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Material ID
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stringlengths
1
25
CIF
stringlengths
761
8.78k
NOMAD
0Y6EOPO4KBdq0_S1n29tmlxsuEpZ
Mg2Au
data_[Mg2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6839] _cell_length_b [4.6839] _cell_length_c [3.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2Au] _chemical_formula_sum '[Mg2 Au1]' _cell_volume [67.4611] _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 2 0.0000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
NOMAD
YMicTnmIbze57QqYaX9gnjzBH7hn
Zn2CrTe
data_[Zn4Cr2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1158] _cell_length_b [4.1158] _cell_length_c [8.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Zn2CrTe] _chemical_formula_sum '[Zn4 Cr2 Te2]' _cell_volume [145.8273] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.7500 1 Cr Cr2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
OQMD
381839
Yb2MgRe
data_[Yb8Mg4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1790] _cell_length_b [7.1790] _cell_length_c [7.1790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2MgRe] _chemical_formula_sum '[Yb8 Mg4 Re4]' _cell_volume [369.9870] _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 [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1214297
Nb2AlTe2
data_[Nb4Al2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9703] _cell_length_b [3.9703] _cell_length_c [15.9900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2AlTe2] _chemical_formula_sum '[Nb4 Al2 Te4]' _cell_volume [252.0504] _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 [ Nb Nb0 4 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.3798 1 ]
NOMAD
1vLlRrwRvczSL-RqRCe0c4ef-3Gh
V4CdB
data_[V16Cd4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9748] _cell_length_b [6.9748] _cell_length_c [6.9748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [V4CdB] _chemical_formula_sum '[V16 Cd4 B4]' _cell_volume [339.3140] _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 [ V V0 16 0.1242 0.1242 0.3758 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
ufr0bbgH3ilSQ-i80Uh-ue82xTWL
CaMgMn2
data_[Ca3Mg3Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8177] _cell_length_b [2.8177] _cell_length_c [28.1163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaMgMn2] _chemical_formula_sum '[Ca3 Mg3 Mn6]' _cell_volume [193.3144] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Mn Mn2 6 0.0000 0.0000 0.2455 1 ]
NOMAD
-rW-jrTseV6o8XI75SKpt4Mm_ll_
HfTa2Ti
data_[Hf2Ta4Ti2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3529] _cell_length_b [4.7432] _cell_length_c [9.4811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HfTa2Ti] _chemical_formula_sum '[Hf2 Ta4 Ti2]' _cell_volume [150.7820] _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 [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.2619 1 Ti Ti2 2 0.0000 0.5000 0.5000 1 ]
OQMD
680437
NbCdO3
data_[Nb1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9578] _cell_length_b [3.9578] _cell_length_c [4.1528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NbCdO3] _chemical_formula_sum '[Nb1 Cd1 O3]' _cell_volume [65.0515] _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 [ Nb Nb0 1 0.5000 0.5000 0.8190 1 Cd Cd1 1 0.0000 0.0000 0.3410 1 O O2 2 0.0000 0.5000 0.7364 1 O O3 1 0.5000 0.5000 0.2672 1 ]
OQMD
1519923
TmAlSn
data_[Tm3Al3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5456] _cell_length_b [7.5456] _cell_length_c [4.2188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmAlSn] _chemical_formula_sum '[Tm3 Al3 Sn3]' _cell_volume [208.0204] _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 [ Tm Tm0 3 0.0000 0.6090 0.5000 1 Al Al1 3 0.0000 0.2635 0.0000 1 Sn Sn2 2 0.3333 0.6667 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
NOMAD
kbL7chCq5AT0do_lf3AqC-WRfXNr
Na2ScPt
data_[Na4Sc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9400] _cell_length_b [3.9400] _cell_length_c [10.9033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2ScPt] _chemical_formula_sum '[Na4 Sc2 Pt2]' _cell_volume [169.2568] _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 4 0.0000 0.5000 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
l3lsqpZ7H0_zN1Lhk_kUxh-anhdI
TiAlCr2
data_[Ti1Al1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6552] _cell_length_b [3.6552] _cell_length_c [4.0662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiAlCr2] _chemical_formula_sum '[Ti1 Al1 Cr2]' _cell_volume [54.3276] _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 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
x-J6OIui_REGKCM4QUykL8Lj_md9
ReSiTe2
data_[Re2Si2Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4487] _cell_length_b [4.4487] _cell_length_c [7.9855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ReSiTe2] _chemical_formula_sum '[Re2 Si2 Te4]' _cell_volume [158.0398] _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 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.2500 1 Te Te2 2 0.0000 0.0000 0.0000 1 Te Te3 2 0.0000 0.5000 0.7500 1 ]
NOMAD
dND9yejKFa9LqkTI7b0DaIDHWVtV
Ca2ZnSi
data_[Ca2Zn1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3701] _cell_length_b [4.2255] _cell_length_c [5.8503] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2079] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ca2ZnSi] _chemical_formula_sum '[Ca2 Zn1 Si1]' _cell_volume [100.7154] _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 0.2614 0.5000 0.6565 1 Ca Ca1 1 0.9875 0.0000 0.0855 1 Zn Zn2 1 0.5650 0.5000 0.2514 1 Si Si3 1 0.6862 0.0000 0.5066 1 ]
MP
mp-10402
TiTl2F6
data_[Ti1Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0394] _cell_length_b [6.0394] _cell_length_c [4.9517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TiTl2F6] _chemical_formula_sum '[Ti1 Tl2 F6]' _cell_volume [156.4149] _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 0.0000 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.6891 1 F F2 6 0.1502 0.3004 0.2155 1 ]
NOMAD
tlTaKgBSRywqIBOYmQTvo5Ctssuk
Mn2CdTc
data_[Mn4Cd2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9969] _cell_length_b [3.9969] _cell_length_c [7.3962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2CdTc] _chemical_formula_sum '[Mn4 Cd2 Tc2]' _cell_volume [118.1535] _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 4 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
o0eJJC_nE38I9WAcxU9GGH1bIcgw
CaMo2Os
data_[Ca2Mo4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5472] _cell_length_b [9.4057] _cell_length_c [2.7258] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaMo2Os] _chemical_formula_sum '[Ca2 Mo4 Os2]' _cell_volume [135.8814] _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 0.5000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
5VIDzFHys5ZLGt3YB4ulJRDHafGU
Mg4AgCl
data_[Mg16Ag4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2834] _cell_length_b [8.2834] _cell_length_c [8.2834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4AgCl] _chemical_formula_sum '[Mg16 Ag4 Cl4]' _cell_volume [568.3591] _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 16 0.1240 0.1240 0.3760 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
834215
SmCrMo
data_[Sm4Cr4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2833] _cell_length_b [6.2833] _cell_length_c [6.2833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmCrMo] _chemical_formula_sum '[Sm4 Cr4 Mo4]' _cell_volume [248.0591] _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 [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
OQMD
321255
LuCu3
data_[Lu2Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6217] _cell_length_b [5.6217] _cell_length_c [4.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LuCu3] _chemical_formula_sum '[Lu2 Cu6]' _cell_volume [118.5838] _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 [ Lu Lu0 2 0.3333 0.6667 0.7500 1 Cu Cu1 6 0.1485 0.2971 0.2500 1 ]
NOMAD
S8ycNTjrvQnn1tfZzDvhc2LKVeDq
Ba2PdCl
data_[Ba2Pd1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6648] _cell_length_b [5.6648] _cell_length_c [3.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2PdCl] _chemical_formula_sum '[Ba2 Pd1 Cl1]' _cell_volume [123.2143] _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 2 0.0000 0.5000 0.0000 1 Pd Pd1 1 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
aSWa8ubyFctSgJ3ePGj8Sj0tXpE5
LaMnReRu
data_[La4Mn4Re4Ru4] 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 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4617] _cell_length_b [6.4617] _cell_length_c [6.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMnReRu] _chemical_formula_sum '[La4 Mn4 Re4 Ru4]' _cell_volume [269.8001] _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 [ La La0 4 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
qMeX_5tHInamXoJwKIACJmvkfp7x
InCo2Os
data_[In2Co4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6954] _cell_length_b [6.9805] _cell_length_c [2.7666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [InCo2Os] _chemical_formula_sum '[In2 Co4 Os2]' _cell_volume [109.9935] _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 [ In In0 2 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.0000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
Tkls7KLDRNUKK-THDqE1FCGcUHPA
CdGeSb2
data_[Cd2Ge2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9297] _cell_length_b [5.1982] _cell_length_c [9.7679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CdGeSb2] _chemical_formula_sum '[Cd2 Ge2 Sb4]' _cell_volume [199.5335] _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 0.5000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.2380 1 ]
MP
mp-1188283
V8N
data_[V16N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.6983] _cell_length_b [8.6983] _cell_length_c [2.9897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [V8N] _chemical_formula_sum '[V16 N2]' _cell_volume [226.2077] _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 8 0.1144 0.6265 0.0000 1 V V1 4 0.1126 0.8874 0.5000 1 V V2 4 0.1579 0.1579 0.0000 1 N N3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1216321
UCoNi
data_[U4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.8599] _cell_length_b [4.9674] _cell_length_c [6.9646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [UCoNi] _chemical_formula_sum '[U4 Co4 Ni4]' _cell_volume [168.1313] _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 [ U U0 4 0.0000 0.2500 0.8733 1 Co Co1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
NOMAD
zsV29WA-KEp46cfjmabkAxKb-Tu8
BPbCl2
data_[B2Pb2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7035] _cell_length_b [4.0481] _cell_length_c [14.9289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BPbCl2] _chemical_formula_sum '[B2 Pb2 Cl4]' _cell_volume [223.8166] _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 [ B B0 2 0.0000 0.5000 0.2137 1 Pb Pb1 2 0.0000 0.0000 0.5726 1 Cl Cl2 2 0.0000 0.0000 0.9875 1 Cl Cl3 2 0.0000 0.5000 0.7262 1 ]
NOMAD
e3QlKVvtrfsl5DokPWC2_b2J9_7N
SrReNiAu
data_[Sr4Re4Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7015] _cell_length_b [6.7015] _cell_length_c [6.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrReNiAu] _chemical_formula_sum '[Sr4 Re4 Ni4 Au4]' _cell_volume [300.9627] _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 Re Re1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1257997
YbCdInTe3
data_[Yb4Cd4In4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2745] _cell_length_b [14.9745] _cell_length_c [11.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YbCdInTe3] _chemical_formula_sum '[Yb4 Cd4 In4 Te12]' _cell_volume [752.3113] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.4750 0.2500 1 In In2 4 0.0000 0.2298 0.7500 1 Te Te3 8 0.0000 0.3516 0.0677 1 Te Te4 4 0.0000 0.1004 0.2500 1 ]
NOMAD
J37vhHg3Mpl_WFdrZ9i6ZLBD_2dH
LaV2Se
data_[La2V4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4752] _cell_length_b [4.0094] _cell_length_c [5.9045] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LaV2Se] _chemical_formula_sum '[La2 V4 Se2]' _cell_volume [161.7359] _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 [ La La0 2 0.4960 0.0000 0.4974 1 V V1 2 0.0060 0.0000 0.0064 1 V V2 2 0.2082 0.5000 0.1183 1 Se Se3 2 0.2899 0.0000 0.8779 1 ]
NOMAD
H5igviURdW4Rrcg5o5sSPavUM7dG
CrRe2Sb
data_[Cr3Re6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9249] _cell_length_b [2.9249] _cell_length_c [25.8417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrRe2Sb] _chemical_formula_sum '[Cr3 Re6 Sb3]' _cell_volume [191.4579] _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 [ Cr Cr0 3 0.0000 0.0000 0.7453 1 Re Re1 3 0.0000 0.0000 0.0034 1 Re Re2 3 0.0000 0.0000 0.2553 1 Sb Sb3 3 0.0000 0.0000 0.4959 1 ]
NOMAD
kY0S78gkoZlJVoiP3EiQZkBkZjF2
ScSbOs2
data_[Sc2Sb2Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2345] _cell_length_b [5.0231] _cell_length_c [8.7300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScSbOs2] _chemical_formula_sum '[Sc2 Sb2 Os4]' _cell_volume [141.8361] _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 0.5000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.5000 1 Os Os2 4 0.0000 0.0000 0.2458 1 ]
OQMD
1046655
CrCu2Mo
data_[Cr4Cu8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9450] _cell_length_b [5.9450] _cell_length_c [5.9450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCu2Mo] _chemical_formula_sum '[Cr4 Cu8 Mo4]' _cell_volume [210.1151] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
OQMD
870741
TmTaRu
data_[Tm4Ta4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _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 [TmTaRu] _chemical_formula_sum '[Tm4 Ta4 Ru4]' _cell_volume [255.2016] _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 [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 ]
OQMD
35502
TbMg
data_[Tb6Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.4283] _cell_length_b [3.7580] _cell_length_c [16.1831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbMg] _chemical_formula_sum '[Tb6 Mg6]' _cell_volume [330.1249] _cell_formula_units_Z [6] 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 2 0.0000 0.0000 0.6928 1 Tb Tb1 2 0.5000 0.0000 0.5342 1 Tb Tb2 2 0.5000 0.0000 0.8581 1 Mg Mg3 2 0.0000 0.0000 0.0166 1 Mg Mg4 2 0.0000 0.0000 0.3676 1 Mg Mg5 2 0.5000 0.0000 0.1974 1 ]
MP
mp-641775
Sr19In8N7
data_[Sr76In32N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.7661] _cell_length_b [15.7661] _cell_length_c [15.7661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr19In8N7] _chemical_formula_sum '[Sr76 In32 N28]' _cell_volume [3918.9900] _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 48 0.0000 0.1648 0.3352 1 Sr Sr1 24 0.0000 0.0000 0.1669 1 Sr Sr2 4 0.0000 0.0000 0.5000 1 In In3 32 0.1783 0.1783 0.8217 1 N N4 24 0.0000 0.0000 0.3263 1 N N5 4 0.0000 0.0000 0.0000 1 ]
NOMAD
30vQTUl59IncOvqvtKqEBbxoKM5h
KCr2Cd
data_[K1Cr2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0964] _cell_length_b [4.3916] _cell_length_c [7.6835] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KCr2Cd] _chemical_formula_sum '[K1 Cr2 Cd1]' _cell_volume [104.1203] _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 [ K K0 1 0.0088 0.0000 0.4989 1 Cr Cr1 1 0.4701 0.5000 0.1862 1 Cr Cr2 1 0.9970 0.0000 0.9901 1 Cd Cd3 1 0.5242 0.5000 0.8248 1 ]
NOMAD
kvDxS6-nEGZPeJk78qbTzY38gRkj
AlTePt2
data_[Al4Te4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6160] _cell_length_b [6.6160] _cell_length_c [6.6160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlTePt2] _chemical_formula_sum '[Al4 Te4 Pt8]' _cell_volume [289.5925] _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 0.5000 1 Te Te1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
fLUuG4fd6zzxKNUm_Ii2R8H0USsj
TiPb
data_[Ti4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3677] _cell_length_b [3.1131] _cell_length_c [5.1228] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TiPb] _chemical_formula_sum '[Ti4 Pb4]' _cell_volume [176.7645] _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 [ Ti Ti0 4 0.1482 0.0000 0.3761 1 Pb Pb1 4 0.1122 0.5000 0.8454 1 ]
NOMAD
LVK8I07Oz9NfNGkxYXDFnumSzYDG
HfMnSe2
data_[Hf1Mn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5297] _cell_length_b [3.5297] _cell_length_c [6.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfMnSe2] _chemical_formula_sum '[Hf1 Mn1 Se2]' _cell_volume [82.2172] _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 0.5020 1 Mn Mn1 1 0.5000 0.5000 0.7574 1 Se Se2 1 0.0000 0.0000 0.8954 1 Se Se3 1 0.5000 0.5000 0.3452 1 ]
NOMAD
BEhwRGgGrxMLQFsqWugHLJOISxMo
NaInGa2
data_[Na2In2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9456] _cell_length_b [4.8122] _cell_length_c [9.5703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaInGa2] _chemical_formula_sum '[Na2 In2 Ga4]' _cell_volume [181.7136] _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 0.7417 1 In In1 2 0.0000 0.0000 0.5176 1 Ga Ga2 2 0.0000 0.0000 0.9749 1 Ga Ga3 2 0.0000 0.5000 0.2658 1 ]
NOMAD
DvlRq83o_GwNbxiZJzNLCrmtSq_i
Mg2MnSb
data_[Mg4Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9314] _cell_length_b [3.2680] _cell_length_c [5.2007] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mg2MnSb] _chemical_formula_sum '[Mg4 Mn2 Sb2]' _cell_volume [164.5783] _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 [ Mg Mg0 2 0.2590 0.5000 0.2609 1 Mg Mg1 2 0.4988 0.5000 0.0119 1 Mn Mn2 2 0.0041 0.5000 0.4969 1 Sb Sb3 2 0.2380 0.0000 0.7303 1 ]
OQMD
775664
YCrNiAs
data_[Y4Cr4Ni4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4881] _cell_length_b [6.4881] _cell_length_c [6.4881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCrNiAs] _chemical_formula_sum '[Y4 Cr4 Ni4 As4]' _cell_volume [273.1217] _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 [ Y Y0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
rRiGl_qb2jBkxnyLJtN9APNFb7J-
MgGaPb2
data_[Mg1Ga1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.5491] _cell_length_b [4.9229] _cell_length_c [6.2506] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgGaPb2] _chemical_formula_sum '[Mg1 Ga1 Pb2]' _cell_volume [104.9301] _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 0.4087 0.5000 0.7543 1 Ga Ga1 1 0.3505 0.0000 0.4913 1 Pb Pb2 1 0.0296 0.0000 0.9628 1 Pb Pb3 1 0.7113 0.5000 0.2916 1 ]
OQMD
451468
SbRh2Au
data_[Sb4Rh8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3919] _cell_length_b [6.3919] _cell_length_c [6.3919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SbRh2Au] _chemical_formula_sum '[Sb4 Rh8 Au4]' _cell_volume [261.1480] _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 0.0000 0.0000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
_QamT2jvGnupaN2ez8NlsFHJxBpH
YNbPdPb
data_[Y4Nb4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0322] _cell_length_b [7.0322] _cell_length_c [7.0322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YNbPdPb] _chemical_formula_sum '[Y4 Nb4 Pd4 Pb4]' _cell_volume [347.7588] _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 [ Y Y0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
6J4zrgI3T8w9gNO2lPSLVLjrpRQl
NbGeTe
data_[Nb4Ge4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.8077] _cell_length_b [4.9569] _cell_length_c [13.9054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [NbGeTe] _chemical_formula_sum '[Nb4 Ge4 Te4]' _cell_volume [262.4527] _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 0.6620 1 Ge Ge1 4 0.0000 0.0000 0.0244 1 Te Te2 4 0.0000 0.0000 0.3135 1 ]
NOMAD
WHR76QYxAJ6Gz8qy1B02ffcYzDzX
La2MnCl
data_[La4Mn2Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2116] _cell_length_b [3.6231] _cell_length_c [4.8099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [La2MnCl] _chemical_formula_sum '[La4 Mn2 Cl2]' _cell_volume [195.3706] _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 [ La La0 2 0.2178 0.5000 0.3778 1 La La1 2 0.4982 0.5000 0.8697 1 Mn Mn2 2 0.0229 0.5000 0.3706 1 Cl Cl3 2 0.2611 0.0000 0.8819 1 ]
OQMD
497041
NdDy2Lu
data_[Nd4Dy8Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9894] _cell_length_b [7.9894] _cell_length_c [7.9894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdDy2Lu] _chemical_formula_sum '[Nd4 Dy8 Lu4]' _cell_volume [509.9595] _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 [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
oVQHxVXw0F8X5LYfqe090pDKzBFY
CaSn2Pb
data_[Ca1Sn2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3663] _cell_length_b [5.4593] _cell_length_c [6.3701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6556] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaSn2Pb] _chemical_formula_sum '[Ca1 Sn2 Pb1]' _cell_volume [117.0616] _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 0.0000 1 Sn Sn1 2 0.0499 0.0000 0.2341 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 ]
NOMAD
CCVhEUhZt5JeKO2VfuD-qtXbqiE1
AlPb4W
data_[Al4Pb16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9011] _cell_length_b [8.9011] _cell_length_c [8.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlPb4W] _chemical_formula_sum '[Al4 Pb16 W4]' _cell_volume [705.2356] _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 Pb Pb1 16 0.1244 0.1244 0.3756 1 W W2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
xSNv_EAAqvJTnZXqgcdDR9SW90fZ
Rb8Mg
data_[Rb16Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [14.9256] _cell_length_b [14.9256] _cell_length_c [6.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb8Mg] _chemical_formula_sum '[Rb16 Mg2]' _cell_volume [1551.9880] _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 [ Rb Rb0 8 0.0000 0.3325 0.0000 1 Rb Rb1 8 0.1663 0.1663 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
YfxtKKhGq__uzXnwKhUI4MK98-9M
TaGaTe2
data_[Ta1Ga1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4193] _cell_length_b [3.4734] _cell_length_c [7.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5588] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaGaTe2] _chemical_formula_sum '[Ta1 Ga1 Te2]' _cell_volume [91.9151] _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 [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.5000 0.5000 0.0000 1 Te Te2 2 0.0263 0.0000 0.7130 1 ]
NOMAD
n5S2QAxyCetrCqcyNRfTQ6EaxA3_
HfZrSb4
data_[Hf4Zr4Sb16] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5614] _cell_length_b [8.5614] _cell_length_c [8.5614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrSb4] _chemical_formula_sum '[Hf4 Zr4 Sb16]' _cell_volume [627.5406] _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 [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Sb Sb2 16 0.1249 0.3751 0.1249 1 ]
NOMAD
1rG3ydwGeF--dgclAyvE21rE6oi4
Tl2VSe
data_[Tl4V2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5335] _cell_length_b [8.8625] _cell_length_c [3.0508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl2VSe] _chemical_formula_sum '[Tl4 V2 Se2]' _cell_volume [176.6500] _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 0.2500 0.2500 0.0000 1 V V1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
OQMD
1498833
ErLu(ZnGe)2
data_[Er2Lu2Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2078] _cell_length_b [4.2078] _cell_length_c [15.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ErLu(ZnGe)2] _chemical_formula_sum '[Er2 Lu2 Zn4 Ge4]' _cell_volume [234.9342] _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 0.0000 0.0000 1 Lu Lu1 2 0.0000 0.0000 0.2500 1 Zn Zn2 4 0.3333 0.6667 0.1503 1 Ge Ge3 4 0.3333 0.6667 0.6135 1 ]
OQMD
746093
LuAlRu2
data_[Lu4Al4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4395] _cell_length_b [6.4395] _cell_length_c [6.4395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuAlRu2] _chemical_formula_sum '[Lu4 Al4 Ru8]' _cell_volume [267.0303] _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 Al Al1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
F0EI_hBUJ-p9HbZqJU99kaHzxrN7
Al5Mo
data_[Al5Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0382] _cell_length_b [5.0382] _cell_length_c [4.4838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Al5Mo] _chemical_formula_sum '[Al5 Mo1]' _cell_volume [98.5671] _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 3 0.0000 0.5000 0.5000 1 Al Al1 2 0.3333 0.6667 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
OQMD
853150
CuAgAu
data_[Cu4Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0167] _cell_length_b [6.0167] _cell_length_c [6.0167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuAgAu] _chemical_formula_sum '[Cu4 Ag4 Au4]' _cell_volume [217.8045] _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 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1548014
YbGdNi2(BN)2
data_[Yb1Gd1Ni2B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5121] _cell_length_b [3.5121] _cell_length_c [7.4870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YbGdNi2(BN)2] _chemical_formula_sum '[Yb1 Gd1 Ni2 B2 N2]' _cell_volume [92.3487] _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 0.0000 0.0000 0.8329 1 Gd Gd1 1 0.5000 0.5000 0.1627 1 Ni Ni2 2 0.0000 0.5000 0.5002 1 B B3 1 0.0000 0.0000 0.3437 1 B B4 1 0.5000 0.5000 0.6616 1 N N5 1 0.0000 0.0000 0.1501 1 N N6 1 0.5000 0.5000 0.8487 1 ]
OQMD
402830
Ac2PaPb
data_[Ac8Pa4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2416] _cell_length_b [8.2416] _cell_length_c [8.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2PaPb] _chemical_formula_sum '[Ac8 Pa4 Pb4]' _cell_volume [559.8099] _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 [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1496082
Tm3Mg3HgIr2
data_[Tm3Mg3Hg1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3478] _cell_length_b [7.3478] _cell_length_c [4.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Mg3HgIr2] _chemical_formula_sum '[Tm3 Mg3 Hg1 Ir2]' _cell_volume [190.7807] _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 [ Tm Tm0 3 0.0000 0.4220 0.5000 1 Mg Mg1 3 0.0000 0.7408 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.3333 0.6667 0.0000 1 ]
OQMD
1632993
SrLaIN
data_[Sr2La2I2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9401] _cell_length_b [3.9401] _cell_length_c [15.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrLaIN] _chemical_formula_sum '[Sr2 La2 I2 N2]' _cell_volume [209.7134] _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 0.3333 0.6667 0.0859 1 La La1 2 0.3333 0.6667 0.4158 1 I I2 2 0.3333 0.6667 0.7464 1 N N3 1 0.0000 0.0000 0.0000 1 N N4 1 0.0000 0.0000 0.5000 1 ]
OQMD
1118759
TiBe2Mo
data_[Ti4Be8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8865] _cell_length_b [5.8865] _cell_length_c [5.8865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBe2Mo] _chemical_formula_sum '[Ti4 Be8 Mo4]' _cell_volume [203.9704] _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 [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
FO_xXBl4PLs5lrDYvC-Rnq3a8Lh0
AlHgAu2
data_[Al2Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6768] _cell_length_b [7.6078] _cell_length_c [3.5211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlHgAu2] _chemical_formula_sum '[Al2 Hg2 Au4]' _cell_volume [152.0687] _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 [ Al Al0 2 0.0000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.0000 1 ]
NOMAD
u6YFhtMzd8w5EsfRLFqN495BlB2M
KTa2Au
data_[K4Ta8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9555] _cell_length_b [6.9555] _cell_length_c [6.9555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KTa2Au] _chemical_formula_sum '[K4 Ta8 Au4]' _cell_volume [336.4928] _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 Ta Ta1 4 0.0000 0.0000 0.0000 1 Ta Ta2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
KdKFr93-pOl62PRX18UE3k31dnHz
MoPbBr2
data_[Mo1Pb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.5061] _cell_length_b [3.4369] _cell_length_c [7.5929] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MoPbBr2] _chemical_formula_sum '[Mo1 Pb1 Br2]' _cell_volume [114.7427] _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 [ Mo Mo0 1 0.2728 0.0000 0.4092 1 Pb Pb1 1 0.7509 0.5000 0.3523 1 Br Br2 1 0.0984 0.0000 0.0612 1 Br Br3 1 0.3779 0.5000 0.6774 1 ]
OQMD
1018402
CaSnAu2
data_[Ca4Sn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1613] _cell_length_b [7.3339] _cell_length_c [6.2597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaSnAu2] _chemical_formula_sum '[Ca4 Sn4 Au8]' _cell_volume [374.6672] _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 0.0275 0.2500 0.8402 1 Sn Sn1 4 0.0946 0.7500 0.6510 1 Au Au2 8 0.2131 0.0487 0.4362 1 ]
OQMD
745374
Cd2HgPb
data_[Cd8Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4201] _cell_length_b [7.4201] _cell_length_c [7.4201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd2HgPb] _chemical_formula_sum '[Cd8 Hg4 Pb4]' _cell_volume [408.5419] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
OQMD
372714
ScTl2Pb
data_[Sc4Tl8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4098] _cell_length_b [7.4098] _cell_length_c [7.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScTl2Pb] _chemical_formula_sum '[Sc4 Tl8 Pb4]' _cell_volume [406.8361] _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 Tl Tl1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
MnlZPvwpZtzUrGf9B1OdW8brEpXT
LiTiAl4
data_[Li4Ti4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4319] _cell_length_b [7.4319] _cell_length_c [7.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTiAl4] _chemical_formula_sum '[Li4 Ti4 Al16]' _cell_volume [410.4810] _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 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Al Al2 16 0.1254 0.1254 0.6254 1 ]
NOMAD
NTbVoGfK4tBqWRFWvEdtlh06nBLC
FeSiSb
data_[Fe1Si1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1884] _cell_length_b [3.1884] _cell_length_c [5.6386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeSiSb] _chemical_formula_sum '[Fe1 Si1 Sb1]' _cell_volume [49.6410] _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 [ Fe Fe0 1 0.0000 0.0000 0.9738 1 Si Si1 1 0.3333 0.6667 0.7223 1 Sb Sb2 1 0.6667 0.3333 0.3038 1 ]
NOMAD
1oKeT-WdfFsp9ksTW3Eu7QdQIJEI
HfGe2Bi
data_[Hf2Ge4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7035] _cell_length_b [7.8941] _cell_length_c [3.2842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HfGe2Bi] _chemical_formula_sum '[Hf2 Ge4 Bi2]' _cell_volume [173.7936] _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 [ Hf Hf0 2 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.2500 0.2500 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
-mDfQmT8Qm7FgD4HtQ8ph-Gx1bjx
SrBe2Pt
data_[Sr1Be2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.8099] _cell_length_b [3.8093] _cell_length_c [5.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [SrBe2Pt] _chemical_formula_sum '[Sr1 Be2 Pt1]' _cell_volume [78.4162] _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 [ Sr Sr0 1 0.7074 0.5000 0.2323 1 Be Be1 1 0.0611 0.0000 0.8686 1 Be Be2 1 0.2205 0.5000 0.7259 1 Pt Pt3 1 0.5110 0.0000 0.6732 1 ]
NOMAD
3tlfdIGNmVFHROC6F0cAqUB5R27w
Mg2SiHg
data_[Mg2Si1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1131] _cell_length_b [3.8715] _cell_length_c [6.4836] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mg2SiHg] _chemical_formula_sum '[Mg2 Si1 Hg1]' _cell_volume [78.1197] _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 2 0.0177 0.0000 0.7660 1 Si Si1 1 0.5000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
LxeCL_2itUWZZ8UFFWgcTS9h_QXi
In2BrCl
data_[In2Br1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3074] _cell_length_b [4.7392] _cell_length_c [6.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [In2BrCl] _chemical_formula_sum '[In2 Br1 Cl1]' _cell_volume [127.9672] _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 [ In In0 1 0.8137 0.0000 0.9097 1 In In1 1 0.9613 0.5000 0.3514 1 Br Br2 1 0.5139 0.0000 0.4273 1 Cl Cl3 1 0.2111 0.5000 0.8115 1 ]
NOMAD
eHXnNL5R0PJka1O2tUR_61hh3QZa
KBaLaCu
data_[K4Ba4La4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1794] _cell_length_b [8.1794] _cell_length_c [8.1794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KBaLaCu] _chemical_formula_sum '[K4 Ba4 La4 Cu4]' _cell_volume [547.2315] _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 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.2500 1 La La2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
FyulIm70TWxcPYltWEjI23p0YfQ_
NbSiRu2
data_[Nb1Si1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8348] _cell_length_b [3.9528] _cell_length_c [5.4479] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6877] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NbSiRu2] _chemical_formula_sum '[Nb1 Si1 Ru2]' _cell_volume [59.0509] _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 [ Nb Nb0 1 0.0000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Ru Ru2 2 0.3475 0.0000 0.2277 1 ]
OQMD
1438198
MgCuP
data_[Mg2Cu2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.9788] _cell_length_b [3.9788] _cell_length_c [6.5407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [MgCuP] _chemical_formula_sum '[Mg2 Cu2 P2]' _cell_volume [89.6716] _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 [ Mg Mg0 2 0.0000 0.0000 0.2505 1 Cu Cu1 2 0.3333 0.6667 0.0501 1 P P2 2 0.3333 0.6667 0.4494 1 ]
NOMAD
iRWYlLpzKARALKZUmy-llGRwIVAD
BeAl3
data_[Be2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4943] _cell_length_b [7.6518] _cell_length_c [2.7910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BeAl3] _chemical_formula_sum '[Be2 Al6]' _cell_volume [117.3381] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 ]
OQMD
392364
TaTiV2
data_[Ta4Ti4V8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2713] _cell_length_b [6.2713] _cell_length_c [6.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaTiV2] _chemical_formula_sum '[Ta4 Ti4 V8]' _cell_volume [246.6396] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 V V2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
Zm7omjvm9rLFeIvt8P8uZAQJuV4T
BeCdPt
data_[Be1Cd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9740] _cell_length_b [3.9740] _cell_length_c [3.4186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BeCdPt] _chemical_formula_sum '[Be1 Cd1 Pt1]' _cell_volume [46.7553] _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 [ Be Be0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.6667 0.3333 0.0000 1 Pt Pt2 1 0.3333 0.6667 0.5000 1 ]
NOMAD
dAylk7Xe02BcczRZ9rgDE_805Xb3
MgGa2Ag
data_[Mg1Ga2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0414] _cell_length_b [4.6816] _cell_length_c [5.3312] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgGa2Ag] _chemical_formula_sum '[Mg1 Ga2 Ag1]' _cell_volume [75.4950] _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 0.5000 0.5000 0.0000 1 Ga Ga1 2 0.1202 0.0000 0.2527 1 Ag Ag2 1 0.0000 0.5000 0.5000 1 ]
NOMAD
suUNrcfzy3RcgtEplVbFgzQCzgyL
NbCrF3
data_[Nb1Cr1F3] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2126] _cell_length_b [4.2126] _cell_length_c [4.2126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbCrF3] _chemical_formula_sum '[Nb1 Cr1 F3]' _cell_volume [74.7547] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
NOMAD
fLvMLtIiV9FmOtaX2w6S-Tdm0zIb
HgW2Au
data_[Hg3W6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8820] _cell_length_b [2.8820] _cell_length_c [29.1924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HgW2Au] _chemical_formula_sum '[Hg3 W6 Au3]' _cell_volume [209.9823] _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 [ Hg Hg0 3 -0.0000 -0.0000 0.5000 1 W W1 6 0.0000 0.0000 0.2522 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
NOMAD
kSiIudioyjghlkgsWeY7_NwGMDX0
BaTi2Ge
data_[Ba1Ti2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4506] _cell_length_b [4.5915] _cell_length_c [6.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaTi2Ge] _chemical_formula_sum '[Ba1 Ti2 Ge1]' _cell_volume [101.2688] _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 0.5000 0.5000 0.0000 1 Ti Ti1 2 0.1811 0.0000 0.3456 1 Ge Ge2 1 0.0000 0.5000 0.5000 1 ]
OQMD
1539061
Eu6Sb2Cl
data_[Eu24Sb8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4781] _cell_length_b [10.4781] _cell_length_c [10.4781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu6Sb2Cl] _chemical_formula_sum '[Eu24 Sb8 Cl4]' _cell_volume [1150.4090] _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 24 0.0000 0.0000 0.2597 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
2D_yLuArG2wdt9POxUk51QgEx8td
InGaGe2
data_[In2Ga2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2605] _cell_length_b [3.1619] _cell_length_c [5.2957] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [InGaGe2] _chemical_formula_sum '[In2 Ga2 Ge4]' _cell_volume [168.6628] _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 [ In In0 2 0.0010 0.5000 0.5009 1 Ga Ga1 2 0.2457 0.5000 0.2377 1 Ge Ge2 2 0.2560 0.0000 0.7607 1 Ge Ge3 2 0.4973 0.5000 0.0007 1 ]
OQMD
1243284
AgRu
data_[Ag2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2895] _cell_length_b [4.2895] _cell_length_c [4.6757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AgRu] _chemical_formula_sum '[Ag2 Ru2]' _cell_volume [74.5060] _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 [ Ag Ag0 2 0.3333 0.6667 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1227356
Bi2TeSe2
data_[Bi6Te3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2794] _cell_length_b [4.2794] _cell_length_c [30.4100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Bi2TeSe2] _chemical_formula_sum '[Bi6 Te3 Se6]' _cell_volume [482.3022] _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 [ Bi Bi0 3 0.0000 0.0000 0.3978 1 Bi Bi1 3 0.0000 0.0000 0.6055 1 Te Te2 3 0.0000 0.0000 0.2126 1 Se Se3 3 0.0000 0.0000 0.0022 1 Se Se4 3 0.0000 0.0000 0.7819 1 ]
NOMAD
LBOZ4U9vVnWyqc0ZT6AhwCCLI0D-
Al2BiRu
data_[Al2Bi1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2927] _cell_length_b [4.2475] _cell_length_c [5.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Al2BiRu] _chemical_formula_sum '[Al2 Bi1 Ru1]' _cell_volume [77.6613] _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 2 0.1999 0.0000 0.3053 1 Bi Bi1 1 0.5000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.5000 0.5000 1 ]
OQMD
700521
LiZnCuB
data_[Li4Zn4Cu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4881] _cell_length_b [5.4881] _cell_length_c [5.4881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZnCuB] _chemical_formula_sum '[Li4 Zn4 Cu4 B4]' _cell_volume [165.2952] _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 Zn Zn1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
rQiGvcxVAtFP30SOheJP20oQmmgx
Sc2VRe
data_[Sc4V2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2751] _cell_length_b [4.7363] _cell_length_c [9.4942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sc2VRe] _chemical_formula_sum '[Sc4 V2 Re2]' _cell_volume [147.2713] _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 0.9786 1 Sc Sc1 2 0.0000 0.5000 0.7578 1 V V2 2 0.0000 0.0000 0.5391 1 Re Re3 2 0.0000 0.5000 0.2246 1 ]
MP
mp-1208985
Sm(SeO4)2
data_[Sm4Se8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5971] _cell_length_b [7.1567] _cell_length_c [16.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Sm(SeO4)2] _chemical_formula_sum '[Sm4 Se8 O32]' _cell_volume [762.7868] _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 [ Sm Sm0 4 0.1180 0.4044 0.2236 1 Se Se1 4 0.1351 0.2223 0.4425 1 Se Se2 4 0.1439 0.1157 0.7167 1 O O3 4 0.0020 0.0452 0.3993 1 O O4 4 0.0035 0.7932 0.9747 1 O O5 4 0.0301 0.5911 0.7066 1 O O6 4 0.1106 0.2649 0.9735 1 O O7 4 0.1235 0.1786 0.0392 1 O O8 4 0.1581 0.3921 0.3706 1 O O9 4 0.1851 0.7222 0.2593 1 O O10 4 0.1923 0.0736 0.2297 1 ]
OQMD
1055920
CeRuNO
data_[Ce1Ru1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5869] _cell_length_b [3.5869] _cell_length_c [4.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeRuNO] _chemical_formula_sum '[Ce1 Ru1 N1 O1]' _cell_volume [58.8200] _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 [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
NOMAD
YJ7pAGOkjqTOy46O8CoaySa6jue1
YMg2Se
data_[Y2Mg4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3837] _cell_length_b [4.3837] _cell_length_c [9.6466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YMg2Se] _chemical_formula_sum '[Y2 Mg4 Se2]' _cell_volume [185.3730] _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 2 0.0000 0.5000 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.0000 0.5000 0.7500 1 Se Se3 2 0.0000 0.0000 0.5000 1 ]
MP
mp-568258
Fe2Ge
data_[Fe2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.1636] _cell_length_b [4.1636] _cell_length_c [2.6265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Fe2Ge] _chemical_formula_sum '[Fe2 Ge1]' _cell_volume [39.4319] _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 [ Fe Fe0 2 0.3333 0.6667 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 ]
NOMAD
a_pLT7BP5rmqFHjfofenqu6rvkkq
Fe2AuSe
data_[Fe8Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3538] _cell_length_b [6.3538] _cell_length_c [6.3538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe2AuSe] _chemical_formula_sum '[Fe8 Au4 Se4]' _cell_volume [256.5040] _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 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
D3oF80Fa0TOXxD8CNWOVw8J4F0Ty
TaReBiPd
data_[Ta4Re4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6002] _cell_length_b [6.6002] _cell_length_c [6.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaReBiPd] _chemical_formula_sum '[Ta4 Re4 Bi4 Pd4]' _cell_volume [287.5280] _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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
OQMD
909502
MgBiB
data_[Mg4Bi4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2811] _cell_length_b [6.2811] _cell_length_c [6.2811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgBiB] _chemical_formula_sum '[Mg4 Bi4 B4]' _cell_volume [247.7986] _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 0.2500 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
OQMD
826271
LiGeO3
data_[Li6Ge6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0474] _cell_length_b [5.0474] _cell_length_c [12.4063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LiGeO3] _chemical_formula_sum '[Li6 Ge6 O18]' _cell_volume [273.7230] _cell_formula_units_Z [6] 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 6 0.0000 0.0000 0.2500 1 Ge Ge1 6 0.0000 0.0000 0.0000 1 O O2 18 -0.0000 0.3768 0.2500 1 ]