Database
stringclasses 3
values | Material ID
stringlengths 4
28
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 761
8.78k
|
|---|---|---|---|
OQMD
|
379830
|
ScSbAs2
|
data_[Sc4Sb4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9898]
_cell_length_b [6.9898]
_cell_length_c [6.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScSbAs2]
_chemical_formula_sum '[Sc4 Sb4 As8]'
_cell_volume [341.4999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
As As2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
dlaNhLTI_m2uPlTG0jv76ntvGtaL
|
Ga2CoSn
|
data_[Ga4Co2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4371]
_cell_length_b [4.9510]
_cell_length_c [8.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ga2CoSn]
_chemical_formula_sum '[Ga4 Co2 Sn2]'
_cell_volume [140.9501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.9751 1
Ga Ga1 2 0.0000 0.5000 0.7386 1
Co Co2 2 0.0000 0.5000 0.2646 1
Sn Sn3 2 0.0000 0.0000 0.5217 1
]
|
OQMD
|
1117264
|
Mg2ScIr
|
data_[Mg8Sc4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5813]
_cell_length_b [6.5813]
_cell_length_c [6.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mg2ScIr]
_chemical_formula_sum '[Mg8 Sc4 Ir4]'
_cell_volume [285.0589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
Sc Sc2 4 0.2500 0.2500 0.2500 1
Ir Ir3 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
GkVk8mpvV_kY5c37NlV3W99pn-Ya
|
NbInGaPt
|
data_[Nb4In4Ga4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5585]
_cell_length_b [6.5585]
_cell_length_c [6.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbInGaPt]
_chemical_formula_sum '[Nb4 In4 Ga4 Pt4]'
_cell_volume [282.1059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
In In1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.2500 0.2500 0.7500 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
318791
|
Ac3Sn
|
data_[Ac6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6015]
_cell_length_b [7.6015]
_cell_length_c [5.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ac3Sn]
_chemical_formula_sum '[Ac6 Sn2]'
_cell_volume [300.2076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 6 0.1755 0.3510 0.2500 1
Sn Sn1 2 0.3333 0.6667 0.7500 1
]
|
NOMAD
|
XfWp4wd5WUdvPVb-o9AvTtUoVT0h
|
FeW2Cl
|
data_[Fe2W4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2210]
_cell_length_b [8.1540]
_cell_length_c [2.7677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [FeW2Cl]
_chemical_formula_sum '[Fe2 W4 Cl2]'
_cell_volume [117.8277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.5000 1
W W1 4 0.2500 0.2500 0.0000 1
Cl Cl2 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
9g5Ob-rnvnpNwtViww62DR54cokW
|
AgBiCl
|
data_[Ag4Bi4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9511]
_cell_length_b [6.9511]
_cell_length_c [6.9511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AgBiCl]
_chemical_formula_sum '[Ag4 Bi4 Cl4]'
_cell_volume [335.8586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
J1J63iZwvGAG-iK_eLdifguknIzE
|
TaIn2Co
|
data_[Ta2In4Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7199]
_cell_length_b [8.5971]
_cell_length_c [2.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaIn2Co]
_chemical_formula_sum '[Ta2 In4 Co2]'
_cell_volume [144.6677]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.5000 1
In In1 4 0.2500 0.2500 0.0000 1
Co Co2 2 0.0000 0.5000 0.5000 1
]
|
NOMAD
|
O2OZin2rlFOk0-tkb0-0wktGwEXn
|
CaTiBiIr
|
data_[Ca4Ti4Bi4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8977]
_cell_length_b [6.8977]
_cell_length_c [6.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaTiBiIr]
_chemical_formula_sum '[Ca4 Ti4 Bi4 Ir4]'
_cell_volume [328.1775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
Ir Ir3 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
zd_VDjZtoohIDPJBBmi0DYKvIbZ8
|
InNiBr
|
data_[In4Ni4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.1728]
_cell_length_b [5.4679]
_cell_length_c [11.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [InNiBr]
_chemical_formula_sum '[In4 Ni4 Br4]'
_cell_volume [263.3248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.7038 1
Ni Ni1 4 0.0000 0.0000 0.3292 1
Br Br2 4 0.0000 0.0000 0.9670 1
]
|
NOMAD
|
5dUL1Ml_UBrtZZ74EcZsyATBytOi
|
Mg2PdPt
|
data_[Mg2Pd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0130]
_cell_length_b [3.0130]
_cell_length_c [7.7400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Mg2PdPt]
_chemical_formula_sum '[Mg2 Pd1 Pt1]'
_cell_volume [70.2657]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.9574 1
Mg Mg1 1 0.5000 0.5000 0.2920 1
Pd Pd2 1 0.0000 0.0000 0.5015 1
Pt Pt3 1 0.5000 0.5000 0.7491 1
]
|
OQMD
|
696218
|
CuHgBiIr
|
data_[Cu4Hg4Bi4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7234]
_cell_length_b [6.7234]
_cell_length_c [6.7234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuHgBiIr]
_chemical_formula_sum '[Cu4 Hg4 Bi4 Ir4]'
_cell_volume [303.9253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Ir Ir3 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
NFCjSc7xo86bLljI3wyI_uzY5dlq
|
BaReB2
|
data_[Ba4Re4B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3683]
_cell_length_b [6.3683]
_cell_length_c [6.3683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaReB2]
_chemical_formula_sum '[Ba4 Re4 B8]'
_cell_volume [258.2691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Re Re1 4 0.2500 0.2500 0.2500 1
B B2 4 0.0000 0.0000 0.0000 1
B B3 4 0.2500 0.2500 0.7500 1
]
|
MP
|
mp-558660
|
Mg2BiPO6
|
data_[Mg8Bi4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1147]
_cell_length_b [5.3373]
_cell_length_c [7.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2BiPO6]
_chemical_formula_sum '[Mg8 Bi4 P4 O24]'
_cell_volume [510.9491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0953 0.7500 0.3016 1
Mg Mg1 4 0.0998 0.7500 0.6942 1
Bi Bi2 4 0.0960 0.2500 0.0065 1
P P3 4 0.1985 0.2500 0.4905 1
O O4 8 0.0033 0.5007 0.8271 1
O O5 8 0.1251 0.0075 0.4980 1
O O6 4 0.2217 0.7500 0.1415 1
O O7 4 0.2402 0.7500 0.8198 1
]
|
NOMAD
|
UoC_LQVci2Iyzc2WG612JfRpO4db
|
SrTaTlRe
|
data_[Sr4Ta4Tl4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9478]
_cell_length_b [6.9478]
_cell_length_c [6.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrTaTlRe]
_chemical_formula_sum '[Sr4 Ta4 Tl4 Re4]'
_cell_volume [335.3846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Ta Ta1 4 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Re Re3 4 0.2500 0.2500 0.7500 1
]
|
OQMD
|
1494301
|
Nd2SmAl7Au2
|
data_[Nd6Sm3Al21Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6554]
_cell_length_b [5.6554]
_cell_length_c [26.5277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2SmAl7Au2]
_chemical_formula_sum '[Nd6 Sm3 Al21 Au6]'
_cell_volume [734.7902]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.0000 0.0000 0.1421 1
Sm Sm1 3 0.0000 0.0000 0.0000 1
Al Al2 18 0.0090 0.5045 0.9183 1
Al Al3 3 -0.0000 -0.0000 0.5000 1
Au Au4 6 0.0000 0.0000 0.3366 1
]
|
NOMAD
|
zAzjYH7qcsVsHlfZlw9CApjGEytY
|
Bi2IrCl
|
data_[Bi4Ir2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.5218]
_cell_length_b [4.7788]
_cell_length_c [9.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Bi2IrCl]
_chemical_formula_sum '[Bi4 Ir2 Cl2]'
_cell_volume [196.9565]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.0000 0.0717 1
Bi Bi1 2 0.0000 0.5000 0.7345 1
Ir Ir2 2 0.0000 0.5000 0.2469 1
Cl Cl3 2 0.0000 0.0000 0.4470 1
]
|
OQMD
|
452479
|
CeOsRh2
|
data_[Ce4Os4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Os 2.2000 1.3000 0.6730
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5856]
_cell_length_b [6.5856]
_cell_length_c [6.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeOsRh2]
_chemical_formula_sum '[Ce4 Os4 Rh8]'
_cell_volume [285.6121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1
Os Os1 4 0.0000 0.0000 0.0000 1
Rh Rh2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
jMISVQfFgADQoqxFPVfB6ZTp1s34
|
MnBeCl2
|
data_[Mn2Be2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.4569]
_cell_length_b [3.4569]
_cell_length_c [11.9651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MnBeCl2]
_chemical_formula_sum '[Mn2 Be2 Cl4]'
_cell_volume [142.9832]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Be Be1 2 0.0000 0.5000 0.2500 1
Cl Cl2 2 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.0000 0.5000 0.7500 1
]
|
OQMD
|
780559
|
HfAlZnCr
|
data_[Hf4Al4Zn4Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3738]
_cell_length_b [6.3738]
_cell_length_c [6.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfAlZnCr]
_chemical_formula_sum '[Hf4 Al4 Zn4 Cr4]'
_cell_volume [258.9401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.0000 0.5000 1
Cr Cr3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1750512
|
Ti3Te2(BrO3)2
|
data_[Ti6Te4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0452]
_cell_length_b [6.4381]
_cell_length_c [8.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3Te2(BrO3)2]
_chemical_formula_sum '[Ti6 Te4 Br4 O12]'
_cell_volume [503.8399]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0821 0.0000 0.4023 1
Ti Ti1 2 0.0000 0.5000 0.5000 1
Te Te2 4 0.0999 0.5000 0.1427 1
Br Br3 4 0.2472 0.5000 0.7751 1
O O4 8 0.0757 0.2998 0.3808 1
O O5 4 0.1130 0.0000 0.6311 1
]
|
NOMAD
|
4rqphuJ5jHtwYXo7l-ezgT9sW4V0
|
Ga2Fe
|
data_[Ga4Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.0952]
_cell_length_b [3.0952]
_cell_length_c [8.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga2Fe]
_chemical_formula_sum '[Ga4 Fe2]'
_cell_volume [79.7765]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.3424 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
]
|
OQMD
|
781257
|
MgCrGeOs
|
data_[Mg4Cr4Ge4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0887]
_cell_length_b [6.0887]
_cell_length_c [6.0887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgCrGeOs]
_chemical_formula_sum '[Mg4 Cr4 Ge4 Os4]'
_cell_volume [225.7188]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.2500 0.2500 0.2500 1
Os Os3 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
z0P1zjxorsAsqEHKqBXFyx6bA0fR
|
NbCrCdRh
|
data_[Nb4Cr4Cd4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3430]
_cell_length_b [6.3430]
_cell_length_c [6.3430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbCrCdRh]
_chemical_formula_sum '[Nb4 Cr4 Cd4 Rh4]'
_cell_volume [255.2005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
Rh Rh3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
307713
|
YbNb
|
data_[Yb1Nb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6219]
_cell_length_b [3.6219]
_cell_length_c [3.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbNb]
_chemical_formula_sum '[Yb1 Nb1]'
_cell_volume [47.5131]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
L5qNLReorBrSXoC1OO_U853Y1K_S
|
AlWSe
|
data_[Al1W1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5205]
_cell_length_b [4.5205]
_cell_length_c [2.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [AlWSe]
_chemical_formula_sum '[Al1 W1 Se1]'
_cell_volume [50.1971]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
W W1 1 0.3333 0.6667 0.5000 1
Se Se2 1 0.6667 0.3333 0.5000 1
]
|
OQMD
|
1739995
|
K2NaAs2Ru
|
data_[K8Na4As8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7390]
_cell_length_b [15.1424]
_cell_length_c [6.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaAs2Ru]
_chemical_formula_sum '[K8 Na4 As8 Ru4]'
_cell_volume [630.1418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2357 0.1756 0.0000 1
Na Na1 4 0.0000 0.0000 0.2500 1
As As2 8 0.1943 0.4070 0.0000 1
Ru Ru3 4 0.0000 0.5000 0.2500 1
]
|
NOMAD
|
i21Ydv2L82L6rK4tewE-aL939WB5
|
Mn2Tc
|
data_[Mn2Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3023]
_cell_length_b [4.3023]
_cell_length_c [2.7531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mn2Tc]
_chemical_formula_sum '[Mn2 Tc1]'
_cell_volume [50.9582]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.5000 1
Tc Tc1 1 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
KYthc4d6dKgPgSTwzRZridpUm_8x
|
Tc2POs
|
data_[Tc4P2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1665]
_cell_length_b [2.8577]
_cell_length_c [4.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tc2POs]
_chemical_formula_sum '[Tc4 P2 Os2]'
_cell_volume [114.3894]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 4 0.2273 0.0000 0.2435 1
P P1 2 0.0000 0.0000 0.5000 1
Os Os2 2 0.0000 0.5000 0.0000 1
]
|
NOMAD
|
m253Lrc6gd6GXgNugB10SJIURnpL
|
SnGeAs2
|
data_[Sn2Ge2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9882]
_cell_length_b [3.6644]
_cell_length_c [5.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SnGeAs2]
_chemical_formula_sum '[Sn2 Ge2 As4]'
_cell_volume [180.2500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.2473 0.5000 0.2235 1
Ge Ge1 2 0.0205 0.5000 0.5773 1
As As2 2 0.2468 0.0000 0.7620 1
As As3 2 0.4854 0.5000 0.9372 1
]
|
MP
|
mp-1209008
|
ScS2NO8
|
data_[Sc1S2N1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.0821]
_cell_length_b [5.0821]
_cell_length_c [8.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [ScS2NO8]
_chemical_formula_sum '[Sc1 S2 N1 O8]'
_cell_volume [193.4353]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2109 1
N N2 1 0.0000 0.0000 0.5000 1
O O3 6 0.0946 0.3662 0.1486 1
O O4 2 0.3333 0.6667 0.3784 1
]
|
OQMD
|
1564061
|
YbSiPRh2
|
data_[Yb2Si2P2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0485]
_cell_length_b [4.0485]
_cell_length_c [9.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [YbSiPRh2]
_chemical_formula_sum '[Yb2 Si2 P2 Rh4]'
_cell_volume [161.2836]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 2 0.0000 0.0000 0.9989 1
Si Si1 2 0.0000 0.0000 0.6199 1
P P2 2 0.0000 0.0000 0.3800 1
Rh Rh3 4 0.0000 0.5000 0.2506 1
]
|
MP
|
mp-754054
|
Li2VCrO4
|
data_[Li2V1Cr1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1315]
_cell_length_b [2.9665]
_cell_length_c [5.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2VCrO4]
_chemical_formula_sum '[Li2 V1 Cr1 O4]'
_cell_volume [74.5115]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.0000 1
V V2 1 0.0000 0.0000 0.5000 1
Cr Cr3 1 0.5000 0.5000 0.5000 1
O O4 2 0.2451 0.5000 0.7280 1
O O5 2 0.2614 0.0000 0.2708 1
]
|
NOMAD
|
-OFGFZDSl3pg373LeAWn4lWrPAUd
|
KHfCrTc
|
data_[K4Hf4Cr4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6189]
_cell_length_b [6.6189]
_cell_length_c [6.6189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KHfCrTc]
_chemical_formula_sum '[K4 Hf4 Cr4 Tc4]'
_cell_volume [289.9747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.7500 1
Tc Tc3 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
eZanz6lwDykamhr5awihXvUaCjpI
|
Mn2TlSe
|
data_[Mn4Tl2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2004]
_cell_length_b [4.5002]
_cell_length_c [10.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Mn2TlSe]
_chemical_formula_sum '[Mn4 Tl2 Se2]'
_cell_volume [156.9739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0485 1
Mn Mn1 2 0.0000 0.5000 0.7727 1
Tl Tl2 2 0.0000 0.5000 0.2243 1
Se Se3 2 0.0000 0.0000 0.4545 1
]
|
NOMAD
|
c0xKKM7gRawkhAQjOmKuJEDSykTn
|
Y2BAs
|
data_[Y4B2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4509]
_cell_length_b [7.0555]
_cell_length_c [3.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y2BAs]
_chemical_formula_sum '[Y4 B2 As2]'
_cell_volume [160.7360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.0000 1
B B1 2 0.0000 0.5000 0.5000 1
As As2 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
996982
|
LiSnGeRh
|
data_[Li4Sn4Ge4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3925]
_cell_length_b [6.3925]
_cell_length_c [6.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiSnGeRh]
_chemical_formula_sum '[Li4 Sn4 Ge4 Rh4]'
_cell_volume [261.2291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.2500 0.2500 0.7500 1
Rh Rh3 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
xViIpv8ZbFWUI1nm6wydZRFQS36k
|
NaTcPb2
|
data_[Na2Tc2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tc 1.9000 1.3500 0.7417
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1069]
_cell_length_b [3.3835]
_cell_length_c [6.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaTcPb2]
_chemical_formula_sum '[Na2 Tc2 Pb4]'
_cell_volume [198.3329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1
Tc Tc1 2 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.2341 0.5000 0.7044 1
]
|
NOMAD
|
ieMVYZ7TMHaN4-2BFnh_G9Nrffvd
|
TlBiB2
|
data_[Tl2Bi2B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9645]
_cell_length_b [7.0987]
_cell_length_c [3.4988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlBiB2]
_chemical_formula_sum '[Tl2 Bi2 B4]'
_cell_volume [155.1943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.5000 1
Bi Bi1 2 0.0000 0.0000 0.5000 1
B B2 4 0.2500 0.2500 0.0000 1
]
|
OQMD
|
1382643
|
ErHO2
|
data_[Er2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4253]
_cell_length_b [4.7599]
_cell_length_c [5.3766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ErHO2]
_chemical_formula_sum '[Er2 H2 O4]'
_cell_volume [87.6598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.7248 0.9978 1
H H1 2 0.0000 0.8012 0.4785 1
O O2 2 0.0000 0.5185 0.6358 1
O O3 2 0.0000 0.9788 0.3698 1
]
|
NOMAD
|
jQYnkUrYJIqCpAhOyNiub5pwJqX3
|
Ca2TiTc
|
data_[Ca4Ti2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7448]
_cell_length_b [10.2287]
_cell_length_c [2.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2TiTc]
_chemical_formula_sum '[Ca4 Ti2 Tc2]'
_cell_volume [173.2564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.0000 1
Ti Ti1 2 0.0000 0.5000 0.5000 1
Tc Tc2 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
Brot0owg_ytz9Qk82qVjl31v-bEs
|
La2MnHg
|
data_[La2Mn1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5561]
_cell_length_b [3.5561]
_cell_length_c [7.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La2MnHg]
_chemical_formula_sum '[La2 Mn1 Hg1]'
_cell_volume [96.4988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.9844 1
La La1 1 0.5000 0.5000 0.2982 1
Mn Mn2 1 0.0000 0.0000 0.5119 1
Hg Hg3 1 0.5000 0.5000 0.7055 1
]
|
NOMAD
|
2gCQYCLLR7ZEpcwJGkkZ08js3V5o
|
ScTePt2
|
data_[Sc2Te2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1396]
_cell_length_b [4.1396]
_cell_length_c [8.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ScTePt2]
_chemical_formula_sum '[Sc2 Te2 Pt4]'
_cell_volume [147.8879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.5000 1
Te Te1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.5000 0.2500 1
]
|
NOMAD
|
57qFTXHXC442iqzdrj-QyhApm1aL
|
CaYHfMo
|
data_[Ca4Y4Hf4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1933]
_cell_length_b [7.1933]
_cell_length_c [7.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaYHfMo]
_chemical_formula_sum '[Ca4 Y4 Hf4 Mo4]'
_cell_volume [372.2128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Hf Hf2 4 0.0000 0.0000 0.5000 1
Mo Mo3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
479038
|
TbFeB2
|
data_[Tb4Fe4B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7648]
_cell_length_b [5.7648]
_cell_length_c [5.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbFeB2]
_chemical_formula_sum '[Tb4 Fe4 B8]'
_cell_volume [191.5807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
B B2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
S9MPJRnSD_mq1qABlI7d2s4n5w76
|
NaCa2Mn
|
data_[Na1Ca2Mn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7503]
_cell_length_b [3.7503]
_cell_length_c [9.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NaCa2Mn]
_chemical_formula_sum '[Na1 Ca2 Mn1]'
_cell_volume [127.8245]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.7006 1
Ca Ca1 1 0.0000 0.0000 0.9965 1
Ca Ca2 1 0.5000 0.5000 0.3049 1
Mn Mn3 1 0.0000 0.0000 0.4980 1
]
|
NOMAD
|
ad3bEBt9yZbB7PqEpe9ZCMEh4rUZ
|
XCsF7
|
# NOMAD Entry ad3bEBt9yZbB7PqEpe9ZCMEh4rUZ Cs4F28X4 Cs4F28X4 P2_13
# generated using pymatgen
data_XCsF7
_symmetry_space_group_name_H-M P2_13
_cell_length_a 8.23097599
_cell_length_b 8.23097599
_cell_length_c 8.23097599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 198
_chemical_formula_structural XCsF7
_chemical_formula_sum 'X4 Cs4 F28'
_cell_volume 557.64011042
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 'z, x, y'
6 'z+1/2, -x+1/2, -y'
7 '-z, x+1/2, -y+1/2'
8 '-z+1/2, -x, y+1/2'
9 'y, z, x'
10 '-y, z+1/2, -x+1/2'
11 '-y+1/2, -z, x+1/2'
12 'y+1/2, -z+1/2, -x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
X0+ X0 4 0.09796752 0.59796752 0.90203248 1
Cs Cs1 4 0.10322928 0.10322928 0.10322928 1
F F2 12 0.08964788 0.83991798 0.84372627 1
F F3 12 0.11538007 0.70089645 0.12924394 1
F F4 4 0.05117458 0.94882542 0.44882542 1
|
MP
|
mp-571055
|
Fe11Mo6C5
|
data_[Fe22Mo12C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9873]
_cell_length_b [7.6542]
_cell_length_c [6.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe11Mo6C5]
_chemical_formula_sum '[Fe22 Mo12 C10]'
_cell_volume [474.3964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1422 0.3343 0.3734 1
Fe Fe1 4 0.0000 0.1649 0.5000 1
Fe Fe2 4 0.1354 0.0000 0.3366 1
Fe Fe3 4 0.2367 0.0000 0.7950 1
Fe Fe4 2 0.0000 0.5000 0.0000 1
Mo Mo5 8 0.1156 0.1981 0.9605 1
Mo Mo6 4 0.1197 0.5000 0.7154 1
C C7 8 0.1991 0.2416 0.6933 1
C C8 2 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
5UhbFbvHVJP3bp5o-vh6g1mJxEZl
|
LiTl2Hg
|
data_[Li2Tl4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8312]
_cell_length_b [3.5168]
_cell_length_c [5.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTl2Hg]
_chemical_formula_sum '[Li2 Tl4 Hg2]'
_cell_volume [206.2085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2639 0.5000 0.2530 1
Tl Tl1 2 0.0266 0.0000 0.0327 1
Tl Tl2 2 0.2444 0.0000 0.7399 1
Hg Hg3 2 0.4650 0.0000 0.4745 1
]
|
OQMD
|
1112671
|
Al2ZnFe
|
data_[Al8Zn4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9969]
_cell_length_b [5.9969]
_cell_length_c [5.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Al2ZnFe]
_chemical_formula_sum '[Al8 Zn4 Fe4]'
_cell_volume [215.6656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.2500 0.2500 0.2500 1
Zn Zn2 4 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
dOAYm3dXId4eLNvepq3K7B4v0r5Q
|
HfZr2B
|
data_[Hf1Zr2B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1768]
_cell_length_b [3.1768]
_cell_length_c [7.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HfZr2B]
_chemical_formula_sum '[Hf1 Zr2 B1]'
_cell_volume [72.9047]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.5000 0.5000 0.6910 1
Zr Zr1 1 0.0000 0.0000 0.9919 1
Zr Zr2 1 0.5000 0.5000 0.3069 1
B B3 1 0.0000 0.0000 0.5102 1
]
|
OQMD
|
865306
|
BaCeTc
|
data_[Ba4Ce4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2023]
_cell_length_b [7.2023]
_cell_length_c [7.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaCeTc]
_chemical_formula_sum '[Ba4 Ce4 Tc4]'
_cell_volume [373.6083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ce Ce1 4 0.2500 0.2500 0.7500 1
Tc Tc2 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
AWUxQJQperCVoSqj3x4EbckLUYSo
|
HfTe2P
|
data_[Hf1Te2P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5456]
_cell_length_b [3.5456]
_cell_length_c [8.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HfTe2P]
_chemical_formula_sum '[Hf1 Te2 P1]'
_cell_volume [101.7383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.5657 1
Te Te1 1 0.0000 0.0000 0.9290 1
Te Te2 1 0.5000 0.5000 0.3362 1
P P3 1 0.5000 0.5000 0.6691 1
]
|
NOMAD
|
BGvGOt71Q5Z76tIJ7qXvfILYSB52
|
Sb2As
|
data_[Sb8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7677]
_cell_length_b [16.3013]
_cell_length_c [4.9946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sb2As]
_chemical_formula_sum '[Sb8 As4]'
_cell_volume [306.7567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.0638 0.7500 1
Sb Sb1 4 0.0000 0.2187 0.2500 1
As As2 4 0.0000 0.4102 0.7500 1
]
|
OQMD
|
1135632
|
SbAs2Ru
|
data_[Sb4As8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6366]
_cell_length_b [6.6366]
_cell_length_c [6.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SbAs2Ru]
_chemical_formula_sum '[Sb4 As8 Ru4]'
_cell_volume [292.3039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2500 0.2500 0.2500 1
As As1 4 0.0000 0.0000 0.5000 1
As As2 4 0.2500 0.2500 0.7500 1
Ru Ru3 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
q87ULBiEI9HrSPGTMB2gJNhMoOSf
|
CdIn2Mo
|
data_[Cd2In4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1870]
_cell_length_b [4.1870]
_cell_length_c [9.1570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CdIn2Mo]
_chemical_formula_sum '[Cd2 In4 Mo2]'
_cell_volume [160.5326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.5000 0.2500 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
Jr75G80xefbHp_yeMrZ1b45KQ5ag
|
CaCd2Te
|
data_[Ca1Cd2Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1070]
_cell_length_b [4.1070]
_cell_length_c [6.8174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaCd2Te]
_chemical_formula_sum '[Ca1 Cd2 Te1]'
_cell_volume [114.9943]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.7176 1
Cd Cd1 1 0.0000 0.0000 0.0477 1
Cd Cd2 1 0.5000 0.5000 0.1929 1
Te Te3 1 0.0000 0.0000 0.5418 1
]
|
OQMD
|
811260
|
ZrMnAlTc
|
data_[Zr4Mn4Al4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3219]
_cell_length_b [6.3219]
_cell_length_c [6.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrMnAlTc]
_chemical_formula_sum '[Zr4 Mn4 Al4 Tc4]'
_cell_volume [252.6680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Tc Tc3 4 0.2500 0.2500 0.7500 1
]
|
MP
|
mp-1246279
|
Zr7(Se2N)4
|
data_[Zr7Se8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0134]
_cell_length_b [7.7892]
_cell_length_c [8.0797]
_cell_angle_alpha [107.6205]
_cell_angle_beta [102.7423]
_cell_angle_gamma [100.0696]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr7(Se2N)4]
_chemical_formula_sum '[Zr7 Se8 N4]'
_cell_volume [396.2136]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.1058 0.6285 0.3487 1
Zr Zr1 1 0.2657 0.1044 0.5937 1
Zr Zr2 1 0.3890 0.7246 0.8900 1
Zr Zr3 1 0.6261 0.3586 0.1788 1
Zr Zr4 1 0.7413 0.8493 0.3429 1
Zr Zr5 1 0.8717 0.4830 0.6434 1
Zr Zr6 1 0.9931 0.9093 0.0694 1
Se Se7 1 0.2152 0.4391 0.5615 1
Se Se8 1 0.3109 0.0669 0.9337 1
Se Se9 1 0.3726 0.5798 0.1506 1
Se Se10 1 0.4759 0.8473 0.6034 1
Se Se11 1 0.5320 0.1635 0.3757 1
Se Se12 1 0.5957 0.4135 0.8345 1
Se Se13 1 0.9250 0.1379 0.6728 1
Se Se14 1 0.9452 0.2713 0.1106 1
N N15 1 0.0526 0.6888 0.8749 1
N N16 1 0.0659 0.8911 0.3315 1
N N17 1 0.6998 0.8459 0.0750 1
N N18 1 0.8203 0.5972 0.4091 1
]
|
OQMD
|
1718416
|
La2TaCoO6
|
data_[La6Ta3Co3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7741]
_cell_length_b [5.7741]
_cell_length_c [13.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La2TaCoO6]
_chemical_formula_sum '[La6 Ta3 Co3 O18]'
_cell_volume [383.7310]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.2547 1
Ta Ta1 3 -0.0000 0.0000 0.0000 1
Co Co2 3 0.0000 -0.0000 0.5000 1
O O3 18 0.0198 0.4186 0.7502 1
]
|
NOMAD
|
CIcHjbZ2oA6rlSfXfHrkvPprfCKi
|
LiMg2Rh
|
data_[Li1Mg2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2252]
_cell_length_b [4.4090]
_cell_length_c [4.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiMg2Rh]
_chemical_formula_sum '[Li1 Mg2 Rh1]'
_cell_volume [64.4752]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.0000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.5000 0.5000 1
Rh Rh3 1 0.5000 0.5000 0.0000 1
]
|
NOMAD
|
Gp7gNHkBUlLLQsDs5Cw6R3vVgTEB
|
Tl3Ag5
|
data_[Tl6Ag10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.4511]
_cell_length_b [9.1910]
_cell_length_c [4.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tl3Ag5]
_chemical_formula_sum '[Tl6 Ag10]'
_cell_volume [347.9123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2350 0.5000 1
Tl Tl1 2 0.0000 0.5000 0.0000 1
Ag Ag2 4 0.2456 0.0000 0.5000 1
Ag Ag3 4 0.2500 0.2500 0.0000 1
Ag Ag4 2 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
N5EydA4241fgbv6Yg17RBybzefRx
|
K2PtBr
|
data_[K4Pt2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.8952]
_cell_length_b [3.2340]
_cell_length_c [12.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [K2PtBr]
_chemical_formula_sum '[K4 Pt2 Br2]'
_cell_volume [240.4232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2432 1
K K1 2 0.5000 0.0000 0.0083 1
Pt Pt2 2 0.0000 0.0000 0.5032 1
Br Br3 2 0.5000 0.0000 0.7453 1
]
|
NOMAD
|
m7owoPBtXos63doGGwPIOrJ0v67m
|
FeSnAu4
|
data_[Fe4Sn4Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7998]
_cell_length_b [7.7998]
_cell_length_c [7.7998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [FeSnAu4]
_chemical_formula_sum '[Fe4 Sn4 Au16]'
_cell_volume [474.5090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.7500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Au Au2 16 0.1246 0.1246 0.3754 1
]
|
NOMAD
|
tdCWibeBgG9DUXq_84m6CKFVa0Cm
|
Cd2TeCl
|
data_[Cd2Te1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3004]
_cell_length_b [3.3004]
_cell_length_c [9.4961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cd2TeCl]
_chemical_formula_sum '[Cd2 Te1 Cl1]'
_cell_volume [103.4378]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0304 1
Cd Cd1 1 0.5000 0.5000 0.2609 1
Te Te2 1 0.5000 0.5000 0.7785 1
Cl Cl3 1 0.0000 0.0000 0.4302 1
]
|
OQMD
|
580400
|
LuUSi
|
data_[Lu4U4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6983]
_cell_length_b [6.6983]
_cell_length_c [6.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuUSi]
_chemical_formula_sum '[Lu4 U4 Si4]'
_cell_volume [300.5406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2500 0.2500 0.7500 1
U U1 4 0.2500 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1748027
|
BaAl2O3F2
|
data_[Ba1Al2O3F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.1698]
_cell_length_b [5.1698]
_cell_length_c [4.1809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaAl2O3F2]
_chemical_formula_sum '[Ba1 Al2 O3 F2]'
_cell_volume [96.7708]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Al Al1 2 0.3333 0.6667 0.0000 1
O O2 3 0.0000 0.6657 0.0000 1
F F3 2 0.3333 0.6667 0.5000 1
]
|
NOMAD
|
Zj9bos0C8Nn1HrHwqUy6Inr68a3k
|
LiB2Br
|
data_[Li3B6Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4790]
_cell_length_b [3.4790]
_cell_length_c [14.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiB2Br]
_chemical_formula_sum '[Li3 B6 Br3]'
_cell_volume [153.9621]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.3415 1
Br Br2 3 -0.0000 -0.0000 0.5000 1
]
|
NOMAD
|
fh5eaOwNo73wfAgmq08RMLPtyvDT
|
ReSi2Os
|
data_[Re2Si4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6767]
_cell_length_b [2.9603]
_cell_length_c [4.4124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReSi2Os]
_chemical_formula_sum '[Re2 Si4 Os2]'
_cell_volume [108.1614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.2476 0.5000 0.1854 1
Si Si1 2 0.2494 0.0000 0.7118 1
Si Si2 2 0.4997 0.5000 0.0375 1
Os Os3 2 0.0034 0.5000 0.5653 1
]
|
NOMAD
|
M5_3nKoyNcQyKi5zJjiT9ixeQKuN
|
CaCdIr2
|
data_[Ca2Cd2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4899]
_cell_length_b [2.9677]
_cell_length_c [5.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCdIr2]
_chemical_formula_sum '[Ca2 Cd2 Ir4]'
_cell_volume [149.4177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
Cd Cd1 2 0.0000 0.5000 0.0000 1
Ir Ir2 4 0.2465 0.0000 0.2058 1
]
|
NOMAD
|
yNzAWrHgXmpQKtGN5BJrysMbVczU
|
Ca2TcGe
|
data_[Ca4Tc2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.7285]
_cell_length_b [4.7285]
_cell_length_c [7.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ca2TcGe]
_chemical_formula_sum '[Ca4 Tc2 Ge2]'
_cell_volume [164.8480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.0000 0.5000 0.7500 1
Tc Tc2 2 0.0000 0.5000 0.2500 1
Ge Ge3 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
rH7GnSXjuvkS3dWCx9sVsRjFzK6P
|
MgZrMnBe
|
data_[Mg4Zr4Mn4Be4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3352]
_cell_length_b [6.3352]
_cell_length_c [6.3352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgZrMnBe]
_chemical_formula_sum '[Mg4 Zr4 Mn4 Be4]'
_cell_volume [254.2667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.7500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Be Be3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
474813
|
Lu2PaPd
|
data_[Lu8Pa4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pa 1.5000 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1352]
_cell_length_b [7.1352]
_cell_length_c [7.1352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Lu2PaPd]
_chemical_formula_sum '[Lu8 Pa4 Pd4]'
_cell_volume [363.2598]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2500 0.2500 0.2500 1
Pa Pa1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
rqeCvIvZTYHVcuIScSeWlezA1zbJ
|
TlCl7
|
data_[Tl4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3010]
_cell_length_b [9.3010]
_cell_length_c [9.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TlCl7]
_chemical_formula_sum '[Tl4 Cl28]'
_cell_volume [804.6106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
Cl Cl1 24 0.0000 0.2500 0.2500 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
hS89x-JOxUsiMhozDW6DIsXTDzh8
|
ZnP2Pt
|
data_[Zn1P2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4126]
_cell_length_b [4.4126]
_cell_length_c [3.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnP2Pt]
_chemical_formula_sum '[Zn1 P2 Pt1]'
_cell_volume [60.4560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.5000 1
P P1 2 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.5000 0.5000 0.5000 1
]
|
NOMAD
|
Zax_XeQj-_CAXGWTXfpDx0N7i2KT
|
LiVBi
|
data_[Li2V2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4855]
_cell_length_b [3.9765]
_cell_length_c [8.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiVBi]
_chemical_formula_sum '[Li2 V2 Bi2]'
_cell_volume [120.6228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3350 1
V V1 2 0.0000 0.0000 0.6617 1
Bi Bi2 2 0.0000 0.0000 0.0033 1
]
|
OQMD
|
488162
|
Nb2ZnAu
|
data_[Nb8Zn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5244]
_cell_length_b [6.5244]
_cell_length_c [6.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Nb2ZnAu]
_chemical_formula_sum '[Nb8 Zn4 Au4]'
_cell_volume [277.7263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
1MXY8-xgbGs_YzUD3PXszO2ti96l
|
VGeP2
|
data_[V2Ge2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6187]
_cell_length_b [3.2226]
_cell_length_c [3.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VGeP2]
_chemical_formula_sum '[V2 Ge2 P4]'
_cell_volume [129.6236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4513 0.0000 0.3841 1
Ge Ge1 2 0.2338 0.0000 0.8613 1
P P2 2 0.0240 0.0000 0.8891 1
P P3 2 0.2909 0.5000 0.3655 1
]
|
OQMD
|
824819
|
Sc2HO4
|
data_[Sc16H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4547]
_cell_length_b [8.4547]
_cell_length_c [8.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2HO4]
_chemical_formula_sum '[Sc16 H8 O32]'
_cell_volume [604.3527]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
H H1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1226 0.3774 0.6226 1
]
|
OQMD
|
552243
|
CeDyTc2
|
data_[Ce4Dy4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9779]
_cell_length_b [6.9779]
_cell_length_c [6.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeDyTc2]
_chemical_formula_sum '[Ce4 Dy4 Tc8]'
_cell_volume [339.7636]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Tc Tc2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
wrSlUdkut9rc9i8nQTJE_k2YYiKY
|
SiOsPd2
|
data_[Si2Os2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4665]
_cell_length_b [2.8021]
_cell_length_c [4.7493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SiOsPd2]
_chemical_formula_sum '[Si2 Os2 Pd4]'
_cell_volume [116.2202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0031 0.5000 0.4314 1
Pd Pd1 2 0.2186 0.0000 0.7613 1
Os Os2 2 0.2812 0.5000 0.3177 1
Pd Pd3 2 0.4970 0.5000 0.9896 1
]
|
OQMD
|
957599
|
TbAlFe
|
data_[Tb4Al4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1903]
_cell_length_b [6.1903]
_cell_length_c [6.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbAlFe]
_chemical_formula_sum '[Tb4 Al4 Fe4]'
_cell_volume [237.2068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.2500 1
Al Al1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
P3-HxLsDCrh50Tdg1ZmkOK6mPy0b
|
Li2SbOs
|
data_[Li4Sb2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3881]
_cell_length_b [8.7639]
_cell_length_c [2.7922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2SbOs]
_chemical_formula_sum '[Li4 Sb2 Os2]'
_cell_volume [131.8472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Os Os2 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1064052
|
EuBiNO
|
data_[Eu4Bi4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.0340]
_cell_length_b [7.8419]
_cell_length_c [5.6188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [EuBiNO]
_chemical_formula_sum '[Eu4 Bi4 N4 O4]'
_cell_volume [309.9336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0789 0.1324 0.9963 1
Bi Bi1 4 0.0955 0.6386 0.0066 1
N N2 4 0.0749 0.5824 0.6184 1
O O3 4 0.1073 0.1037 0.5811 1
]
|
OQMD
|
390599
|
Pr2NbIr
|
data_[Pr8Nb4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2587]
_cell_length_b [7.2587]
_cell_length_c [7.2587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pr2NbIr]
_chemical_formula_sum '[Pr8 Nb4 Ir4]'
_cell_volume [382.4507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
giBZRpLqOXF3-EP8sRhYVSE3cL4V
|
TiB2As
|
data_[Ti1B2As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0460]
_cell_length_b [3.4332]
_cell_length_c [4.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TiB2As]
_chemical_formula_sum '[Ti1 B2 As1]'
_cell_volume [51.3314]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.5000 0.4240 1
B B1 1 0.0000 0.0000 0.1143 1
B B2 1 0.5000 0.0000 0.2285 1
As As3 1 0.5000 0.0000 0.7333 1
]
|
NOMAD
|
Twzz2uyIZepNPX_aqWdEK7TUo83x
|
NaGe2Br
|
data_[Na2Ge4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0735]
_cell_length_b [5.5488]
_cell_length_c [9.5695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaGe2Br]
_chemical_formula_sum '[Na2 Ge4 Br2]'
_cell_volume [216.2982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5190 1
Ge Ge1 2 0.0000 0.0000 0.9211 1
Ge Ge2 2 0.0000 0.5000 0.2593 1
Br Br3 2 0.0000 0.5000 0.8007 1
]
|
NOMAD
|
tgIzqMiotN4r9yGaQV4lWbDp7PJa
|
SrTl2In
|
data_[Sr2Tl4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.8842]
_cell_length_b [5.0377]
_cell_length_c [10.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrTl2In]
_chemical_formula_sum '[Sr2 Tl4 In2]'
_cell_volume [248.1054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.2442 1
Tl Tl1 2 0.0000 0.0000 0.7609 1
Tl Tl2 2 0.0000 0.5000 0.0019 1
In In3 2 0.0000 0.5000 0.4930 1
]
|
NOMAD
|
1Yvugv-eVewP8eSo7UXsgw_0A-B8
|
CoSi2Sn
|
data_[Co2Si4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9873]
_cell_length_b [3.9873]
_cell_length_c [7.9676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CoSi2Sn]
_chemical_formula_sum '[Co2 Si4 Sn2]'
_cell_volume [126.6746]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.5000 0.2500 1
Sn Sn2 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
740177
|
ZrBe2Zn
|
data_[Zr4Be8Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0271]
_cell_length_b [6.0271]
_cell_length_c [6.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrBe2Zn]
_chemical_formula_sum '[Zr4 Be8 Zn4]'
_cell_volume [218.9381]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Be Be1 4 0.0000 0.0000 0.0000 1
Be Be2 4 0.2500 0.2500 0.2500 1
Zn Zn3 4 0.2500 0.2500 0.7500 1
]
|
OQMD
|
1490541
|
DyYGe2Ru
|
data_[Dy4Y4Ge8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7924]
_cell_length_b [4.2918]
_cell_length_c [10.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [DyYGe2Ru]
_chemical_formula_sum '[Dy4 Y4 Ge8 Ru4]'
_cell_volume [416.0171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0016 0.0000 0.1733 1
Y Y1 4 0.1840 0.0000 0.6112 1
Ge Ge2 4 0.0116 0.5000 0.3752 1
Ge Ge3 4 0.1457 0.5000 0.0650 1
Ru Ru4 4 0.2284 0.5000 0.8716 1
]
|
OQMD
|
1272522
|
Li2S2O
|
data_[Li4S4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.1890]
_cell_length_b [3.1890]
_cell_length_c [13.0075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2S2O]
_chemical_formula_sum '[Li4 S4 O2]'
_cell_volume [132.2861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.4094 1
Li Li1 2 0.0000 0.5000 0.9320 1
S S2 2 0.0000 0.5000 0.1292 1
S S3 2 0.0000 0.5000 0.7440 1
O O4 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
435054
|
SrAcTm2
|
data_[Sr4Ac4Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ac 1.1000 1.9500 1.2600
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4648]
_cell_length_b [8.4648]
_cell_length_c [8.4648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrAcTm2]
_chemical_formula_sum '[Sr4 Ac4 Tm8]'
_cell_volume [606.5368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Tm Tm2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
BllG6aqKZ1YFMJZggxwSJaZWb5HC
|
CdAg2Pt
|
data_[Cd2Ag4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1100]
_cell_length_b [4.1100]
_cell_length_c [8.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CdAg2Pt]
_chemical_formula_sum '[Cd2 Ag4 Pt2]'
_cell_volume [142.1202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1099691
|
SmReAsO
|
data_[Sm2Re2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.1416]
_cell_length_b [6.3650]
_cell_length_c [5.6695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SmReAsO]
_chemical_formula_sum '[Sm2 Re2 As2 O2]'
_cell_volume [149.4553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.1698 0.3542 1
Re Re1 2 0.5000 0.4546 0.1141 1
As As2 2 0.0000 0.3233 0.8654 1
O O3 2 0.5000 0.2696 0.4202 1
]
|
NOMAD
|
h69yO4DDZjxL2wzycMJU2LoECdWw
|
Ta2OsBr
|
data_[Ta4Os2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9561]
_cell_length_b [4.9561]
_cell_length_c [5.6426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ta2OsBr]
_chemical_formula_sum '[Ta4 Os2 Br2]'
_cell_volume [138.5986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.5000 1
Br Br2 2 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
3v_ZUosj6BJZNt11n4onECDBbW4X
|
CaPb2
|
data_[Ca2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1879]
_cell_length_b [4.1879]
_cell_length_c [10.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaPb2]
_chemical_formula_sum '[Ca2 Pb4]'
_cell_volume [191.5495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.0000 0.0000 0.3191 1
]
|
NOMAD
|
Fgoeh1xLTdrpQ8fQvF8xvn04hQuY
|
SrNbPdW
|
data_[Sr4Nb4Pd4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7125]
_cell_length_b [6.7125]
_cell_length_c [6.7125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrNbPdW]
_chemical_formula_sum '[Sr4 Nb4 Pd4 W4]'
_cell_volume [302.4468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.7500 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2500 0.2500 0.2500 1
W W3 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
64P5vo1M8YoEVh3bf33ARK3-qIkG
|
VAs2Ru
|
data_[V2As4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7576]
_cell_length_b [3.1123]
_cell_length_c [4.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VAs2Ru]
_chemical_formula_sum '[V2 As4 Ru2]'
_cell_volume [118.3709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2587 0.0000 0.8273 1
As As1 2 0.2543 0.5000 0.3031 1
As As2 2 0.4946 0.5000 0.9216 1
Ru Ru3 2 0.4924 0.0000 0.4480 1
]
|
NOMAD
|
TSWjCBEMlvk2ksw_uAym3otFJ197
|
TaTcBr2
|
data_[Ta2Tc2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.0984]
_cell_length_b [6.7701]
_cell_length_c [3.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaTcBr2]
_chemical_formula_sum '[Ta2 Tc2 Br4]'
_cell_volume [131.5232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.5000 1
Tc Tc1 2 0.0000 0.5000 0.5000 1
Br Br2 4 0.2500 0.2500 0.0000 1
]
|
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