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8.78k
MP
mp-1200599
NaAl3(PO7)2
data_[Na4Al12P8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [7.1665] _cell_length_b [7.1665] _cell_length_c [19.3923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [NaAl3(PO7)2] _chemical_formula_sum '[Na4 Al12 P8 O56]' _cell_volume [995.9635] _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 [ Na Na0 4 0.1163 0.8837 0.7500 1 Al Al1 8 0.0961 0.6042 0.9854 1 Al Al2 4 0.1140 0.1140 0.0000 1 P P3 8 0.1326 0.6366 0.5961 1 O O4 8 0.0016 0.1939 0.0838 1 O O5 8 0.0250 0.1998 0.7913 1 O O6 8 0.0396 0.5744 0.8058 1 O O7 8 0.1001 0.3638 0.4240 1 O O8 8 0.1022 0.8555 0.0172 1 O O9 8 0.1324 0.3526 0.9640 1 O O10 8 0.1693 0.1957 0.6785 1 ]
OQMD
375137
Sm2CrTe
data_[Sm8Cr4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5500] _cell_length_b [7.5500] _cell_length_c [7.5500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2CrTe] _chemical_formula_sum '[Sm8 Cr4 Te4]' _cell_volume [430.3733] _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 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003334504
Y3(TmHg2)2
data_[Y12Tm8Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.9447] _cell_length_b [18.2301] _cell_length_c [7.8556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Y3(TmHg2)2] _chemical_formula_sum '[Y12 Tm8 Hg16]' _cell_volume [994.5531] _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 8 0.2500 0.2393 0.7500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Tm Tm2 8 0.0000 0.0938 0.0855 1 Hg Hg3 8 0.0000 0.1634 0.4642 1 Hg Hg4 8 0.2500 0.0697 0.7500 1 ]
OQMD
304717
BaGd
data_[Ba1Gd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4218] _cell_length_b [4.4218] _cell_length_c [4.4218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaGd] _chemical_formula_sum '[Ba1 Gd1]' _cell_volume [86.4538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Gd Gd1 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003209572
Sr2Cu
data_[Sr8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2750] _cell_length_b [4.7538] _cell_length_c [10.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr2Cu] _chemical_formula_sum '[Sr8 Cu4]' _cell_volume [394.0781] _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 0.0194 0.7500 0.8306 1 Sr Sr1 4 0.1478 0.7500 0.4327 1 Cu Cu2 4 0.2429 0.2500 0.6215 1 ]
OQMD
526713
Fe2MoAs
data_[Fe8Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8788] _cell_length_b [5.8788] _cell_length_c [5.8788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Fe2MoAs] _chemical_formula_sum '[Fe8 Mo4 As4]' _cell_volume [203.1720] _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 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003336174
Sm2In3Pd4
data_[Sm8In12Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.0162] _cell_length_b [16.9707] _cell_length_c [7.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sm2In3Pd4] _chemical_formula_sum '[Sm8 In12 Pd16]' _cell_volume [765.1993] _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 8 0.0000 0.1036 0.5840 1 In In1 8 0.2500 0.2366 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.1651 0.9760 1 Pd Pd4 8 0.2500 0.0719 0.2500 1 ]
ALEX_PBE
agm002229827
Co3NiO6
data_[Co6Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9407] _cell_length_b [9.4417] _cell_length_c [2.8704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Co3NiO6] _chemical_formula_sum '[Co6 Ni2 O12]' _cell_volume [188.1026] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2500 0.2500 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1855 0.3666 0.0000 1 O O4 4 0.0000 0.1405 0.5000 1 ]
ALEX_PBE
agm005405687
NaAl6
data_[Na2Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.3810] _cell_length_b [7.3810] _cell_length_c [7.3810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [NaAl6] _chemical_formula_sum '[Na2 Al12]' _cell_volume [402.1141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Al Al1 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005907898
La4NdAg
data_[La4Nd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7852] _cell_length_b [3.7852] _cell_length_c [13.9754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4NdAg] _chemical_formula_sum '[La4 Nd1 Ag1]' _cell_volume [200.2411] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3623 1 La La1 2 0.5000 0.5000 0.1819 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]
OQMD
540313
HgW2Au
data_[Hg4W8Au4] 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 [Fm-3m] _cell_length_a [6.4887] _cell_length_b [6.4887] _cell_length_c [6.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgW2Au] _chemical_formula_sum '[Hg4 W8 Au4]' _cell_volume [273.1950] _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 [ Hg Hg0 4 0.0000 0.0000 0.0000 1 W W1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001426927
VInGa2Cu
data_[V1In1Ga2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9025] _cell_length_b [4.9025] _cell_length_c [4.7106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VInGa2Cu] _chemical_formula_sum '[V1 In1 Ga2 Cu1]' _cell_volume [113.2175] _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 [ V V0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004344206
MnHg2Os
data_[Mn2Hg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5144] _cell_length_b [3.0168] _cell_length_c [5.0283] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8877] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnHg2Os] _chemical_formula_sum '[Mn2 Hg4 Os2]' _cell_volume [141.2339] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2495 0.5000 0.7500 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004590094
CeGe2P2Pt7
data_[Ce2Ge4P4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5785] _cell_length_b [5.5144] _cell_length_c [15.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1438] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeGe2P2Pt7] _chemical_formula_sum '[Ce2 Ge4 P4 Pt14]' _cell_volume [461.4103] _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 [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.2428 0.0000 0.4323 1 P P2 4 0.1175 0.5000 0.2441 1 Pt Pt3 8 0.1753 0.2499 0.8454 1 Pt Pt4 4 0.1793 0.5000 0.3975 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1027588
InAsAuO
data_[In2As2Au2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9519] _cell_length_b [3.9519] _cell_length_c [9.4256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [InAsAuO] _chemical_formula_sum '[In2 As2 Au2 O2]' _cell_volume [147.2055] _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 0.5000 0.8919 1 As As1 2 0.0000 0.5000 0.3032 1 Au Au2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005774648
PuURh6
data_[Pu1U1Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0277] _cell_length_b [4.0277] _cell_length_c [8.0937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuURh6] _chemical_formula_sum '[Pu1 U1 Rh6]' _cell_volume [131.2962] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 U U1 1 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.5000 0.2591 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001019270
YNbGa
data_[Y2Nb2Ga2] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0587] _cell_length_b [4.0587] _cell_length_c [8.0216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [YNbGa] _chemical_formula_sum '[Y2 Nb2 Ga2]' _cell_volume [132.1435] _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 0.1581 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.7480 1 ]
OQMD
717099
Cr2NiGe
data_[Cr8Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7596] _cell_length_b [5.7596] _cell_length_c [5.7596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2NiGe] _chemical_formula_sum '[Cr8 Ni4 Ge4]' _cell_volume [191.0634] _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 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1195947
K23(Sn3Au4)3
data_[K46Sn18Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [21.1065] _cell_length_b [21.1065] _cell_length_c [6.9990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K23(Sn3Au4)3] _chemical_formula_sum '[K46 Sn18 Au24]' _cell_volume [3117.9256] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0417 0.1721 0.7464 1 K K1 16 0.0984 0.3409 0.9620 1 K K2 8 0.2177 0.2177 0.6427 1 K K3 4 0.0000 0.5000 0.2500 1 K K4 2 0.0000 0.0000 0.0000 1 Sn Sn5 8 0.0000 0.3304 0.5000 1 Sn Sn6 8 0.1645 0.1645 0.1455 1 Sn Sn7 2 0.0000 0.0000 0.5000 1 Au Au8 16 0.0914 0.2514 0.3500 1 Au Au9 8 0.0826 0.0826 0.3191 1 ]
ALEX_PBE
agm005468901
Li4TlAs
data_[Li16Tl4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6136] _cell_length_b [7.6136] _cell_length_c [7.6136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4TlAs] _chemical_formula_sum '[Li16 Tl4 As4]' _cell_volume [441.3320] _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 16 0.1257 0.3743 0.8743 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006073192
Na(CdAg2)3
data_[Na2Cd6Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2201] _cell_length_b [8.0396] _cell_length_c [10.3355] _cell_angle_alpha [109.3587] _cell_angle_beta [99.0587] _cell_angle_gamma [102.6661] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na(CdAg2)3] _chemical_formula_sum '[Na2 Cd6 Ag12]' _cell_volume [386.5946] _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 0.3424 0.9480 0.5999 1 Cd Cd1 2 0.1439 0.5402 0.3933 1 Cd Cd2 2 0.2445 0.2414 0.9983 1 Cd Cd3 2 0.4489 0.6466 0.1987 1 Ag Ag4 2 0.0376 0.8527 0.7989 1 Ag Ag5 2 0.0447 0.8436 0.2933 1 Ag Ag6 2 0.1509 0.5568 0.9031 1 Ag Ag7 2 0.2541 0.2590 0.5024 1 Ag Ag8 2 0.3535 0.9495 0.0979 1 Ag Ag9 2 0.4473 0.6558 0.7037 1 ]
ALEX_PBE
agm001496062
KTlGe2I
data_[K1Tl1Ge2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6929] _cell_length_b [5.6929] _cell_length_c [6.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTlGe2I] _chemical_formula_sum '[K1 Tl1 Ge2 I1]' _cell_volume [199.7940] _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 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001573613
BaZnOs2Au
data_[Ba1Zn1Os2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6758] _cell_length_b [4.6758] _cell_length_c [5.7103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZnOs2Au] _chemical_formula_sum '[Ba1 Zn1 Os2 Au1]' _cell_volume [124.8447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005639382
Ac4Tl2Hg3
data_[Ac8Tl4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0677] _cell_length_b [5.3576] _cell_length_c [9.4885] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Tl2Hg3] _chemical_formula_sum '[Ac8 Tl4 Hg6]' _cell_volume [608.0733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0978 0.0000 0.8449 1 Ac Ac1 4 0.1425 0.5000 0.4240 1 Tl Tl2 4 0.2246 0.0000 0.2159 1 Hg Hg3 4 0.1197 0.5000 0.0627 1 Hg Hg4 2 0.0000 0.0000 0.5000 1 ]
MP
mvc-5990
Ca2YMoO5
data_[Ca8Y4Mo4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.3530] _cell_length_b [5.9630] _cell_length_c [5.8174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ca2YMoO5] _chemical_formula_sum '[Ca8 Y4 Mo4 O20]' _cell_volume [532.5785] _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 8 0.1066 0.5211 0.4769 1 Y Y1 4 0.2500 0.0480 0.4457 1 Mo Mo2 4 0.0000 0.0000 0.5158 1 O O3 8 0.0376 0.2368 0.2559 1 O O4 8 0.1351 0.6121 0.0663 1 O O5 4 0.2500 0.1043 0.0684 1 ]
ALEX_SCAN
agm003159546
MgInHg
data_[Mg1In1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3842] _cell_length_b [3.3842] _cell_length_c [6.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MgInHg] _chemical_formula_sum '[Mg1 In1 Hg1]' _cell_volume [67.9715] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.3208 1 In In1 1 0.6667 0.3333 0.6687 1 Hg Hg2 1 0.3333 0.6667 0.0105 1 ]
ALEX_PBE
agm006123340
Pm6ThO12
data_[Pm18Th3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.4411] _cell_length_b [10.4411] _cell_length_c [9.6873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm6ThO12] _chemical_formula_sum '[Pm18 Th3 O36]' _cell_volume [914.5888] _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 [ Pm Pm0 18 0.0459 0.2568 0.6485 1 Th Th1 3 0.0000 0.0000 0.0000 1 O O2 18 0.0368 0.2201 0.3982 1 O O3 18 0.0415 0.2123 0.8922 1 ]
OQMD
1042156
MgScPt2
data_[Mg2Sc2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3905] _cell_length_b [4.3905] _cell_length_c [8.5868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MgScPt2] _chemical_formula_sum '[Mg2 Sc2 Pt4]' _cell_volume [143.3477] _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 0.0000 1 Sc Sc1 2 0.3333 0.6667 0.2500 1 Pt Pt2 4 0.3333 0.6667 0.5923 1 ]
ALEX_PBE
agm004550523
PrMg2(GaAg)2
data_[Pr3Mg6Ga6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [R-3m] _cell_length_a [4.5447] _cell_length_b [4.5447] _cell_length_c [24.6673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrMg2(GaAg)2] _chemical_formula_sum '[Pr3 Mg6 Ga6 Ag6]' _cell_volume [441.2193] _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 [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1379 1 Ga Ga2 6 0.0000 0.0000 0.2593 1 Ag Ag3 6 0.0000 0.0000 0.4320 1 ]
MP
mp-558828
K3Nb3(BO6)2
data_[K3Nb3B2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [8.9168] _cell_length_b [8.9168] _cell_length_c [4.0329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [K3Nb3(BO6)2] _chemical_formula_sum '[K3 Nb3 B2 O12]' _cell_volume [277.6903] _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 3 0.0000 0.5966 0.4983 1 Nb Nb1 3 0.0000 0.2471 0.0201 1 B B2 2 0.3333 0.6667 0.9822 1 O O3 6 0.1881 0.5044 0.9818 1 O O4 3 0.0000 0.2623 0.4814 1 O O5 3 0.0000 0.8209 0.9863 1 ]
ALEX_PBE
agm005257529
NdEu(FeO3)4
data_[Nd1Eu1Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3886] _cell_length_b [5.3886] _cell_length_c [7.6532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdEu(FeO3)4] _chemical_formula_sum '[Nd1 Eu1 Fe4 O12]' _cell_volume [222.2285] _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 [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.0000 1 Fe Fe2 4 0.0000 0.5000 0.2494 1 O O3 8 0.2478 0.2478 0.2534 1 O O4 2 0.0000 0.5000 0.0000 1 O O5 2 0.0000 0.5000 0.5000 1 ]
MP
mp-543044
BaLiAlF6
data_[Ba4Li4Al4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4248] _cell_length_b [10.3210] _cell_length_c [8.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3481] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [BaLiAlF6] _chemical_formula_sum '[Ba4 Li4 Al4 F24]' _cell_volume [484.2589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2970 0.6869 0.0045 1 Li Li1 4 0.2389 0.0858 0.1751 1 Al Al2 4 0.2381 0.0885 0.7687 1 F F3 4 0.0617 0.6582 0.6975 1 F F4 4 0.1101 0.5756 0.2932 1 F F5 4 0.1699 0.0893 0.5593 1 F F6 4 0.3308 0.1023 0.9680 1 F F7 4 0.3882 0.2490 0.7404 1 F F8 4 0.4712 0.5103 0.7907 1 ]
ALEX_PBE
agm004066898
KSrTa2
data_[K2Sr2Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3109] _cell_length_b [3.1048] _cell_length_c [9.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KSrTa2] _chemical_formula_sum '[K2 Sr2 Ta4]' _cell_volume [266.6649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0058 0.5000 0.5594 1 Sr Sr1 2 0.2383 0.5000 0.1667 1 Ta Ta2 2 0.2616 0.0000 0.8466 1 Ta Ta3 2 0.4943 0.5000 0.9273 1 ]
OQMD
1486707
C(ClF)2
data_[C4Cl8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5203] _cell_length_b [4.4979] _cell_length_c [8.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [C(ClF)2] _chemical_formula_sum '[C4 Cl8 F8]' _cell_volume [312.2171] _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 [ C C0 4 0.0000 0.2030 0.2500 1 Cl Cl1 8 0.1329 0.4247 0.2132 1 F F2 8 0.0817 0.0232 0.3966 1 ]
ALEX_PBE
agm004845351
LaTb2PrP4
data_[La1Tb2Pr1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1586] _cell_length_b [4.1363] _cell_length_c [7.1611] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTb2PrP4] _chemical_formula_sum '[La1 Tb2 Pr1 P4]' _cell_volume [199.9366] _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 [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.0000 0.5000 0.0000 1 La La2 1 0.5000 0.5000 0.5000 1 Pr Pr3 1 0.5000 0.0000 0.0000 1 P P4 2 0.2382 0.0000 0.2451 1 P P5 2 0.2388 0.5000 0.7472 1 ]
MP
mp-862635
ScSbRh2
data_[Sc4Sb4Rh8] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4752] _cell_length_b [6.4752] _cell_length_c [6.4752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScSbRh2] _chemical_formula_sum '[Sc4 Sb4 Rh8]' _cell_volume [271.4989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003781015
Tl2CuAs
data_[Tl4Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2908] _cell_length_b [5.5179] _cell_length_c [8.6177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tl2CuAs] _chemical_formula_sum '[Tl4 Cu2 As2]' _cell_volume [204.0331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0650 1 Tl Tl1 2 0.5000 0.0000 0.4172 1 Cu Cu2 2 0.5000 0.0000 0.8163 1 As As3 2 0.0000 0.0000 0.6983 1 ]
QE_TB
JQE-814176
TiO
data_[Ti8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [4.8966] _cell_length_b [4.8966] _cell_length_c [4.8966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TiO] _chemical_formula_sum '[Ti8 O8]' _cell_volume [117.4054] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0000 0.0000 0.5000 1 O O1 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001290952
TiAlPdPt
data_[Ti4Al4Pd4Pt4] 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 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2572] _cell_length_b [6.2572] _cell_length_c [6.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiAlPdPt] _chemical_formula_sum '[Ti4 Al4 Pd4 Pt4]' _cell_volume [244.9795] _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 0.7500 1 Al Al1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002685142
HfHgH2
data_[Hf4Hg4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7708] _cell_length_b [5.7708] _cell_length_c [5.7708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfHgH2] _chemical_formula_sum '[Hf4 Hg4 H8]' _cell_volume [192.1757] _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 Hg Hg1 4 0.0000 0.0000 0.5000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003601033
ZrVH
data_[Zr4V4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1597] _cell_length_b [4.8296] _cell_length_c [3.3359] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1939] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrVH] _chemical_formula_sum '[Zr4 V4 H4]' _cell_volume [156.3715] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1422 0.0000 0.3622 1 V V1 4 0.1033 0.5000 0.8575 1 H H2 4 0.0000 0.2504 0.5000 1 ]
ALEX_PBE
agm005194330
AcLaTmCd
data_[Ac1La1Tm1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8044] _cell_length_b [3.8044] _cell_length_c [9.1416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcLaTmCd] _chemical_formula_sum '[Ac1 La1 Tm1 Cd1]' _cell_volume [132.3109] _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 [ Ac Ac0 1 0.0000 0.0000 0.0849 1 La La1 1 0.5000 0.5000 0.7855 1 Tm Tm2 1 0.5000 0.5000 0.3639 1 Cd Cd3 1 0.0000 0.0000 0.5503 1 ]
ALEX_PBE
agm001277592
SmPuSb
data_[Sm1Pu1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.2938] _cell_length_b [5.2938] _cell_length_c [3.3039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SmPuSb] _chemical_formula_sum '[Sm1 Pu1 Sb1]' _cell_volume [80.1843] _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 [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.3333 0.6667 0.0000 1 Sb Sb2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm006048015
LaSc5Ir4
data_[La1Sc5Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2406] _cell_length_b [3.2406] _cell_length_c [18.4471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSc5Ir4] _chemical_formula_sum '[La1 Sc5 Ir4]' _cell_volume [193.7193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.5000 0.5000 0.1510 1 Sc Sc2 2 0.5000 0.5000 0.3242 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.0000 0.2339 1 Ir Ir5 2 0.0000 0.0000 0.4118 1 ]
ALEX_PBE
agm003477895
Nd5Ag2Bi
data_[Nd20Ag8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4762] _cell_length_b [8.4762] _cell_length_c [13.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Nd5Ag2Bi] _chemical_formula_sum '[Nd20 Ag8 Bi4]' _cell_volume [969.5591] _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 16 0.1533 0.3467 0.6465 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.1345 0.6345 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003628727
Hf2GeIr
data_[Hf6Ge3Ir3] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4070] _cell_length_b [4.4070] _cell_length_c [14.6762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2GeIr] _chemical_formula_sum '[Hf6 Ge3 Ir3]' _cell_volume [246.8456] _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 [ Hf Hf0 3 0.0000 0.0000 0.6920 1 Hf Hf1 3 0.0000 0.0000 0.8973 1 Ge Ge2 3 0.0000 0.0000 0.1075 1 Ir Ir3 3 0.0000 0.0000 0.5141 1 ]
OQMD
736807
Zn2TcSn
data_[Zn8Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4108] _cell_length_b [6.4108] _cell_length_c [6.4108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn2TcSn] _chemical_formula_sum '[Zn8 Tc4 Sn4]' _cell_volume [263.4694] _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 [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1103573
Li6Sn2O7
data_[Li6Sn2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2444] _cell_length_b [5.2601] _cell_length_c [5.9551] _cell_angle_alpha [72.9664] _cell_angle_beta [89.2540] _cell_angle_gamma [79.3457] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li6Sn2O7] _chemical_formula_sum '[Li6 Sn2 O7]' _cell_volume [154.2149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.1288 0.2830 0.1719 1 Li Li1 2 0.1342 0.3211 0.6753 1 Li Li2 2 0.4269 0.7346 0.5599 1 Sn Sn3 2 0.3581 0.7550 0.0700 1 O O4 2 0.2384 0.5192 0.3693 1 O O5 2 0.2667 0.5157 0.8726 1 O O6 2 0.4992 0.0016 0.2391 1 O O7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004922627
Tl2TcSnO6
data_[Tl8Tc4Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1469] _cell_length_b [8.1469] _cell_length_c [8.1469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2TcSnO6] _chemical_formula_sum '[Tl8 Tc4 Sn4 O24]' _cell_volume [540.7206] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2596 1 ]
ALEX_PBE
agm004641341
Li3Tb(NdS3)2
data_[Li6Tb2Nd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9601] _cell_length_b [12.0690] _cell_length_c [6.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3693] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Tb(NdS3)2] _chemical_formula_sum '[Li6 Tb2 Nd4 S12]' _cell_volume [521.2116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1597 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Nd Nd3 4 0.0000 0.3328 0.0000 1 S S4 8 0.2472 0.1627 0.2550 1 S S5 4 0.2419 0.0000 0.7462 1 ]
ALEX_PBE
agm004718335
Rb4Y3InS8
data_[Rb12Y9In3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1184] _cell_length_b [8.1184] _cell_length_c [23.0804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Y3InS8] _chemical_formula_sum '[Rb12 Y9 In3 S24]' _cell_volume [1317.3767] _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 [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 Y Y2 9 0.0000 0.5000 0.0000 1 In In3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0052 0.5026 0.7304 1 S S5 6 0.0000 0.0000 0.2692 1 ]
ALEX_PBE
agm006076282
Pm12Dy5Tm
data_[Pm24Dy10Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [11.1750] _cell_length_b [17.9941] _cell_length_c [5.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm12Dy5Tm] _chemical_formula_sum '[Pm24 Dy10 Tm2]' _cell_volume [1202.2648] _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 [ Pm Pm0 8 0.1628 0.3347 0.5000 1 Pm Pm1 8 0.1630 0.1642 0.0000 1 Pm Pm2 4 0.1592 0.5000 0.0000 1 Pm Pm3 4 0.1597 0.0000 0.5000 1 Dy Dy4 4 0.0000 0.1684 0.5000 1 Dy Dy5 4 0.0000 0.3308 0.0000 1 Dy Dy6 2 0.0000 0.5000 0.5000 1 Tm Tm7 2 0.0000 0.0000 0.0000 1 ]
OQMD
380683
KZnAs2
data_[K4Zn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0604] _cell_length_b [7.0604] _cell_length_c [7.0604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KZnAs2] _chemical_formula_sum '[K4 Zn4 As8]' _cell_volume [351.9488] _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 Zn Zn1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1078915
SbPPdO
data_[Sb1P1Pd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7722] _cell_length_b [3.7722] _cell_length_c [4.6051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbPPdO] _chemical_formula_sum '[Sb1 P1 Pd1 O1]' _cell_volume [65.5294] _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 [ Sb Sb0 1 0.0000 0.0000 0.5000 1 P P1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
OQMD
476463
CeLu2Mo
data_[Ce4Lu8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3751] _cell_length_b [7.3751] _cell_length_c [7.3751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeLu2Mo] _chemical_formula_sum '[Ce4 Lu8 Mo4]' _cell_volume [401.1501] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Lu Lu1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001175390
CdGa4Sb
data_[Cd4Ga16Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0825] _cell_length_b [8.0825] _cell_length_c [8.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdGa4Sb] _chemical_formula_sum '[Cd4 Ga16 Sb4]' _cell_volume [528.0051] _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 0.2500 0.2500 0.7500 1 Ga Ga1 16 0.1249 0.1249 0.3751 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001521378
MnCdMoAs2
data_[Mn1Cd1Mo1As2] 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 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5486] _cell_length_b [4.5486] _cell_length_c [5.0169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCdMoAs2] _chemical_formula_sum '[Mn1 Cd1 Mo1 As2]' _cell_volume [103.7991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004583024
Ac6Co(IrBr)2
data_[Ac12Co2Ir4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5190] _cell_length_b [13.0510] _cell_length_c [8.4611] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1617] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Co(IrBr)2] _chemical_formula_sum '[Ac12 Co2 Ir4 Br4]' _cell_volume [793.3281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2288 0.1633 0.6943 1 Ac Ac1 4 0.2364 0.5000 0.6932 1 Co Co2 2 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.3308 0.5000 1 Br Br4 4 0.0000 0.1660 0.0000 1 ]
ALEX_PBE
agm004646771
Sr3Ca(TbTe3)2
data_[Sr6Ca2Tb4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8724] _cell_length_b [13.6308] _cell_length_c [7.9646] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3Ca(TbTe3)2] _chemical_formula_sum '[Sr6 Ca2 Tb4 Te12]' _cell_volume [807.0575] _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 4 0.0000 0.1655 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Tb Tb3 4 0.0000 0.3335 0.0000 1 Te Te4 8 0.2459 0.1683 0.2328 1 Te Te5 4 0.2408 0.5000 0.2318 1 ]
ALEX_PBE
agm004610412
Na3U2TlS6
data_[Na6U4Tl2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5510] _cell_length_b [4.0421] _cell_length_c [8.4493] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3U2TlS6] _chemical_formula_sum '[Na6 U4 Tl2 S12]' _cell_volume [589.7701] _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 0.1546 0.0000 0.8392 1 Na Na1 2 0.0000 0.5000 0.5000 1 U U2 4 0.1681 0.0000 0.3394 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 S S4 4 0.0197 0.0000 0.2804 1 S S5 4 0.1733 0.5000 0.5655 1 S S6 4 0.1790 0.5000 0.1287 1 ]
ALEX_PBE
agm004951764
NaLa2PbO6
data_[Na2La4Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8650] _cell_length_b [6.1677] _cell_length_c [10.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [122.8769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaLa2PbO6] _chemical_formula_sum '[Na2 La4 Pb2 O12]' _cell_volume [308.5418] _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 0.5000 0.0000 0.5000 1 La La1 4 0.2839 0.0604 0.7611 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0927 0.0824 0.2345 1 O O4 4 0.2702 0.7090 0.0916 1 O O5 4 0.3605 0.1750 0.0523 1 ]
ALEX_PBE
agm004992554
Ac2TeSeS
data_[Ac8Te4Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2907] _cell_length_b [4.8842] _cell_length_c [11.9544] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2TeSeS] _chemical_formula_sum '[Ac8 Te4 Se4 S4]' _cell_volume [743.3320] _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 4 0.0958 0.5000 0.8646 1 Ac Ac1 4 0.1772 0.0000 0.5729 1 Te Te2 4 0.1962 0.0000 0.1336 1 Se Se3 4 0.0649 0.0000 0.6943 1 S S4 4 0.1339 0.5000 0.3906 1 ]
ALEX_PBE
agm005935147
Dy4CdHg3
data_[Dy8Cd2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2479] _cell_length_b [5.2479] _cell_length_c [15.0223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy4CdHg3] _chemical_formula_sum '[Dy8 Cd2 Hg6]' _cell_volume [413.7257] _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 [ Dy Dy0 8 0.0000 0.5000 0.1257 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.2507 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003915341
AlTl2Cl
data_[Al2Tl4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3319] _cell_length_b [4.3319] _cell_length_c [10.9142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AlTl2Cl] _chemical_formula_sum '[Al2 Tl4 Cl2]' _cell_volume [204.8093] _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 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.5000 0.7500 1 ]
OQMD
1497686
Dy3Mg3Pt2Rh
data_[Dy3Mg3Pt2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3528] _cell_length_b [7.3528] _cell_length_c [4.0503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy3Mg3Pt2Rh] _chemical_formula_sum '[Dy3 Mg3 Pt2 Rh1]' _cell_volume [189.6360] _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 [ Dy Dy0 3 0.0000 0.5926 0.0000 1 Mg Mg1 3 0.0000 0.2437 0.5000 1 Pt Pt2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003538631
PrGa2Ni9
data_[Pr1Ga2Ni9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.0711] _cell_length_b [8.0711] _cell_length_c [2.7873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PrGa2Ni9] _chemical_formula_sum '[Pr1 Ga2 Ni9]' _cell_volume [157.2448] _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 [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.0000 1 Ni Ni2 6 0.1883 0.3766 0.5000 1 Ni Ni3 3 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-768056
Sc2Si
data_[Sc2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8581] _cell_length_b [4.0202] _cell_length_c [5.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sc2Si] _chemical_formula_sum '[Sc2 Si1]' _cell_volume [98.1479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.4000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm005805242
Er6Zn2Tc
data_[Er24Zn8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3380] _cell_length_b [9.5982] _cell_length_c [9.8804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6Zn2Tc] _chemical_formula_sum '[Er24 Zn8 Tc4]' _cell_volume [885.5687] _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 [ Er Er0 8 0.0000 0.1762 0.2484 1 Er Er1 8 0.1724 0.5000 0.2301 1 Er Er2 8 0.2361 0.3093 0.5000 1 Zn Zn3 4 0.0000 0.3639 0.0000 1 Zn Zn4 4 0.1300 0.0000 0.5000 1 Tc Tc5 2 0.0000 0.0000 0.0000 1 Tc Tc6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003709331
La3HoCd
data_[La6Ho2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8917] _cell_length_b [10.8842] _cell_length_c [8.2730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3HoCd] _chemical_formula_sum '[La6 Ho2 Cd2]' _cell_volume [350.4225] _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 4 0.0000 0.2488 0.7569 1 La La1 2 0.0000 0.5000 0.4489 1 Ho Ho2 2 0.0000 0.5000 0.0575 1 Cd Cd3 2 0.0000 0.0000 0.2299 1 ]
ALEX_PBE
agm002910663
Ta(BO)2
data_[Ta2B4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4325] _cell_length_b [3.4325] _cell_length_c [7.2253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(BO)2] _chemical_formula_sum '[Ta2 B4 O4]' _cell_volume [85.1304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3934 1 O O2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005875966
Hf3ZrPt12
data_[Hf3Zr1Pt12] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0413] _cell_length_b [4.0413] _cell_length_c [16.1118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf3ZrPt12] _chemical_formula_sum '[Hf3 Zr1 Pt12]' _cell_volume [263.1367] _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 2 0.0000 0.0000 0.2504 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1261 1 Pt Pt4 4 0.0000 0.5000 0.3753 1 Pt Pt5 2 0.5000 0.5000 0.2507 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 Pt Pt7 1 0.5000 0.5000 0.5000 1 ]
OQMD
534891
RbTb2Si
data_[Rb4Tb8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5281] _cell_length_b [7.5281] _cell_length_c [7.5281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTb2Si] _chemical_formula_sum '[Rb4 Tb8 Si4]' _cell_volume [426.6418] _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 [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Tb Tb1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-28897
BIrPd
data_[B16Ir16Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.8537] _cell_length_b [10.2507] _cell_length_c [6.6980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [BIrPd] _chemical_formula_sum '[B16 Ir16 Pd16]' _cell_volume [607.8866] _cell_formula_units_Z [16] 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 16 0.0593 0.2347 0.0206 1 Ir Ir1 16 0.0138 0.1324 0.7510 1 Pd Pd2 16 0.0865 0.1155 0.3396 1 ]
OQMD
709316
LiMgVIn
data_[Li4Mg4V4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6351] _cell_length_b [6.6351] _cell_length_c [6.6351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMgVIn] _chemical_formula_sum '[Li4 Mg4 V4 In4]' _cell_volume [292.1012] _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 Mg Mg1 4 0.0000 0.0000 0.5000 1 V V2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004965960
Cs2NaWBr6
data_[Cs12Na6W6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8668] _cell_length_b [7.8668] _cell_length_c [40.1536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2NaWBr6] _chemical_formula_sum '[Cs12 Na6 W6 Br36]' _cell_volume [2152.0688] _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 [ Cs Cs0 6 0.0000 0.0000 0.1265 1 Cs Cs1 6 0.0000 0.0000 0.2952 1 Na Na2 6 0.0000 0.0000 0.4131 1 W W3 3 -0.0000 -0.0000 0.5000 1 W W4 3 0.0000 0.0000 0.0000 1 Br Br5 18 0.0177 0.5089 0.1292 1 Br Br6 18 0.0219 0.5110 0.7047 1 ]
ALEX_PBE
agm004008005
CuReNi2
data_[Cu1Re1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5943] _cell_length_b [3.6471] _cell_length_c [5.1620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuReNi2] _chemical_formula_sum '[Cu1 Re1 Ni2]' _cell_volume [48.8415] _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 [ Re Re0 1 0.5000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.2456 1 ]
ALEX_PBE
agm006039920
SmPa3Ge4
data_[Sm1Pa3Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.6011] _cell_length_b [7.6011] _cell_length_c [3.0861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmPa3Ge4] _chemical_formula_sum '[Sm1 Pa3 Ge4]' _cell_volume [178.3020] _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 [ Sm Sm0 1 0.5000 0.5000 0.0000 1 Pa Pa1 2 0.0000 0.5000 0.0000 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2453 0.2453 0.5000 1 ]
ALEX_PBE
agm003675337
Sr5NiO6
data_[Sr10Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1913] _cell_length_b [10.7859] _cell_length_c [6.1594] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr5NiO6] _chemical_formula_sum '[Sr10 Ni2 O12]' _cell_volume [388.6147] _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 4 0.0000 0.1621 0.5000 1 Sr Sr1 4 0.0000 0.3326 0.0000 1 Sr Sr2 2 0.0000 0.5000 0.5000 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2398 0.1579 0.2430 1 O O5 4 0.2311 0.0000 0.7667 1 ]
ALEX_PBE
agm002831565
Cd2GaAs
data_[Cd8Ga4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0615] _cell_length_b [8.0615] _cell_length_c [5.6476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cd2GaAs] _chemical_formula_sum '[Cd8 Ga4 As4]' _cell_volume [367.0238] _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 8 0.2230 0.2500 0.1250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002287825
CeMn2Cu3
data_[Ce1Mn2Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0584] _cell_length_b [5.0584] _cell_length_c [4.2272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CeMn2Cu3] _chemical_formula_sum '[Ce1 Mn2 Cu3]' _cell_volume [93.6702] _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 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.0000 1 Cu Cu2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004948070
NaRu(PbO3)2
data_[Na2Ru2Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6487] _cell_length_b [5.8834] _cell_length_c [9.9073] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaRu(PbO3)2] _chemical_formula_sum '[Na2 Ru2 Pb4 O12]' _cell_volume [274.7498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.5000 0.0000 0.5000 1 Pb Pb2 4 0.2150 0.5483 0.2336 1 O O3 4 0.1720 0.6773 0.9543 1 O O4 4 0.2492 0.2358 0.9152 1 O O5 4 0.4088 0.5739 0.7838 1 ]
ALEX_PBE
agm004031957
CoIrRu2
data_[Co2Ir2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7338] _cell_length_b [4.3826] _cell_length_c [9.0876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CoIrRu2] _chemical_formula_sum '[Co2 Ir2 Ru4]' _cell_volume [108.8808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5002 1 Ru Ru1 2 0.0000 0.0000 0.0026 1 Ru Ru2 2 0.0000 0.5000 0.2227 1 Ir Ir3 2 0.0000 0.5000 0.7746 1 ]
ALEX_PBE
agm003139428
CsVS2
data_[Cs1V1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7608] _cell_length_b [3.7608] _cell_length_c [8.1910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CsVS2] _chemical_formula_sum '[Cs1 V1 S2]' _cell_volume [100.3278] _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 [ Cs Cs0 1 0.6667 0.3333 0.4508 1 V V1 1 0.3333 0.6667 0.9955 1 S S2 1 0.0000 0.0000 0.1552 1 S S3 1 0.6667 0.3333 0.8535 1 ]
OQMD
470308
K2HfAg
data_[K8Hf4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3036] _cell_length_b [8.3036] _cell_length_c [8.3036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HfAg] _chemical_formula_sum '[K8 Hf4 Ag4]' _cell_volume [572.5297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003801476
ReMo2
data_[Re1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3020] _cell_length_b [4.3020] _cell_length_c [3.0029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReMo2] _chemical_formula_sum '[Re1 Mo2]' _cell_volume [55.5764] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-435754
SNF
data_[S4N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.5246] _cell_length_b [4.5246] _cell_length_c [4.5246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SNF] _chemical_formula_sum '[S4 N4 F4]' _cell_volume [92.6287] _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 [ S S0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 F F2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1214947
Ag
data_[Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.2289] _cell_length_b [5.2289] _cell_length_c [5.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ag] _chemical_formula_sum '[Ag8]' _cell_volume [142.9616] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 6 0.0000 0.5000 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006076673
Dy(NiPd2)4
data_[Dy2Ni8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.8435] _cell_length_b [8.8435] _cell_length_c [5.0068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy(NiPd2)4] _chemical_formula_sum '[Dy2 Ni8 Pd16]' _cell_volume [391.5656] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Pd Pd2 8 0.0000 0.2173 0.5000 1 Pd Pd3 8 0.0000 0.3447 0.0000 1 ]
ALEX_PBE
agm003526526
Ta(Ti4Bi)2
data_[Ta2Ti16Bi4] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6004] _cell_length_b [4.8118] _cell_length_c [7.4548] _cell_angle_alpha [90.0000] _cell_angle_beta [122.8998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ta(Ti4Bi)2] _chemical_formula_sum '[Ta2 Ti16 Bi4]' _cell_volume [409.6177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 Ti Ti1 4 0.0418 0.0000 0.7411 1 Ti Ti2 4 0.0792 0.5000 0.4373 1 Ti Ti3 4 0.1267 0.0000 0.1652 1 Ti Ti4 4 0.1704 0.5000 0.8844 1 Bi Bi5 4 0.2225 0.0000 0.6532 1 ]
ALEX_PBE
agm005852581
Tl2PbI4
data_[Tl4Pb2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.2600] _cell_length_b [14.0890] _cell_length_c [4.8023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl2PbI4] _chemical_formula_sum '[Tl4 Pb2 I8]' _cell_volume [694.1835] _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 0.5000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.2329 0.0000 1 I I3 4 0.2199 0.0000 0.5000 1 ]
OQMD
1570592
TbY2Sb3
data_[Tb1Y2Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3914] _cell_length_b [4.3914] _cell_length_c [10.7642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbY2Sb3] _chemical_formula_sum '[Tb1 Y2 Sb3]' _cell_volume [179.7720] _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 [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Y Y1 2 0.3333 0.6667 0.1666 1 Sb Sb2 2 0.3333 0.6667 0.6669 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005100882
PrScPaO6
data_[Pr1Sc1Pa1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.7260] _cell_length_b [5.7260] _cell_length_c [4.7326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [PrScPaO6] _chemical_formula_sum '[Pr1 Sc1 Pa1 O6]' _cell_volume [134.3807] _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 [ Pr Pr0 1 0.6667 0.3333 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Pa Pa2 1 0.3333 0.6667 0.0000 1 O O3 6 0.0309 0.3318 0.7424 1 ]
OQMD
679287
BaTaO3
data_[Ba6Ta6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.7497] _cell_length_b [5.7497] _cell_length_c [16.6935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [BaTaO3] _chemical_formula_sum '[Ba6 Ta6 O18]' _cell_volume [477.9295] _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 [ Ba Ba0 6 0.0000 0.0000 0.1294 1 Ta Ta1 6 0.0000 0.0000 0.3387 1 O O2 18 0.0061 0.4143 0.9317 1 ]
ALEX_PBE
agm005853890
Cd2FePd9
data_[Cd2Fe1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9852] _cell_length_b [3.9852] _cell_length_c [11.9607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2FePd9] _chemical_formula_sum '[Cd2 Fe1 Pd9]' _cell_volume [189.9546] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.3294 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1550 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3265 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004302297
Al2TcOs
data_[Al6Tc3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8333] _cell_length_b [2.8333] _cell_length_c [25.0258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al2TcOs] _chemical_formula_sum '[Al6 Tc3 Os3]' _cell_volume [173.9877] _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 [ Al Al0 6 0.0000 0.0000 0.2492 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 Os Os2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003793273
InNiP2
data_[In1Ni1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2566] _cell_length_b [4.2566] _cell_length_c [3.5722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InNiP2] _chemical_formula_sum '[In1 Ni1 P2]' _cell_volume [64.7219] _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 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003549574
Ba(HgPd)3
data_[Ba6Hg18Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4795] _cell_length_b [7.4795] _cell_length_c [19.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba(HgPd)3] _chemical_formula_sum '[Ba6 Hg18 Pd18]' _cell_volume [967.2879] _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 [ Ba Ba0 6 0.0000 0.0000 0.3526 1 Hg Hg1 18 0.0620 0.5941 0.8689 1 Pd Pd2 18 0.0328 0.2312 0.9399 1 ]
ALEX_SCAN
agm003887540
YReAu
data_[Y4Re4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4359] _cell_length_b [6.4359] _cell_length_c [6.4359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YReAu] _chemical_formula_sum '[Y4 Re4 Au4]' _cell_volume [266.5829] _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 0.2500 0.2500 0.2500 1 Re Re1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
OQMD
955451
CsPaIn
data_[Cs4Pa4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4610] _cell_length_b [7.4610] _cell_length_c [7.4610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsPaIn] _chemical_formula_sum '[Cs4 Pa4 In4]' _cell_volume [415.3204] _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 [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 In In2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002214016
Eu(CdGe)2
data_[Eu2Cd4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1233] _cell_length_b [6.1066] _cell_length_c [6.5949] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Eu(CdGe)2] _chemical_formula_sum '[Eu2 Cd4 Ge4]' _cell_volume [221.3932] _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 [ Eu Eu0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.2506 0.5000 1 Ge Ge2 4 0.1111 0.5000 0.2094 1 ]