_relax: ORCC

lattice_variation_relax: ORCC

crystal_class_orig: orthorhombic-bipyramidal

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c c


crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Fe O

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Hg O

species_pp: Hg O

crystal_class_orig: hexoctahedral

crystal_class: hexoctahedral


species: Ca Ni

crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: c g

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: c g


species: O Zr

sg:
Pccn #56
Pccn #56
Cmmm #65

sg2:
Pccn #56
Pccn #56
Cmmm #65

Wyckoff_letters_orig: c e

Wyckoff_letters: a h

aflow_prototype_params_list_relax: a b/a c/a x3


Wyckoff_letters: b c


species: Au Tc

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 O


species: Mo Ni


species: Li Zn


species: Nb O


species: B Lu

Wyckoff_letters_orig: e h j

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: e h j


species: O Sr

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: c c d e

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: c c d e


species: O V


species: As Ta

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters: i i


species: Ni Se


species: Ge Se

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Pb Se

Wyckoff_site_symmetries_orig: m m m m


species: F Nb


species: O Sc

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: d h

Wyckoff_letters: g h

Wyckoff_letters: d h


species: Hg Pt

species_pp: Hg Pt

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Al Er

Wyckoff_letters_orig: d f g

Wyckoff_letters: d f g


species: I Nb

crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b


species: O Zn


crystal_class_orig: tetrahedral


species: Ir O

species_pp: Ir O

Wyckoff_letters_orig: c f

Wyckoff_letters_orig: d e

Wyckoff_letters: c f

Wyckoff_letters: d e


species: Cr O

crystal_class_orig: diploidal

crystal_class: diploidal


species: As Ce

species_pp: As Ce


species: Cu K

sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: I Tc


species: F Sn

species_pp: F Sn

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: n n

Wyckoff_letters_orig: c b e


species: Mn O

Wyckoff_letters_orig: e e f

Wyckoff_letters_orig: e e f f

Wyckoff_letters: e e f

Wyckoff_letters: e e f f


species: Be F


species: Nb W


species: Cr H


species: Li Tc


species: Cu F


species: B Rh

aflow_prototype_params_list_orig: a b/a c/a y2


crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: c c

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: c c


species: I K


species: I Ti

Wyckoff_letters_orig: g f

Wyckoff_letters_orig: a d

Wyckoff_letters: g f

Wyckoff_letters: a d


Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a


species: O Ru

Wyckoff_letters_orig: g l

Wyckoff_letters: g l


Wyckoff_letters_orig: a b d

Wyckoff_letters: a c


species: Ca Cr


species: Ag Y


species: Mo O

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h h

Wyckoff_letters: h h h


species: Ca F

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: b a a a a

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

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: b a a a a

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


species: Hg Ni

crystal_class_orig: ditrigonal-scalahedral


species: Cd Ti

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


species: O Zn

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e f f

Wyckoff_letters: e f f


species: I Mn


species: Au Cd

species_pp: Au Cd

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b k

Wyckoff_letters: a h

Wyckoff_letters: b k


species: Fe O

Wyckoff_letters_orig: e e


species: Hf Re


species: O Os

aflow_prototype_params_list_orig: a b/a c/a beta y2


species: Mg O


sg:
Pmma #51
Pmma #51
Pmma #51

sg2:
Pmma #51
Pmma #51
Pmma #51


species: B Tc


species: F Ti

crystal_class: tetrahedral


species: Pd Sb


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: Cu O


species: Cd Co

species_pp: Cd Co

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Li Tc

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: Co V


species: Co Zn

species_pp: Co Zn


species: Cu Fe

Wyckoff_letters_orig: a c


species: Cu Mn


species: Cu Ni


species: Fe Mo


species: Mn V


species: Mo Ti

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Mo V


species: Mo W


species: Ni W

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: W Zn


species: Co Cr


species: Cr Fe


species: Cu Ti

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cu V

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Fe V


species: Fe W


Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Mo Zn

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ni Ti

Wyckoff_letters: a c


species: Ti W

Wyckoff_letters: e e


Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cl Mg

Wyckoff_letters_orig: a a a b b c

Wyckoff_letters_orig: b c c

Wyckoff_letters: a a a b b c

Wyckoff_letters: b c c


species: F Nb

Wyckoff_letters_orig: c c d d d d

Wyckoff_letters: c c d d d d


species: Hg Se

species_pp: Hg Se


species: Hg Yb

species_pp: Hg Yb


species: Hg Rb

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Hg Ru


species: Ca Cl

Wyckoff_letters_orig: a a a a b

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

Wyckoff_letters: a a a a b

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


species: Cl Nb

crystal_class: hexagonal-dipyramidal


species: Ca Cs


species: Ca Rb

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Cs Mg


species: K Nb


species: K Rb

Wyckoff_letters: c e d


species: Li Nb


species: Li Ta


species: Nb Pb


species: K Ta


species: Cl Ta


species: Hg Li


species: Cl Li


species: F Nb


species: O Sm

Wyckoff_letters_orig: a f h


species: Co Eu

species_pp: Co Eu


species: Co Pm

species_pp: Co Pm


species: Cl Nb

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: a b g g

Wyckoff_letters_orig: c g

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: a b g g

Wyckoff_letters: c g


crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: a c

crystal_class: hexagonal-trapezoidal


species: Co Gd

species_pp: Co Gd


species: Co Ho

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: Cr Dy


species: Cr Nd

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Mn Pm


species: Pm Zn

species_pp: Pm Zn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Sm V

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Ag I

species_pp: Ag I


species: I Rb

sg2:
Immm #71
Immm #71
Immm #71

crystal_class_orig: orthorhombic-bipyramidal

Bravais_lattice_lattice_type: ORCI

Bravais_lattice_lattice_variation_type: ORCI


species: Hg I

species_pp: Hg I


species: I Zn

species_pp: I Zn

Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: Ag Zn

species_pp: Ag Zn

crystal_class_orig: hexoctahedral


species: Mn Ta

Wyckoff_letters_orig: a i

reciprocal_lattice_type: ORCF

Wyckoff_letters: a f


species: Ni Pd

Wyckoff_letters: a i


species: Au Ni

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Cr Zr

sg:
Fdd2 #43
Fddd #70
Fddd #70

sg2:
Fdd2 #43
Fddd #70
Fddd #70

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters: a e


species: Mn Zr


species: Ti Y

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: B Br


species: Cd Cr

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Cr Ru


species: Nb Os

Wyckoff_letters: a c


species: Os Pt

crystal_class_orig: dihexagonal-dipyramidal


species: Os Sc


species: Au V


species: Fe Re

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Ta Tc

Wyckoff_letters_orig: a e


species: Eu V


species: Ir Nb

sg:
Immm #71
Immm #71
Immm #71


species: Ag Tc


species: Hf Y


species: Er Ti


species: Cd W


species: Os Re

crystal_class_orig: ditrigonal-dipyramidal


species: Hf Zn


species: Tc V


species: La Ni

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ca I

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e

Wyckoff_letters: e e e e e e


crystal_class_orig: dihexagonal-pyramidal


species: I K


species: I Mg

Wyckoff_letters_orig: a c f

Wyckoff_letters: a c f


Wyckoff_letters_orig: e e e e e

Wyckoff_letters: e e e e e


crystal_class_orig: tetragonal-trapezoidal

crystal_class: tetragonal-trapezoidal


species: I Ni


species: Be I

crystal_class_orig: tetrahedral


species: I Rb


species: Ag I


species: I In


species: I Sn

species_pp: I Sn

crystal_class_orig: diploidal


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

Wyckoff_letters_orig: e e e e

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

Wyckoff_letters: e e e e


species: Ba I

crystal_class: ditrigonal-scalahedral


species: Hg I


species: Cu I

crystal_class: monoclinic-prismatic


species: Ga I


species: Co Zr

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: B V

Wyckoff_letters_orig: c c

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c c


species: Hg Ta


species: Co Ru


species: Hg Ir

species_pp: Hg Ir

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Au Mo


species: Cd Ta


species: Rh Tc


species: Ru Sc

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Ru Zn

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Ag Ru


species: Cr Sm


species: Cu Nb


species: O Zr

sg:
Pnna #52
Pnna #52
Pnna #52

sg2:
Pnna #52
Pnna #52
Pnna #52

Wyckoff_letters_orig: c c c d e

Wyckoff_letters: c c c d e


species: Cu Y


species: Mo Zr


species: Ta Ti


species: V Zr


species: Hf Nb

crystal_class: hexoctahedral


species: Mo Nb


species: Nb Ta

Wyckoff_letters_orig: b c

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: b c


species: Ru Y

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Ta Zr

crystal_class: ditetragonal-dipyramidal


species: Mn Pd


species: Ag Mo


species: Re Rh


species: Ru V


Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Os Y

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Mn Zr


species: Hg Ta

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: V Yb


species: Cd O

species_pp: Cd O

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: S Ta


species: I Ta

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Re Zn


species: Ta Tc


species: Ti V


species: O Tb

Wyckoff_letters_orig: a b d

Wyckoff_letters: a c


species: Co O

species_pp: Co O

Wyckoff_letters_orig: e e f

Wyckoff_letters: e e f


species: Cr Rh


species: O Ru

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: e e e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: e e e


species: O W

Wyckoff_letters_orig: c e j

Wyckoff_letters: c e j


species: K Li

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Ba Be

Wyckoff_letters_orig: b i

Wyckoff_letters: b i


species: La Re


species: Ni O

crystal_class_orig: gyroidal

point_group_Schoenflies_orig: O

Wyckoff_letters_orig: h i

crystal_class: gyroidal

point_group_Schoenflies: O

Wyckoff_letters: h i


species: Ag Bi

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h


species: Ce Te

species_pp: Ce Te

sg2:
Ama2 #40
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Co F

species_pp: Co F


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: i i j

Wyckoff_letters_orig: g i

Wyckoff_letters: m n

Wyckoff_letters: b c


species: Cr V


species: Fe Mg


species: Cl Ru

sg:
Pmmn #59
Cmcm #63
Cmcm #63

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a b e e

Wyckoff_letters: b a e e


species: Cr Mg


species: Cd F

species_pp: Cd F

sg2:
Pnma #62
Pnma #62
Pnma #62

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


Wyckoff_letters_orig: b c


species: Cu O

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a b c c c

Wyckoff_letters_orig: c c c c

Wyckoff_letters: a b c c c

Wyckoff_letters: c c c c


species: Pb S


species: O Sr

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: Cu Mo


species: F Mg


species: Co Cu

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Ge S

sg:
Pbcn #60
Ibam #72
Ibam #72

sg2:
Pbcn #60
Ibam #72
Ibam #72


species: Ni Os


species: Cr Re

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: O Tc


species: Cu F


species: Cr O

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Ca I


species: O W

sg:
Cc #9
Cc #9
Cc #9

sg2:
Cc #9
Cc #9
Cc #9

Wyckoff_letters_orig: a a a a a

Wyckoff_letters: a a a a a


species: O Sc


species: Cd Sc


species: F Fe

crystal_class_orig: monoclinic-prismatic


species: Ca O

sg:
Aem2 #39
Cmme #67
Cmme #67

sg2:
Aem2 #39
Cmme #67
Cmme #67

Wyckoff_letters_orig: c d

Wyckoff_letters: g m


species: H N

species_pp: H N

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: a e i

Wyckoff_letters_orig: i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: a e i

Wyckoff_letters: i i


crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: d d d d d d

Wyckoff_letters_orig: a a a a c b d d

crystal_class: trigonal-pyramidal

Wyckoff_letters: d d d d d d

Wyckoff_letters: a a a a c b d d


species: F Ti

sg:
Pnma #62
Pnma #62
Pnma #62

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters: c d


species: O Ru

Wyckoff_letters_orig: e e e


species: O V

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a


species: F V


species: Ag V


species: Au Mn

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: a e j j j k k k k

Wyckoff_letters_orig: c j k

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: a e j j j k k k k

Wyckoff_letters: c j k


species: Cr Mg

crystal_class_orig: dihexagonal-dipyramidal


species: Mg O

crystal_class_orig: orthorhombic-pyramidal

crystal_class: dihexagonal-pyramidal


species: Au Li


species: Ca Cr


species: Ca V

Wyckoff_letters_orig: c c


species: Ca Tc

crystal_class_orig: dihexagonal-pyramidal


species: I Ti

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Ir Ti

sg:
Pmmn #59
Pmmn #59
Pmmn #59


species: Cl N

species_pp: Cl N

Wyckoff_letters_orig: c c c d d d

Wyckoff_letters: c c c d d d


species: O Sc

crystal_class: diploidal


species: Cu Mg

crystal_class_orig: hexoctahedral


species: Ge Hf

Wyckoff_letters: c c


species: Cd Zn

species_pp: Cd Zn


species: Cr Ru


species: Mn O

crystal_class: ditrigonal-scalahedral


crystal_class: monoclinic-prismatic


species: I Tc

Wyckoff_letters_orig: a g f j

Wyckoff_letters_orig: c b

Wyckoff_site_symmetries_orig: mmm mmm mmm 2mm

Wyckoff_site_symmetries_orig: mmm mmm

Wyckoff_letters: c b e m

aflow_prototype_params_list_orig: a b/a c/a x6

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


species: Co Li

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


sg:
Pbcm #57
Pbcm #57
Pbcm #57

sg2:
Pbcm #57
Pbcm #57
Pbcm #57

Wyckoff_letters_orig: d e

Wyckoff_letters_orig: c d e

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: d e

Wyckoff_letters: c d e


species: Er Te

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: O Tb

Wyckoff_letters_orig: n m


species: Hg Pd


species: Lu O

species_pp: Lu O

Wyckoff_letters_orig: e e

Wyckoff_letters: e e

Wyckoff_letters: e e e


crystal_class_orig: triclinic-pedial

point_group_structure_orig: trivial

Wyckoff_letters_orig: a a a a a a a a

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

crystal_class: triclinic-pedial

point_group_structure: trivial

Wyckoff_letters: a a a a a a a a

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


species: O Zr


species: C O

species_pp: C O

Wyckoff_letters_orig: a e e e e e e e e e e e e e e e e e e e e e e e e e e e e e e


species: Co F

Wyckoff_letters_orig: g j

Wyckoff_letters_orig: i i i j j j

Wyckoff_letters: g j

Wyckoff_letters: i i i j j j


Wyckoff_letters_orig: c f

crystal_class: hexoctahedral

Wyckoff_letters: c f


species: Co Zn

species_pp: Co Zn

crystal_class: dihexagonal-dipyramidal


species: Cu O

sg:
Fmmm #69
Fmmm #69
Fmmm #69

sg2:
Fmmm #69
Fmmm #69
Fmmm #69


species: V Zr


species: Ti W

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: a d

Wyckoff_letters: g f


species: S Zn

species_pp: S Zn

crystal_class: ditetragonal-dipyramidal


species: Ca Mn


species: O Yb

species_pp: O Yb


species: B Fe

Wyckoff_letters_orig: f f

Wyckoff_letters: f f


species: Ca 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: O V

Wyckoff_letters_orig: e e e


species: Fe Mg

Wyckoff_letters_orig: a b

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a b


species: Co O


species: Cd V

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Ca Ti


species: W Zn

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Co Mg

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Cd O


species: O Sc


species: F Ti

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: K Mg


species: Os Tc

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: La Rh

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ca Li

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

Wyckoff_letters_orig: a l

Wyckoff_letters: a h

aflow_prototype_params_list_orig: a b/a c/a x3


species: O Zr

crystal_class: trigonal-trapezoidal


species: O Sn

species_pp: O Sn

crystal_class_orig: tetragonal-disphenoidal

Wyckoff_letters_orig: h h

Wyckoff_letters_orig: a d g

crystal_class: tetragonal-scalenoidal


species: Mn W


species: Li Mn


species: Co Hg

species_pp: Co Hg


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: I Nb

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

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

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

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


sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: a b l

Wyckoff_site_symmetries_orig: mmm mmm 2mm

Wyckoff_letters: a b l

Wyckoff_site_symmetries: mmm mmm 2mm

aflow_prototype_params_list_orig: a b/a c/a x4

aflow_prototype_params_list_relax: a b/a c/a x4


species: K S

crystal_class_orig: ditrigonal-scalahedral


species: O Pd

Wyckoff_letters_orig: e e


species: Cu K


species: Li O

Wyckoff_letters_orig: a e

Wyckoff_letters: h g


species: S Sn

species_pp: S Sn

Wyckoff_letters_orig: a b c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a a a a

Wyckoff_letters: a a


species: In N


species: Cu Pt

crystal_class_orig: tetrahedral

crystal_class: tetrahedral


species: Al F

species_pp: Al F

crystal_class_orig: trigonal-trapezoidal

Wyckoff_letters_orig: d e


species: Ti W

Wyckoff_letters_orig: c c c

Wyckoff_letters_orig: a h

Wyckoff_letters: c c c


species: F S

species_pp: F S

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i i j j j

Wyckoff_letters_orig: a i

Wyckoff_letters: i i i j j j

Wyckoff_letters: a i


species: Cd Cs


species: I V

Wyckoff_letters_orig: c d

Wyckoff_letters: a e

Wyckoff_letters: c d

aflow_prototype_params_list_orig: a c/a z4

aflow_prototype_params_list_relax: a c/a z4


species: V Zn


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: O Tc

Wyckoff_letters_orig: b a f

Wyckoff_letters_orig: d c


species: Ge S

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


species: Pb Se

Wyckoff_letters_orig: a b d

Wyckoff_letters: a b d


species: O V

Wyckoff_letters_orig: j l l m

Wyckoff_letters: j l l m


species: O Ti

Wyckoff_letters_orig: a a


species: Ni O

Wyckoff_letters_orig: d i

Wyckoff_letters: d i


species: Co Zr


species: Br Mo

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: a b e e

Wyckoff_letters: b a e e


species: Cd O

species_pp: Cd O

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


species: Mg O

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: d d d

Wyckoff_letters: d d d


species: N Sr

sg:
Fddd #70
Fddd #70
Fddd #70

sg2:
Fddd #70
Fddd #70
Fddd #70

Wyckoff_letters_orig: e h

Wyckoff_letters: e h


Wyckoff_letters_orig: a e


Wyckoff_letters_orig: i i i i i

Wyckoff_letters: i i i i i


species: Nb V

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Cd Zr

Wyckoff_letters_orig: a c

Wyckoff_letters_orig: g h

Wyckoff_letters: a c

Wyckoff_letters: g h


species: O Zr

Wyckoff_letters_orig: a i i i i

Wyckoff_site_symmetries_orig: 2/m m m m m

Wyckoff_letters: a i i i i

Wyckoff_site_symmetries: 2/m m m m m


species: O Sc

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 V

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Li Pb

Wyckoff_letters_orig: b g

Wyckoff_letters_orig: d g

Wyckoff_letters: b g

Wyckoff_letters: d g


species: Co Ni


species: Cu Mo


species: Co Fe


species: Co Mo


species: Cr Cu

Wyckoff_letters_orig: c i


species: Cr Ni

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Cu Mn


Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Cu Zn


species: Fe Zn

aflow_prototype_params_list_orig: a c/a z2


species: Mo Ni

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Mo Ti


species: Cr Mo

crystal_class_orig: dihexagonal-dipyramidal

aflow_prototype_params_list_orig: a c/a


species: Cu Fe

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Cu Ti

crystal_class_orig: orthorhombic-pyramidal


species: Fe Mo

crystal_class: ditrigonal-scalahedral


species: Fe Ti

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Mn Ti

Wyckoff_letters_orig: a f

Wyckoff_letters: a e


species: Ti V

crystal_class_orig: diploidal

crystal_class: diploidal


species: Cl Pb

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: h h


species: Hg K


species: Hg In

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Hg Yb

species_pp: Hg Yb


species: Ca Nb

crystal_class_orig: ditetragonal-dipyramidal


species: Ca Rb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cs Li


species: Cs Mg

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: K Nb

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Li Nb


species: Li Ta


species: Cl Mg

Wyckoff_letters_orig: a b g g

Wyckoff_letters: a b g g


species: F Pb

crystal_class_orig: tetragonal-scalenoidal


species: O Pb

Wyckoff_letters_orig: j l l m

Wyckoff_letters: j l l m


species: Gd O

species_pp: Gd O

crystal_class_orig: rhombohedral

Wyckoff_letters_orig: a b c

crystal_class: rhombohedral

Wyckoff_letters: a b c


species: O Sm

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: a a a a b b

Wyckoff_letters: a a a a b b


species: O Yb

Wyckoff_letters_orig: h k

Wyckoff_letters: h k


species: Cu Fe

sg:
Cmcm #63
Cmcm #63
Cmcm #63

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: c c

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: c c


species: Dy Tb

crystal_class: dihexagonal-dipyramidal


species: Ce V

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cr Ho


species: Eu Sm


species: Ni Pm

Wyckoff_letters_orig: d e

Wyckoff_letters: d e

aflow_prototype_params_list_orig: a c/a z3


species: Ni Pr

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Ni Tb


species: Sm Zn

crystal_class: ditetragonal-dipyramidal


species: Cr I

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: Cs I

crystal_class: hexoctahedral


species: I In

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i i i i

Wyckoff_letters_orig: i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i i i i

Wyckoff_letters: i i


species: I Sn

species_pp: I Sn

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i i

Wyckoff_letters_orig: a i

crystal_class: monoclinic-prismatic

Wyckoff_letters: i i i

Wyckoff_letters: a i


species: Ge I

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Hg I

species_pp: Hg I

crystal_class: orthorhombic-pyramidal


species: I Sr

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61


species: Cr Y


species: Ir Sc

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

Wyckoff_letters_orig: b f

Wyckoff_letters: c e


species: Mo Ru


species: Nb Rh


species: Co Hg


species: Cr Ir

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Hf Ir

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Hg Re

crystal_class_orig: tetrahedral


species: Ir Pd


species: Ti Zr

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cu La


species: Ir Ni


species: Cd Cr

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Os Pd

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Cr Pt

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: Hg V


species: Co I

species_pp: Co I

Egap_DOS_type: half-metal

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

crystal_class_orig: orthorhombic-bipyramidal


species: Cr I

crystal_class_orig: trigonal-trapezoidal

Wyckoff_letters_orig: c c c

crystal_class: trigonal-trapezoidal

Wyckoff_letters: c c c


species: Fe I


species: I K


species: I Mg

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i i i

Wyckoff_site_symmetries: m m m m


Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Ag I

species_pp: Ag I

sg:
Cmce #64
Cmce #64
Cmce #64

sg2:
Cmce #64
Cmce #64
Cmce #64

Wyckoff_letters_orig: d f f

Wyckoff_letters_orig: d f g g

Wyckoff_letters: d f f

Wyckoff_letters: d f g g


species: I Sn

Wyckoff_letters_orig: e e


Wyckoff_letters_orig: g h j k n

Wyckoff_letters_orig: g i

Wyckoff_letters: g h j k n

Wyckoff_letters: g i


species: I 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: Cd W


species: Os Re


species: Rh Zn

crystal_class_orig: dihexagonal-dipyramidal


species: I Zn

species_pp: I Zn

Wyckoff_letters_orig: n m

Wyckoff_letters_orig: b c


species: Al I

species_pp: Al I

Wyckoff_letters_orig: g j

Wyckoff_letters_orig: i i i j j j

Wyckoff_letters: g j

Wyckoff_letters: i i i j j j


species: Ga I

Wyckoff_letters_orig: g i i

Wyckoff_site_symmetries_orig: 2 m m

Wyckoff_letters: g i i

Wyckoff_site_symmetries: 2 m m


species: Tc Ti

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: La Mn


species: Mo Pt

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Pm Zn

species_pp: Pm Zn


species: V Y


species: Cu Ta

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a a a a

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: a a a a


species: Cu Rh

sg:
Cmmm #65
Cmmm #65
Cmmm #65

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Pd Ti

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


species: Ag Zn

species_pp: Ag Zn

Wyckoff_letters: b c


species: Au Y


species: Cd Mo


species: Mo Zr


species: Pd Tc


species: Hg Ir

species_pp: Hg Ir

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Nb V

Wyckoff_letters_orig: b f

Wyckoff_letters: c e


species: Ta Ti

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Cu S

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b d

Wyckoff_letters_orig: a b e

Wyckoff_letters: a b d

Wyckoff_letters: a b e


species: Hf Mo


species: Hf Nb

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Nb Ta

sg:
Pnnm #58
Immm #71
Immm #71

sg2:
Pnnm #58
Immm #71
Immm #71


Wyckoff_letters: a e


species: Ta V


species: V Zr


species: Ti Zr

sg2:
Pnma #62
Pnma #62
Pnma #62


sg:
Pnnm #58
Pnnm #58
Pnnm #58

sg2:
Pnnm #58
Pnnm #58
Pnnm #58


species: Cd Cr

crystal_class_orig: tetragonal-dipyramidal


species: La Mn

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: Cd La

species_pp: Cd La


species: Co La

species_pp: Co La

Wyckoff_letters_orig: c i

Wyckoff_letters: b f


species: Eu Ni

aflow_prototype_params_list_orig: a c/a x2


species: Re Si

crystal_class: tetrahedral


species: Cd F

species_pp: Cd F

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

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: Ce In


species: Pt V

Wyckoff_letters: c e d


species: O Rh


species: Hg W

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Mg Te


species: O Os


species: Ga Se

Wyckoff_letters: a c


species: Nb O


species: Ca Fe


species: Cu Li


species: I Ti

Wyckoff_letters_orig: a i i

Wyckoff_letters_orig: c i i

Wyckoff_site_symmetries_orig: 2/m m m

Wyckoff_letters: a i i

Wyckoff_letters: d i i

Wyckoff_site_symmetries: 2/m m m


species: Cd O

sg:
Pmmm #47
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_letters: d a

Wyckoff_letters: c e b m


species: O Zn

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a b


species: Ge Se


species: Cr F

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: c c c

Wyckoff_letters: a a

Wyckoff_letters: c c c


species: I Mn

Wyckoff_letters_orig: n m

Wyckoff_letters_orig: b c


species: Li Sn

Wyckoff_letters_orig: a c c d d d d

Wyckoff_letters_orig: b d d

Wyckoff_letters: a c c d d d d

Wyckoff_letters: b d d


species: Ca F


species: O Ta

crystal_class_orig: triclinic-pedial

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

crystal_class: triclinic-pedial


species: Cr O

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: O Yb

species_pp: O Yb

Wyckoff_letters_orig: a d g h


species: Fe K


species: F Mn

Wyckoff_letters_orig: i j j j k k

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: i j j j k k


species: Cr Sc

crystal_class: ditrigonal-scalahedral


species: O Pt

species_pp: O Pt


species: Pd Rh

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: a c


species: Li Tc

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Pd Sm


species: Cd Cs

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Ba Pd


species: I Ti

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i i i


species: Bi Ti

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Se Zr

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Fe Rh

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Cd O

species_pp: Cd O


species: O Os

aflow_prototype_params_list_relax: a b/a c/a beta y2


species: O V


species: Mo Sn


species: O Sn

species_pp: O Sn


species: Ge W


Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Pd Sn

sg:
Ccce #68
Ccce #68
Ccce #68

sg2:
Ccce #68
Ccce #68
Ccce #68


species: Co O

species_pp: Co O

Wyckoff_letters_orig: a a a a

Wyckoff_letters: a a a a


species: Dy H


species: K Li

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ga Tb

Wyckoff_letters_orig: c c c d

Wyckoff_letters_orig: c d

Wyckoff_letters: c c c d

Wyckoff_letters: c d


species: Hg Ti

Wyckoff_letters_orig: c i

Wyckoff_letters: c i


species: As Th

Wyckoff_letters: a c


sg:
Pnma #62
Cmce #64
Cmce #64


species: Cr O


species: Mn O

Wyckoff_letters_orig: c f

Wyckoff_letters_orig: a c f

Wyckoff_letters: c f

Wyckoff_letters: a c f


species: Ca Ga

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Li Ni

Wyckoff_letters: c c


species: C Mg


species: Ca Ti


species: Mg Si

Wyckoff_letters_orig: e e


species: I Nb

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: F V


species: O Ti

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a a

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a a


species: Co Cr


species: Cu Li


species: Dy Rh


species: Hf V


species: O V

Wyckoff_letters_orig: f f

Wyckoff_letters_orig: a e f f f

Wyckoff_letters: f f

Wyckoff_letters: a e f f f


species: Li O

Wyckoff_letters_orig: e e e e e e

Wyckoff_letters: e e

Wyckoff_letters: e e e e e e


species: I Tc

sg2:
Pbcm #57
Pbcm #57
Pbcm #57


species: Cd V


species: F Ti


species: Mn O

sg:
Pnma #62
Pnma #62
Cmcm #63

Wyckoff_letters_orig: c c


species: Y Zn


Wyckoff_letters_orig: i i j k

Wyckoff_letters: i i j k


species: I Zn


species: Pd Ti


species: Mn Rh


species: Ta Ti

sg:
Pnma #62
Pnma #62
Pnma #62


Wyckoff_letters_orig: e f f

Wyckoff_letters_orig: a f

Wyckoff_letters: e f f

Wyckoff_letters: a f


species: O Si

species_pp: O Si

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: k l

Wyckoff_letters_orig: a k

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: k l

Wyckoff_letters: a k


species: Ge Pt

Wyckoff_letters_orig: a c

crystal_class: orthorhombic-bipyramidal


Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Co Li


species: P Ta


species: Co O

crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: a a a

Wyckoff_letters: c a


species: Cr K


species: Rh S

crystal_class_orig: diploidal

crystal_class: diploidal


species: Ni O

crystal_class_orig: ditrigonal-scalahedral


species: F Sr

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c

Wyckoff_letters: a c


species: Nb Zn


species: O Ti

Wyckoff_letters_orig: a b c

Wyckoff_letters: a b c


species: O Zr


species: O Pt


species: Cu Li

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: Nb O

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i

Wyckoff_letters: i i i i


species: O W

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: c c


species: Cs O


species: Fe Li

crystal_class_orig: orthorhombic-bipyramidal


species: Cu Hf

Wyckoff_letters_orig: a d

crystal_class: hexoctahedral

Wyckoff_letters: a d


species: Ir O

species_pp: Ir O


species: Ba N

crystal_class: ditetragonal-dipyramidal


species: Au Os

sg:
Immm #71
Immm #71
Immm #71

sg2:
Immm #71
Immm #71
Immm #71


crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a a


crystal_class: dihexagonal-dipyramidal


species: Cu Mg


species: Ca O


species: I Nb


species: Mn Ti

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: O Tc

crystal_class: orthorhombic-pyramidal


species: O V

Wyckoff_letters_orig: c c


species: Ca Hg


species: O Zr


species: Co O

Wyckoff_letters_orig: a c d

Wyckoff_letters: a c d


species: Fe Zn


species: C Dy

crystal_class_orig: tetrahedral


species: Cu Nb


species: Co Mg


species: Tc Zr

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cr F

Wyckoff_letters_orig: f h

Wyckoff_letters: f h


species: Rb S


species: Cd Fe

crystal_class_orig: dihexagonal-dipyramidal


species: N Os


species: Nb O

Wyckoff_letters_orig: e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e


species: Pd Se

Wyckoff_letters_orig: c e j

Wyckoff_letters: c e j


species: Ag Ta

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Au Cd

species_pp: Au Cd


species: Ca Mn

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Cd Nb


species: O Pt


species: O Rh


species: Ca Cu

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: K Li

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: H Ni


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


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: O V

Wyckoff_letters_orig: d h

Wyckoff_letters_orig: a b c h i j k m

Wyckoff_letters: d h

Wyckoff_letters: a b c h i j k m


species: Ca K

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ir Te

species_pp: Ir Te

Wyckoff_letters: c c


species: Pb Se


species: Co Li

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: F V

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: h h


Wyckoff_letters_orig: f f

Wyckoff_letters_orig: a e

Wyckoff_letters: f f

Wyckoff_letters: a e


species: Cd Zr


species: Li Ti


species: Br Te

species_pp: Br Te

Wyckoff_letters_orig: c c

Wyckoff_letters_orig: c c c c

Wyckoff_letters: c c c c


species: K O

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Os W

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Mn 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: As Th


species: Co K


species: H Lu

species_pp: H Lu

Wyckoff_letters_orig: a d g

Wyckoff_letters: a d g


species: Ir O

Wyckoff_letters_orig: a a a a

Wyckoff_letters_orig: a a

Wyckoff_letters: b a c


species: Pb Te


species: In Tb

Wyckoff_letters_orig: b k

Wyckoff_letters: b k


species: Co Mn

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: b b

Wyckoff_site_symmetries_orig: .m .m

crystal_class: ditrigonal-pyramidal

Wyckoff_letters: a b

Wyckoff_letters: b b

Wyckoff_site_symmetries: .m .m


species: Cr O

crystal_class: monoclinic-domatic


species: Pb S

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: Hf La

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: O Tc

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b b

Wyckoff_letters: a b b


species: Cr Mg

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Cd O

crystal_class_orig: hexoctahedral


species: Nb V

crystal_class: tetrahedral


species: Fe O


species: Ca Ti

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cr Sc

crystal_class: ditrigonal-scalahedral


Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: P Rh


species: Co W

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cd Mg


species: Au F

species_pp: Au F

crystal_class: orthorhombic-bipyramidal


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

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

crystal_class: triclinic-pedial

Wyckoff_letters: a a a a a a

Wyckoff_letters: a a a a a a a a


species: Li Pb


species: O Ta


species: V W


species: Co Zn

species_pp: Co Zn

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Cr Fe


species: Cr Mn

Wyckoff_letters_orig: e f

Wyckoff_letters_orig: f g h

Wyckoff_letters: e f

Wyckoff_letters: f g h


species: Cr Ni


species: Cu Mn

Wyckoff_letters_orig: b f

Wyckoff_letters: b f


species: Cu V


species: Mo Ni


species: Mo W


species: Ni Zn


species: Ti V


Wyckoff_letters_orig: b c

Wyckoff_letters: b c

aflow_prototype_params_list_orig: a c/a x3


species: Co Ni


crystal_class_orig: diploidal


species: Cr Mo


species: Cr Zn

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Cu Mo


species: Cu Ni

sg:
Pnnm #58
Pnnm #58
Immm #71


species: Cu W

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h

Wyckoff_letters: a c

aflow_prototype_params_list_orig: a c/a x4


species: Fe Mn

crystal_class_orig: ditrigonal-scalahedral


species: Fe Zn


species: Ni Ti

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: V W


species: Cs F


species: F Nb


species: Ca Cl

Wyckoff_letters_orig: d d

Wyckoff_letters: d d


species: O Pb

crystal_class_orig: triclinic-pedial

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters_orig: a a a

Wyckoff_letters: i i i

Wyckoff_letters: a i


species: Hg Se

species_pp: Hg Se

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Hg Te

species_pp: Hg Te

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: a i


species: Ca Nb


species: Ca Rb


species: Li Ta


Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Pb Ta

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Hg Li

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


crystal_class_orig: dihexagonal-pyramidal

Wyckoff_letters_orig: a b

crystal_class: dihexagonal-pyramidal

Wyckoff_letters: a b


species: F Pb

Wyckoff_letters_orig: a b g g

Wyckoff_letters_orig: c g

Wyckoff_letters: a b g g

Wyckoff_letters: c g


species: Cl Nb


species: Cr Ho

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: Cr Nd


species: Pm Tb


species: Co Dy

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


species: Ni W

crystal_class_orig: ditetragonal-pyramidal

Wyckoff_letters_orig: a b d

crystal_class: ditetragonal-pyramidal

Wyckoff_letters: a b d


species: Ce Zn

species_pp: Ce Zn

crystal_class_orig: dihexagonal-dipyramidal

crystal_class: dihexagonal-dipyramidal


species: Er Eu


species: Er Mn

Wyckoff_letters_orig: e e

crystal_class: ditetragonal-dipyramidal

Wyckoff_letters: e e


species: Nd Pm

species_pp: Nd Pm


species: Pm V


species: Sm Ti


species: Ti Yb


species: Be I

sg:
Ibam #72
Ibam #72
Ibam #72

crystal_class: monoclinic-prismatic


species: I Sb

species_pp: I Sb

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i

crystal_class: triclinic-pinacoidal


species: I Rb

crystal_class: hexoctahedral


species: I Sn

species_pp: I Sn


species: Cu Y

crystal_class_orig: tetrahedral

Wyckoff_letters_orig: c e

Wyckoff_letters: c e


species: Hg W

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: I Nb

Wyckoff_letters_orig: d e g

Wyckoff_letters: d e g


species: Ir W


species: Pd W

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Pt Y

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Au Cu


species: Os Pd


species: Ag V


species: Cd Zn

species_pp: Cd Zn


species: Mo Pt


species: Hg Ta


species: Nb Y

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: a f

Wyckoff_letters: a e


Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Ni Rh


species: Nb Pd

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Au W


species: Co Sc

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ca I


species: Co I

species_pp: Co I


species: Cr I

crystal_class_orig: ditrigonal-pyramidal

Wyckoff_letters_orig: b a a

Wyckoff_letters_orig: c c c b b a

Wyckoff_letters: b a a

Wyckoff_letters: c c c b b a


Wyckoff_letters_orig: i i

Wyckoff_letters: c c


species: Fe I


species: I Li


species: I Mg


species: I Ni


species: I Si

species_pp: I Si

Wyckoff_letters_orig: c d

crystal_class: diploidal

Wyckoff_letters: c d


species: Ag I

species_pp: Ag I


species: I Sb

Wyckoff_letters_orig: f h

Wyckoff_letters: f h


species: Hg I

species_pp: Hg I

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: Cu I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


Wyckoff_letters_orig: a b b

Wyckoff_letters: a e e


species: I Zn

species_pp: I Zn


species: I Sr

Wyckoff_letters_orig: a a


crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a a


species: Ag Nb


species: Ag V


species: Ni Os


species: Hf Ir

Wyckoff_letters: c e d


species: Cu Pd

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Os W


species: Ag Co

species_pp: Ag Co

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Mo Pd


species: Mo Te

crystal_class_orig: monoclinic-domatic


species: Ag Fe


species: Sc Si

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h

Wyckoff_letters: a c


species: Os Tc


species: Hf Mo

crystal_class_orig: ditetragonal-dipyramidal


species: Hf Ti


species: Hf V

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Ta W

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


species: Hf Nb

Wyckoff_letters_orig: c d e


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


sg:
Pmmn #59
Pmmn #59
Pmmn #59

sg2:
Pmmn #59
Pmmn #59
Pmmn #59

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Mo Nb

crystal_class_orig: hexoctahedral


species: Au Nb


species: Hg Os


species: Hg Pd


species: Au Ta


species: La Mo


species: Hf Si

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Hf Y

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: As Cr

Wyckoff_letters_orig: f g

Wyckoff_letters: f g


species: Mg Sb


species: Cu Nb

crystal_class: tetrahedral


species: O Ta

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters: a b b


species: K Mg


species: Rh Ti


species: O Pr

species_pp: O Pr


species: Co Rh

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Ag Zn

species_pp: Ag Zn


species: Co Zn

Wyckoff_letters_orig: c c c

crystal_class: ditrigonal-scalahedral

Wyckoff_letters: c c c


species: Ag Pt

species_pp: Ag Pt


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


species: Ni O

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: e e e

crystal_class: tetragonal-scalenoidal

Wyckoff_letters: e e e


species: Cr O

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: F Hg

species_pp: F Hg

crystal_class: orthorhombic-bipyramidal


species: Mn V

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Ca I

crystal_class_orig: ditrigonal-scalahedral


species: Ir N

species_pp: Ir N


species: Mg O

crystal_class_orig: diploidal


species: Co Mg


species: Ti Zn

Wyckoff_letters_orig: h h g f f c a

Wyckoff_letters: h h g f f c a


crystal_class_orig: orthorhombic-sphenoidal


species: As Mo

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Mo V

sg:
Pmmm #47
Pmmm #47
Pmmm #47

sg2:
Pmmm #47
Pmmm #47
Pmmm #47

Wyckoff_letters_orig: b l

Wyckoff_letters: b l


species: Ga Tb

sg:
Cmcm #63
Cmcm #63
Cmcm #63


species: Pd Si

Wyckoff_letters_orig: e e e e f g h i i

Wyckoff_letters: e e e e f g h i i


species: Li Mg


species: K O


species: Co Se

species_pp: Co Se


species: F Zn

species_pp: F Zn


species: N Pd


species: Fe Mg


species: B Mn


species: I V

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: d h

Wyckoff_letters: g h

Wyckoff_letters: d h


species: Pt Sc

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Nb V

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

Wyckoff_letters: b h


species: Ti Y


species: I Mn


species: Ca Ti


species: K Mg


species: Bi Ti


species: La Pd


species: Hg Zr


species: Co K

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Re Zn


species: Ca Li


species: O Ti

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: c c c c

Wyckoff_letters_orig: c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: c c c c

Wyckoff_letters: c c


Wyckoff_letters_orig: a a a a a a

Wyckoff_letters_orig: a a a a

crystal_class: orthorhombic-sphenoidal

Wyckoff_letters: a a a a a a

Wyckoff_letters: a a a a


species: Ca Zn

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: c c c

Wyckoff_letters: a h

Wyckoff_letters: c c c


species: Cr Mg

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Cd La

species_pp: Cd La


species: As O

species_pp: As O

crystal_class_orig: tetragonal-dipyramidal

Wyckoff_letters_orig: e g

crystal_class: tetragonal-dipyramidal

Wyckoff_letters: e g


species: F Rh


species: Br P

species_pp: Br P

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Ca F

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Cu Nb


species: K Pb

crystal_class_orig: dihexagonal-dipyramidal


species: Sc W

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Cr Li


species: I Mn

Wyckoff_letters_orig: a g f j

Wyckoff_letters_orig: c b

Wyckoff_letters: c b e m


species: F Mn


Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: P S

species_pp: P S

Wyckoff_letters_orig: e e e e

Wyckoff_letters_orig: e e e e e e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e e e e e e


species: Co Mg


species: Cu O

Wyckoff_letters_orig: a b c

Wyckoff_letters_orig: a b

Wyckoff_letters: a d k

Wyckoff_letters: e f


species: Pt Y

crystal_class_orig: dihexagonal-pyramidal


species: Ir Sc


species: O W


species: Co F

species_pp: Co F

Wyckoff_letters_orig: i j

Wyckoff_letters_orig: i i i j j j

Wyckoff_letters: i j

Wyckoff_letters: i i i j j j


species: O Ti

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


crystal_class_orig: tetrahedral

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c d e e e

crystal_class: triclinic-pedial

Wyckoff_letters: a a


species: Ag Co

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: I K


species: O Zn

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: I Zn


species: Ca Fe


species: Nb W

crystal_class: ditetragonal-dipyramidal


species: Ni O

Wyckoff_letters_orig: e e


species: Ag Os


species: Ca Ni

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


crystal_class_orig: ditetragonal-pyramidal

crystal_class: ditetragonal-pyramidal


species: O Os


species: Cd Mn

crystal_class: dihexagonal-dipyramidal


species: Ca V


species: Ag Ti

crystal_class: hexoctahedral


species: Mn Ni


species: Au Hg

species_pp: Au Hg


species: Cu K


species: Fe Li

crystal_class_orig: ditetragonal-dipyramidal


species: F V

Wyckoff_letters_orig: a a a

Wyckoff_letters: a a a


species: Co Mg


species: Co Re

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Si Yb

species_pp: Si Yb

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Li Ni

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


Wyckoff_letters: e e


species: F Ti

Wyckoff_letters_orig: a b c d e

Wyckoff_letters: c a


species: F Mg


species: Ir O

species_pp: Ir O


species: O V

sg:
Pcca #54
Pcca #54
Pcca #54

sg2:
Pcca #54
Pcca #54
Pcca #54

Wyckoff_letters_orig: a b c d

Wyckoff_letters: a b c d


sg2:
Cmcm #63
Cmcm #63
Cmcm #63


species: Nb O

Wyckoff_letters_orig: a a


species: Cd La

Wyckoff_letters_orig: a f


species: Mg Si

crystal_class_orig: triclinic-pedial

Wyckoff_letters_orig: a a a a

Wyckoff_letters_orig: a a a a a a a a

Wyckoff_letters: a a a a

Wyckoff_letters: a a a a a a a a


species: O Tc

Wyckoff_letters_orig: i i


species: W Zn


species: Sn Sr

Wyckoff_letters_orig: h h

Wyckoff_letters_orig: c c

Wyckoff_letters: h h


species: Ca Ti

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Ca O


species: Cu Mg


Wyckoff_letters_orig: m n


species: I Zn

species_pp: I Zn


species: Cd Mn

crystal_class_orig: hexoctahedral


species: Mn O

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: I Ti

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

Wyckoff_letters_orig: a b l

Wyckoff_letters: a b l


species: Mn Se


species: F Fe


species: Mn Sc

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Co O

species_pp: Co O


species: Ca K

Wyckoff_letters_orig: c f


species: Cr O

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a b

Wyckoff_letters_orig: a a b c e

Wyckoff_letters: a b

Wyckoff_letters: a a b c e


species: Se Zn

species_pp: Se Zn

crystal_class: monoclinic-prismatic


species: Hg Ti


species: Mg Te

crystal_class: dihexagonal-pyramidal


species: O Os


species: Li Tc


species: O Sn

species_pp: O Sn

Wyckoff_letters_orig: a i

Wyckoff_letters_orig: c i i i

Wyckoff_site_symmetries_orig: 2/m m m m

Wyckoff_letters: a i

Wyckoff_letters: d i i i

Wyckoff_site_symmetries: 2/m m m m


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: c b

Wyckoff_letters_orig: a g f j

Wyckoff_letters: c b e m


species: F S

species_pp: F S

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: F Mg

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: Hg La

species_pp: Hg La


species: Cr Pt

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Fe Sc

crystal_class_orig: hexagonal-trapezoidal

Wyckoff_letters_orig: f j

Wyckoff_letters_orig: a c

crystal_class: hexagonal-trapezoidal

Wyckoff_letters: f j

Wyckoff_letters: a c


species: Cd Fe


species: Ni Ti

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Co O

Wyckoff_letters_orig: f g

Wyckoff_letters_orig: e h


species: Ni O


crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: h h

crystal_class: hexagonal-dipyramidal

Wyckoff_letters: a h

Wyckoff_letters: h h


species: Nb Zr

Wyckoff_letters_orig: c e

crystal_class: tetrahedral

Wyckoff_letters: c e


species: Cu I


species: Cr Mg

Wyckoff_letters_orig: d g

Wyckoff_letters_orig: b g

Wyckoff_letters: d g

Wyckoff_letters: b g


species: Pt Tb


species: Ag Mo

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


Wyckoff_letters_orig: a c f

Wyckoff_letters_orig: c f

Wyckoff_letters: a c f

Wyckoff_letters: c f


species: I Ta

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: e f

crystal_class: ditrigonal-scalahedral


species: O Ti

crystal_class_orig: triclinic-pinacoidal

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

Wyckoff_letters_orig: i i i i i i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i i i i i

Wyckoff_letters: i i i i


species: Ca Co


species: Cu Li

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


Wyckoff_letters_orig: c c

crystal_class: orthorhombic-bipyramidal


species: I Ti


species: Cd O

species_pp: Cd O


species: Cs O


Wyckoff_letters_orig: b c

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: b c


species: K Pb

crystal_class_orig: dihexagonal-dipyramidal


species: Li Pb

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


Wyckoff_letters_orig: g f

crystal_class: ditrigonal-dipyramidal

Wyckoff_letters: g f


species: Co Cu


species: Co Zn

species_pp: Co Zn


species: Cr Ni


species: Ti Zn


species: Co Mn


species: Co W


Wyckoff_letters_orig: a c


species: Cu Zn

Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Fe V


species: Mo Ni


species: Mo V


species: Co Ni


species: Co Ti


species: Co V


species: Cu Fe

Wyckoff_letters: a c


species: Cu W

crystal_class_orig: diploidal

crystal_class: diploidal


Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Fe Mn


species: Mn Zn


species: Mo Ti


species: Mo W


species: Mo Zn


Wyckoff_letters_orig: f g h

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Ti Zn

aflow_prototype_params_list_orig: a b/a c/a x2


species: V Zn

crystal_class_orig: tetrahedral


species: Cl Nb

Wyckoff_letters_orig: e e e e

Wyckoff_letters_orig: e e

Wyckoff_letters: e e e e

Wyckoff_letters: e e


species: Hg In

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Hg K


species: Hg Mg

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Ca Ta

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Cs Li


species: Cs Ta

crystal_class: ditetragonal-dipyramidal


species: Li Nb


species: Li Rb

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Li Ta


crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Nb Rb

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Ca Rb


species: O Pr

species_pp: O Pr


species: O Sm


species: Co Yb

species_pp: Co Yb


species: Ho Tb


species: Ce Fe

Wyckoff_letters: c d e


species: Er Yb


species: Fe Ho


species: Fe Nd

Wyckoff_letters_orig: b g

Wyckoff_letters: b g


species: Nd Ti


species: V Zr


species: Ba I

Wyckoff_letters: c c


species: Cd I

species_pp: Cd I


species: I Sb

species_pp: I Sb

Wyckoff_letters_orig: i i i

Wyckoff_letters: i i i


species: Al I

species_pp: Al I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: I Ni


crystal_class_orig: rhombohedral

crystal_class: rhombohedral


species: I Sr

sg:
Pbca #61
Pbca #61
Pbca #61

sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c


species: Ag Ru


species: Ag V

crystal_class_orig: ditetragonal-dipyramidal


species: Ir W


species: Ni Zr


species: Cs F


species: Au V

Wyckoff_letters_orig: e f

crystal_class: dihexagonal-dipyramidal


species: Co Hf


species: Cu Ir

Wyckoff_letters_orig: c f

crystal_class: hexoctahedral

Wyckoff_letters: c f


species: Hg Ni


species: Cd Nb

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: a d

Wyckoff_letters: g f


species: Nb Sc

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Hf Zr

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Nb Pt

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ni Y


species: Hf Pt


species: Pd Zn

Wyckoff_letters_orig: g h

Wyckoff_letters_orig: a c

Wyckoff_letters: g h

Wyckoff_letters: a c


species: Pt W

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: Mg O


species: Co Sc

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Fe Pt


species: Ir Ta

Wyckoff_letters_orig: c d d

Wyckoff_letters: c d d


species: Os Pt


species: Tc V

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Cr I

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


Wyckoff_letters_orig: e e e

crystal_class: monoclinic-prismatic


species: I K

crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a c c


sg2:
Pnma #62
Immm #71
Immm #71


species: Ag I

species_pp: Ag I

Wyckoff_letters_orig: c c


species: Cd I


species: Hg I

species_pp: Hg I

sg:
Ama2 #40
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: a b


species: Fe Tc

crystal_class_orig: hexoctahedral

Wyckoff_letters_orig: a d


species: Hf Re


species: Ta V

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Cu I

crystal_class_orig: gyroidal

Wyckoff_letters_orig: h i

crystal_class: gyroidal

Wyckoff_letters: h i


crystal_class: hexagonal-trapezoidal


species: I Zn

crystal_class_orig: ditrigonal-scalahedral


species: Al I

Wyckoff_letters: e e e


species: I Sr

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 I


species: Ca I

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Cd Fe

Wyckoff_letters: a d


species: Fe Sc

Wyckoff_letters: c c


species: Sc Tc

Wyckoff_letters_orig: a h


species: W Y


species: Cu Ta

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Mn Y

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Pd W


species: Cd Ti

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Co I

species_pp: Co I

Wyckoff_letters_orig: m m m n n n

Wyckoff_letters_orig: m n

Wyckoff_letters: m m m n n n

Wyckoff_letters: m n


species: Ir Mo


species: La Pd


species: Ru Ta


species: Cd Pd


species: Mn Ru

sg:
Pnnm #58
Immm #71
Immm #71


species: O Sn


species: Co Zr


species: Mn Pm


species: Os Ru


species: Re V


species: Sc Se


species: Cd Fe


species: Fe Rh

Wyckoff_letters_orig: c i

Wyckoff_letters: d i


species: La Mn


species: Nb Ta

crystal_class: tetrahedral


species: Ag Rh


species: Mo Zr

crystal_class: ditrigonal-scalahedral


species: Nb Ti


species: V Zr

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cr Pt


species: Hf Mo


species: Hf Nb


species: Mo Nb


species: Nb W


species: Co Rh


species: Ni Ru

Wyckoff_letters: a h


species: Pd Ta

Wyckoff_letters_orig: c d e

Wyckoff_letters: c e d


species: Re W


species: Ba O


species: Ir Ti


species: Co Zr


species: Ag Hg

species_pp: Ag Hg


species: Cr Os


species: Nd O

species_pp: Nd O

Wyckoff_letters_orig: a b b

Wyckoff_letters_orig: c c


species: Hg Nb


species: La W


species: Cd O

sg:
Pbcn #60
Pbcn #60
Pbcn #60

sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: d d d

Wyckoff_letters: d d d


species: I V


species: Fe S


species: Hg W


species: Ru Ti

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Cr F


species: Nb V


species: Ca Mg


species: Co Li


species: N Tb


species: Bi Ti


species: Nb O


species: Mn O

Wyckoff_letters_orig: d a

Wyckoff_letters: d a


species: O Zn

Wyckoff_letters_orig: f f f f

Wyckoff_letters_orig: f f

Wyckoff_letters: g g


species: N Re


species: Pb S

Wyckoff_letters_orig: a e f f f

Wyckoff_letters: f f

Wyckoff_letters: c e f f f


crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters: a e e


species: Ca I

crystal_class: triclinic-pinacoidal


species: C Os


species: Pd Rh

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: O Sc

sg2:
Ibam #72
Ibam #72
Ibam #72

Wyckoff_letters_orig: j j

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: j j


species: Ir Ti


species: F V

crystal_class_orig: tetragonal-scalenoidal

Wyckoff_letters_orig: n n

Wyckoff_letters_orig: c b e


species: Cr O

Wyckoff_letters_orig: i i i

Wyckoff_letters_orig: a i i i i

Wyckoff_letters: i i i

Wyckoff_letters: a i i i i


species: Al F

species_pp: Al F

Wyckoff_letters_orig: d i

Wyckoff_letters_orig: c g i i j

Wyckoff_letters: c g i i j


species: Al Sr

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: In Sm

Wyckoff_letters_orig: c f g

Wyckoff_letters_orig: c e

Wyckoff_letters: c f g

Wyckoff_letters: c e


species: Fe O

crystal_class_orig: orthorhombic-sphenoidal

Wyckoff_letters_orig: b e

Wyckoff_letters_orig: a c f l

Wyckoff_letters: b g

Wyckoff_letters: a c h p

Wyckoff_site_symmetries: mmm mmm 2mm ..m


species: Nb Ti


species: Mo Tc


species: Cr Zn


species: Au Pd


species: F Ti

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i j

Wyckoff_letters: i j


species: I Ti

Wyckoff_letters_orig: e f f

Wyckoff_letters_orig: a f

Wyckoff_letters: e f f

Wyckoff_letters: a f


species: I Tc

crystal_class_orig: trigonal-trapezoidal

crystal_class: trigonal-trapezoidal


species: F Mn

sg2:
Pnnm #58
Pnnm #58
I4/mmm #139


species: Hf Tc

Wyckoff_letters_orig: b f

aflow_prototype_params_list_orig: a b/a c/a


species: Ca Ti

sg2:
Cmmm #65
Cmmm #65
Cmmm #65

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: a h

Wyckoff_letters: b e j


species: Cr Li


species: C Si

species_pp: C Si

crystal_class_orig: ditrigonal-pyramidal

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

crystal_class: ditrigonal-pyramidal

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


species: Fe Mg


species: O Ti


species: Nb Zr


species: Cu Mg


crystal_class_orig: dihexagonal-dipyramidal

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


crystal_class_orig: ditetragonal-pyramidal

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

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

crystal_class: ditetragonal-pyramidal


species: Ca I


species: Cu Li

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Co F

species_pp: Co F

crystal_class_orig: diploidal

crystal_class: diploidal


species: Cl Tl

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


species: Cu P

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Cd F

species_pp: Cd F

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: d b i

aflow_prototype_params_list_relax: a b/a c/a beta y2 y3


species: Li Mg

crystal_class_orig: ditetragonal-dipyramidal

crystal_class: ditetragonal-dipyramidal


species: Li Ti


species: O Tc


species: Co K

aflow_prototype_params_list_relax: a c/a z2


species: Pd Pt

Wyckoff_letters_orig: b h

Wyckoff_letters: b h


Wyckoff_letters_orig: b g


species: Cr Cu


species: Mn Re

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Cr Li


species: O Os

Wyckoff_letters_orig: i i i i

Wyckoff_letters: i i i i


species: Bi Pr

crystal_class_orig: tetrahedral


species: O Yb

species_pp: O Yb

crystal_class_orig: orthorhombic-bipyramidal

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


species: Fe O

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a


species: O W

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Ca I


species: Mn O

crystal_class_orig: tetragonal-pyramidal

Wyckoff_letters_orig: b b

Wyckoff_letters_orig: b b b b


species: Nb Sn

crystal_class_orig: hexoctahedral


species: F Sr

Wyckoff_letters: b a


species: O P

species_pp: O P

Wyckoff_letters_orig: e e f f f

Wyckoff_letters_orig: f f

Wyckoff_letters: e e f f f

Wyckoff_letters: f f


species: La Ta

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Ni O


species: Ca K


species: Fe Li


species: Pt Re

crystal_class_orig: ditrigonal-dipyramidal

crystal_class: ditrigonal-dipyramidal


species: O Sr


species: Li V


species: Mg Se


species: Gd Pt

species_pp: Gd Pt


species: O Pr

species_pp: O Pr


species: Br Ca


species: Fe I


species: Fe Mg


species: Li Ti


species: C Cs

Wyckoff_letters_orig: c l

crystal_class: dihexagonal-dipyramidal

Wyckoff_letters: c l


species: O Sc

crystal_class_orig: trigonal-pyramidal

Wyckoff_letters_orig: a a a

Wyckoff_letters: c a


species: Fe Sc

crystal_class: hexoctahedral


Wyckoff_letters_orig: c g

aflow_prototype_params_list_relax: a c/a


species: Si W

sg:
Fddd #70
Fddd #70
Fddd #70

sg2:
Fddd #70
Fddd #70
Fddd #70


species: O Ti

Wyckoff_letters_orig: e e e e e e e

Wyckoff_letters_orig: a e e e

crystal_class: monoclinic-prismatic

Wyckoff_letters: e e e e e e e

Wyckoff_letters: a e e e


species: Cr W

Wyckoff_letters_orig: a h

Wyckoff_letters_orig: b e j

Wyckoff_letters: a h

Wyckoff_letters: b e j


Wyckoff_letters_orig: c i

Wyckoff_letters: c i


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: i i i i i

Wyckoff_letters_orig: i i i

Wyckoff_letters: f c f

Wyckoff_letters: f c


species: Ca Ni

aflow_prototype_params_list_relax: a c/a z3


species: K Pb

Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: Ca Tc

sg2:
Pnma #62
Pnma #62
Pnma #62


Wyckoff_letters_orig: c c


Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Ni W


species: Co Mg

crystal_class_orig: tetragonal-dipyramidal

crystal_class: tetragonal-dipyramidal


species: Hf Nb

sg2:
Pnnm #58
Immm #71
Immm #71


species: I Tc

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters_orig: a a a a a a

Wyckoff_letters_orig: a a a a

crystal_class: orthorhombic-pyramidal

Wyckoff_letters: a a a a a a

Wyckoff_letters: a a a a


species: K O


species: Ga Pt

Wyckoff_letters_orig: d f

Wyckoff_letters: d f


species: Co O

species_pp: Co O

Wyckoff_letters_orig: c c c

Wyckoff_letters: c c c


species: Li Ti


species: Cd O

species_pp: Cd O

Wyckoff_letters_orig: a b


species: Hf Ni


species: Cs Pb


species: Fe Li


species: Co Ta

Wyckoff_letters_orig: a c


species: Hg Ru


species: Ca O

crystal_class_orig: hexagonal-dipyramidal

crystal_class: hexagonal-dipyramidal


species: O Os


species: Co K


species: Ir Zn

species_pp: Ir Zn

Wyckoff_letters_orig: d g

Wyckoff_letters: d g


species: Hg Ta


species: La Ru


species: I Nb

Wyckoff_letters_orig: c d d

Wyckoff_letters_orig: a d

Wyckoff_letters: c d d

Wyckoff_letters: a d


species: K Mg

Wyckoff_letters: c c


species: O W

Wyckoff_letters_orig: a a

Wyckoff_letters: a a


species: Mn Ni


species: Fe K

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Cr K


species: Mn Nb

aflow_prototype_params_list_relax: a c/a x2


species: O Zn


species: Li Zn

Wyckoff_letters_orig: a e

Wyckoff_letters: a e


species: Co O

sg:
Cc #9
Cc #9
Cc #9

sg2:
Cc #9
Cc #9
Cc #9

Wyckoff_letters_orig: a a a a a

crystal_class: monoclinic-domatic

Wyckoff_letters: a a a a a


species: O V

Wyckoff_letters: a c


species: Mn O


species: Ta Zr


crystal_class_orig: monoclinic-prismatic


species: O Rb

Wyckoff_letters_orig: i i

Wyckoff_letters: i i


Wyckoff_letters: a b

aflow_prototype_params_list_relax: a c/a x3


species: Pb Rb

crystal_class_orig: dihexagonal-dipyramidal


species: Co V


species: Co W

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

Wyckoff_letters_orig: b f

Wyckoff_letters: c e


species: Fe Mn


species: Co Zn

species_pp: Co Zn


species: Cr Fe

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Cr Ti


species: Cr W

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


sg2:
Immm #71
Immm #71
Immm #71


species: Cr Zn


species: Cu Ni

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Cu Zn


species: Fe Ni


species: Fe W


species: Mn Mo

crystal_class: tetrahedral


species: Ni W

crystal_class: ditrigonal-scalahedral


species: Co Fe


Wyckoff_letters_orig: c c


species: Co Mn


species: Cu Ti

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


Wyckoff_letters: d g


species: Cu V


species: Mo Ni


species: Mo W


species: Ti Zn


species: V W


species: V Zn


Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Cl Li


species: Hg Mg

Wyckoff_letters_orig: a c


species: Hg Rb

Wyckoff_letters: a d


species: Hg Se

species_pp: Hg Se


species: Hg Te

species_pp: Hg Te


species: Ca Cs

Wyckoff_letters: c c


species: Ca Rb


species: Ca Ta


species: Cs Li


species: Cs Mg


species: Cs Rb


species: Li Ta


species: Hg Li


species: Ca F

Wyckoff_letters_orig: d b i

Wyckoff_letters: c d


species: Cl Cs


species: Cl Nb

Wyckoff_letters_orig: i i i j j j j j j

Wyckoff_letters_orig: g j

Wyckoff_letters: i i i j j j j j j

Wyckoff_letters: g j


species: Cu Eu


species: Cr Tb

Wyckoff_letters_orig: a d

Wyckoff_letters_orig: g f

Wyckoff_letters: g f


species: Cu Ho

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Er Mn


species: Ce Zn

species_pp: Ce Zn


species: Co Dy


species: Mn Sm


species: O Pb

sg:
P4/ncc #130
Fmmm #69
Fmmm #69

Wyckoff_letters_orig: g g

Wyckoff_letters: g g


species: Cu Mn


species: Sm Zn


species: Yb Zn

species_pp: Yb Zn

Wyckoff_letters: a c


species: Ce Co

species_pp: Ce Co


Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: Co Nd

species_pp: Co Nd


species: Dy Ni


species: Dy Zn


species: Nd Pm

species_pp: Nd Pm


species: Nd Zn

species_pp: Nd Zn

Wyckoff_letters_orig: g h

Wyckoff_letters: g h


species: Ni Sm


species: Ni Yb


species: Pr Ti


species: Ga I

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e e


species: Hg I

species_pp: Hg I


species: I Ni

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


species: Cs I


species: I In


species: Co Pt

species_pp: Co Pt


species: Hg La

species_pp: Hg La

sg:
Pnma #62
Pnma #62
Pnma #62


species: Pd Tc


species: Pd Zr


species: Pt Y

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ru Ti

sg2:
Pmmn #59
Pmmn #59
Pmmn #59


species: Ir Mn


species: Pt Ru


species: Ag Tc


species: As Mg


species: Cl Ge

crystal_class_orig: ditrigonal-pyramidal

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

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


species: Co Gd

species_pp: Co Gd


species: Hf W

Wyckoff_letters_orig: f g h

Wyckoff_letters_orig: e f

Wyckoff_letters: f g h

Wyckoff_letters: e f


species: Pt V


species: Al N

species_pp: Al N


species: Hf Os


species: Hf Rh


species: Rh Ta

sg2:
Pnnm #58
Pnnm #58
Immm #71


species: Cd La

species_pp: Cd La


species: Cd Ti


species: Cu Hg


species: Hf Zn


species: Hg Pd


species: La Rh


species: Ta Ti


species: Cu Pm


species: Pd Sc

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


species: Cr Hf


species: Co I

species_pp: Co I


crystal_class_orig: dihexagonal-pyramidal

crystal_class: dihexagonal-pyramidal


species: Cr I


Wyckoff_letters_orig: a a

Wyckoff_letters_orig: a a a a a a


sg:
Pbcn #60
Cmcm #63
Cmcm #63

Wyckoff_letters_orig: d d d

crystal_class: orthorhombic-bipyramidal

Wyckoff_letters: d d d


species: Fe I

Wyckoff_letters_orig: c c


species: I K


species: I Mg


Wyckoff_letters_orig: a e

Wyckoff_letters: a e


Wyckoff_letters_orig: e e e e e

Wyckoff_letters: e e e e e


Wyckoff_letters_orig: c c d e

Wyckoff_letters: c c d e


species: I Ni

sg2:
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

Wyckoff_site_symmetries: mmm mmm mmm 2mm

Wyckoff_site_symmetries: mmm mmm

aflow_prototype_params_list_relax: a b/a c/a x6


species: I Zr

crystal_class_orig: triclinic-pinacoidal

Wyckoff_letters_orig: i i i

crystal_class: triclinic-pinacoidal

Wyckoff_letters: i i i


species: Cd I

species_pp: Cd I


species: I Sn

species_pp: I Sn

Wyckoff_letters_orig: a e i

Wyckoff_letters: a b i


Wyckoff_letters: a a


species: I Sb

species_pp: I Sb


species: Re Ru

crystal_class_orig: ditetragonal-dipyramidal

Wyckoff_letters_orig: c d e

Wyckoff_letters: c d e


species: Cu I

Wyckoff_letters_orig: c d

Wyckoff_letters: c d


crystal_class_orig: monoclinic-sphenoidal

Wyckoff_letters_orig: a c c

Wyckoff_letters_orig: b c c c

crystal_class: monoclinic-sphenoidal

Wyckoff_letters: a c c

Wyckoff_letters: b c c c


species: Co Pt


species: Ni Ru


species: Os W

Wyckoff_letters_orig: e e

Wyckoff_letters: e e


species: Nb Re

sg2:
Cmcm #63
Cmcm #63
Cmcm #63

crystal_class_orig: orthorhombic-bipyramidal


species: Ni Rh


species: Pd Tc

Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Cd Co

species_pp: Cd Co


species: Ag Pd


species: Ir Nb


species: Cd Mn

Wyckoff_letters_orig: a i

Wyckoff_letters: a i


species: Fe Ta


species: Cr Os

Wyckoff_letters_orig: b e

Wyckoff_letters: b e


species: Pt Sc


species: Re Y


species: Rh Y


species: Ta V


species: Ta Zr


species: Nb Ti

Wyckoff_letters_orig: b f

Wyckoff_letters: b f

aflow_prototype_params_list_relax: a b/a c/a


species: Nb Zr


species: Ta W


species: Er Zn


species: Sm Sn


species: Tc Zr


species: Co Pt


species: Ag Zr


species: Sc Ti


species: Hg Sc

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Re Ti


species: Rh Ti

Wyckoff_letters_orig: c f

Wyckoff_letters: c f


species: Pd Se

Wyckoff_letters_orig: e e f

Wyckoff_letters: e e f


species: Cu Hg


species: Cu K


species: F V

crystal_class_orig: rhombohedral

crystal_class: rhombohedral


species: Fe Li


species: O Pt

species_pp: O Pt

crystal_class_orig: hexagonal-trapezoidal

crystal_class: hexagonal-trapezoidal


Wyckoff_letters_orig: a b

Wyckoff_letters: a b


species: Li Ni

crystal_class_orig: hexoctahedral


species: Cl Cu

crystal_class_orig: diploidal

crystal_class: diploidal


species: Fe Mg

crystal_class: ditetragonal-dipyramidal


species: O Sc

crystal_class_orig: monoclinic-domatic

Wyckoff_letters_orig: a a

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


species: H Li


species: I V


species: Er P


species: F Zn

species_pp: F Zn

crystal_class_orig: orthorhombic-sphenoidal


species: O Ti

crystal_class: dihexagonal-dipyramidal


species: Hg W


species: Hg Os

Wyckoff_letters_orig: h i

Wyckoff_letters: h i


species: Fe Tc

crystal_class_orig: tetrahedral


species: Co Ru

Wyckoff_letters_orig: a h

Wyckoff_letters: a h


species: Nb Ta


species: Co Hg

species_pp: Co Hg

crystal_class: hexoctahedral


species: Cr S

crystal_class_orig: ditrigonal-scalahedral

Wyckoff_letters_orig: b c f

Wyckoff_letters: b c f


species: I Mn

sg2:
Pbca #61
Pbca #61
Pbca #61

Wyckoff_letters_orig: c c

Wyckoff_letters: c c


species: Ni O

Wyckoff_letters_orig: a b b


species: Cr F

crystal_class_orig: orthorhombic-pyramidal

Wyckoff_letters: a a


species: Ca Mg

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

aflow_prototype_params_list_relax: a b/a c/a x2


species: I K


species: Ca Li


species: O Ru


species: Se Sn

species_pp: Se Sn

sg:
Pnma #62
Cmce #64
Cmce #64

sg2:
Pnma #62
Pnma #62
Cmce #64


species: I O

species_pp: I O

crystal_class_orig: monoclinic-prismatic

Wyckoff_letters_orig: i i

crystal_class: monoclinic-prismatic

Wyckoff_letters: i i


species: O Zr

Wyckoff_letters_orig: e e


species: Ca F


species: O Si

species_pp: O Si

Wyckoff_letters_orig: e e e e

Wyckoff_letters: e e e e


species: O V

crystal_class_orig: hexagonal-dipyramidal

Wyckoff_letters_orig: h h

Wyckoff_letters: h h


sg2:
Pbcn #60
Pbcn #60
Pbcn #60

Wyckoff_letters_orig: d d d

Wyckoff_letters: d d d


species: O Pb

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


species: Ca O


species: Li Ni

crystal_class_orig: dihexagonal-dipyramidal


species: Ca Ti

Wyckoff_letters_orig: a f

Wyckoff_letters: a f


species: Bi Sc


species: Cr Li

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Fe K

Wyckoff_letters_orig: b d

Wyckoff_letters: b d


species: Hg N

species_pp: Hg N

Wyckoff_letters_orig: e f

Wyckoff_letters: e f


species: La W

Wyckoff_letters_orig: a e h

Wyckoff_letters_orig: b j

Wyckoff_letters: a e h

Wyckoff_letters: b j


species: Mg Zn

Wyckoff_letters_orig: a c i i i i i j j

Wyckoff_letters: a c i i i i i j j


species: Fe P


species: B O

Wyckoff_letters_orig: e e e

Wyckoff_letters: e e

Wyckoff_letters: e e e


species: O Zn

species_pp: O Zn

Wyckoff_letters_orig: a i i i i

Wyckoff_letters_orig: i i i

Wyckoff_letters: a i i i i

Wyckoff_letters: i i i


species: Pd Te

Wyckoff_letters_orig: c f f f

Wyckoff_letters: c f f f


species: Er Rh

Wyckoff_letters_orig: c g

Wyckoff_letters: c g


species: Ca Cr


species: Li O


species: Ir O

species_pp: Ir O

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: N S

species_pp: N S

Wyckoff_letters_orig: f f f

Wyckoff_letters_orig: e f f

Wyckoff_letters: f f f

Wyckoff_letters: e f f


species: Pb Se

crystal_class_orig: ditrigonal-dipyramidal

Wyckoff_letters_orig: a f h


Wyckoff_letters_orig: a d

Wyckoff_letters: a d


species: Li Ni


species: Cu Ru


species: O V

Wyckoff_letters_orig: e e

Wyckoff_letters_orig: a b


species: Ca K

Wyckoff_letters_orig: d e

Wyckoff_letters: d e


species: F Zn

Wyckoff_letters: a b


species: Ca Ni


species: Cu Pt


species: Ca Ti

Wyckoff_letters_orig: a c

Wyckoff_letters: a c


species: Cu O


species: I V


species: Ca Tc

Wyckoff_letters_orig: g h

Wyckoff_letters: g h

aflow_prototype_params_list_relax: a c/a x4


species: Pd Pt


species: Rh Si

Wyckoff_letters_orig: c c h h h h h h i i

Wyckoff_letters: c c h h h h h h i i


species: Co Hg

Wyckoff_letters_orig: b c

Wyckoff_letters: b c


species: Ru Ta


species: Ge O

Wyckoff_letters_orig: c c

Wyckoff_letters: c c