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8.78k
ALEX_PBE
agm004951348
LiHo2NpO6
data_[Li3Ho6Np3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.7255] _cell_length_b [5.7255] _cell_length_c [15.0613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiHo2NpO6] _chemical_formula_sum '[Li3 Ho6 Np3 O18]' _cell_volume [427.5885] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.2033 1 Ho Ho1 3 0.0000 0.0000 0.4721 1 Ho Ho2 3 0.0000 0.0000 0.9794 1 Np Np3 3 0.0000 0.0000 0.6821 1 O O4 9 0.0009 0.7167 0.5878 1 O O5 9 0.0310 0.3495 0.7462 1 ]
ALEX_PBE
agm005009823
CeFe2PN
data_[Ce4Fe8P4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5822] _cell_length_b [10.7613] _cell_length_c [6.7788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeFe2PN] _chemical_formula_sum '[Ce4 Fe8 P4 N4]' _cell_volume [261.3172] _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 0.0411 0.7500 1 Fe Fe1 8 0.0000 0.3268 0.5574 1 P P2 4 0.0000 0.2317 0.2500 1 N N3 4 0.0000 0.5000 0.0000 1 ]
OQMD
577307
LaSmTl
data_[La4Sm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3829] _cell_length_b [7.3829] _cell_length_c [7.3829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSmTl] _chemical_formula_sum '[La4 Sm4 Tl4]' _cell_volume [402.4167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005827767
TiIrO4
data_[Ti4Ir4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.5977] _cell_length_b [6.5977] _cell_length_c [6.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [TiIrO4] _chemical_formula_sum '[Ti4 Ir4 O16]' _cell_volume [262.4924] _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 0.0000 0.0000 0.0075 1 Ir Ir1 4 0.0000 0.0000 0.4986 1 O O2 8 0.0000 0.1994 0.2415 1 O O3 8 0.0000 0.1995 0.7554 1 ]
OQMD
1051769
CdSnSeO
data_[Cd4Sn4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.3341] _cell_length_b [7.5248] _cell_length_c [7.6494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [CdSnSeO] _chemical_formula_sum '[Cd4 Sn4 Se4 O4]' _cell_volume [364.5900] _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 0.0318 0.9162 0.9162 1 Sn Sn1 4 0.0728 0.3390 0.1320 1 Se Se2 4 0.1065 0.0863 0.6002 1 O O3 4 0.1348 0.6571 0.4882 1 ]
ALEX_PBE
agm003509765
NdSm7Ho2
data_[Nd2Sm14Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8812] _cell_length_b [16.1105] _cell_length_c [5.7143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NdSm7Ho2] _chemical_formula_sum '[Nd2 Sm14 Ho4]' _cell_volume [817.6075] _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 [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Sm Sm1 8 0.1785 0.1160 0.5000 1 Sm Sm2 4 0.0000 0.2251 0.0000 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Ho Ho4 4 0.0000 0.2960 0.5000 1 ]
MP
mp-669382
Co
data_[Co46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.8600] _cell_length_b [7.8600] _cell_length_c [9.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Co] _chemical_formula_sum '[Co46]' _cell_volume [518.2484] _cell_formula_units_Z [46] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0018 0.5009 0.0966 1 Co Co1 6 0.0292 0.5146 0.8468 1 Co Co2 6 0.1624 0.3248 0.7262 1 Co Co3 6 0.1632 0.3265 0.9779 1 Co Co4 6 0.1755 0.3510 0.4782 1 Co Co5 6 0.1886 0.3772 0.2277 1 Co Co6 2 0.0000 0.0000 0.1043 1 Co Co7 2 0.0000 0.0000 0.3518 1 Co Co8 2 0.3333 0.6667 0.3841 1 Co Co9 2 0.3333 0.6667 0.6788 1 Co Co10 2 0.3333 0.6667 0.9897 1 ]
OQMD
412303
Co2TcSn
data_[Co8Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0755] _cell_length_b [6.0755] _cell_length_c [6.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co2TcSn] _chemical_formula_sum '[Co8 Tc4 Sn4]' _cell_volume [224.2579] _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 [ Co Co0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1227813
BaScO2F
data_[Ba1Sc1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2069] _cell_length_b [4.2069] _cell_length_c [4.2114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaScO2F] _chemical_formula_sum '[Ba1 Sc1 O2 F1]' _cell_volume [74.5353] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
OQMD
499247
GdHgPb2
data_[Gd4Hg4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5288] _cell_length_b [7.5288] _cell_length_c [7.5288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdHgPb2] _chemical_formula_sum '[Gd4 Hg4 Pb8]' _cell_volume [426.7455] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005739056
SrCaHg6
data_[Sr1Ca1Hg6] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.3807] _cell_length_b [6.8958] _cell_length_c [5.7263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrCaHg6] _chemical_formula_sum '[Sr1 Ca1 Hg6]' _cell_volume [212.4691] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.3412 1 Ca Ca1 1 0.5000 0.5000 0.6482 1 Hg Hg2 2 0.0000 0.2622 0.8329 1 Hg Hg3 2 0.5000 0.2602 0.1617 1 Hg Hg4 1 0.0000 0.5000 0.3226 1 Hg Hg5 1 0.5000 0.0000 0.6988 1 ]
OQMD
949896
YbNpMn
data_[Yb4Np4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0389] _cell_length_b [6.0389] _cell_length_c [6.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbNpMn] _chemical_formula_sum '[Yb4 Np4 Mn4]' _cell_volume [220.2237] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Np Np1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002705729
AgAs2N
data_[Ag4As8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3303] _cell_length_b [6.3303] _cell_length_c [6.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgAs2N] _chemical_formula_sum '[Ag4 As8 N4]' _cell_volume [253.6707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004388307
Li2AlTc
data_[Li2Al1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7019] _cell_length_b [4.4177] _cell_length_c [4.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Li2AlTc] _chemical_formula_sum '[Li2 Al1 Tc1]' _cell_volume [56.1803] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Li Li1 1 0.5000 0.0000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Tc Tc3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002082163
B4C
data_[B8C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.8586] _cell_length_b [2.8252] _cell_length_c [8.9198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [B4C] _chemical_formula_sum '[B8 C2]' _cell_volume [72.0379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.0000 0.0000 0.3761 1 B B1 2 0.0000 0.0000 0.7461 1 B B2 2 0.5000 0.0000 0.6439 1 B B3 2 0.5000 0.0000 0.8613 1 C C4 2 0.5000 0.0000 0.4685 1 ]
ALEX_PBE
agm003436051
Mg3CdPt2
data_[Mg3Cd1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0504] _cell_length_b [3.0504] _cell_length_c [11.4786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg3CdPt2] _chemical_formula_sum '[Mg3 Cd1 Pt2]' _cell_volume [106.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.2961 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Pt Pt3 2 0.5000 0.5000 0.1518 1 ]
ALEX_PBE
agm003434415
NdHo2Zn3
data_[Nd1Ho2Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5905] _cell_length_b [3.5905] _cell_length_c [10.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHo2Zn3] _chemical_formula_sum '[Nd1 Ho2 Zn3]' _cell_volume [139.5735] _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 Ho Ho1 2 0.0000 0.0000 0.1626 1 Zn Zn2 2 0.5000 0.5000 0.3195 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1625840
HoEr6Tm
data_[Ho1Er6Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.1434] _cell_length_b [7.1434] _cell_length_c [5.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HoEr6Tm] _chemical_formula_sum '[Ho1 Er6 Tm1]' _cell_volume [244.3239] _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 [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Er Er1 3 0.3335 0.1668 0.5000 1 Er Er2 3 0.5002 0.0004 0.0000 1 Tm Tm3 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003627769
Nd2SmAl
data_[Nd8Sm4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3816] _cell_length_b [7.0797] _cell_length_c [12.2791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Nd2SmAl] _chemical_formula_sum '[Nd8 Sm4 Al4]' _cell_volume [467.8401] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2324 0.4116 1 Nd Nd1 2 0.0000 0.0000 0.1783 1 Nd Nd2 2 0.5000 0.0000 0.8222 1 Sm Sm3 4 0.5000 0.2330 0.5887 1 Al Al4 2 0.0000 0.0000 0.6650 1 Al Al5 2 0.5000 0.0000 0.3338 1 ]
OQMD
1671339
Ce2NdAl3Cu2Ni
data_[Ce4Nd2Al6Cu4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1688] _cell_length_b [12.5193] _cell_length_c [7.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2NdAl3Cu2Ni] _chemical_formula_sum '[Ce4 Nd2 Al6 Cu4 Ni2]' _cell_volume [373.4054] _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 4 0.0000 0.2065 0.2068 1 Nd Nd1 2 0.0000 0.0000 0.5881 1 Al Al2 4 0.5000 0.1103 0.8871 1 Al Al3 2 0.5000 0.0000 0.2235 1 Cu Cu4 4 0.5000 0.1641 0.5015 1 Ni Ni5 2 0.0000 0.0000 0.9974 1 ]
OQMD
1461553
TmB4W
data_[Tm1B4W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1154] _cell_length_b [3.1154] _cell_length_c [7.0312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TmB4W] _chemical_formula_sum '[Tm1 B4 W1]' _cell_volume [59.0987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 B B1 4 0.3333 0.6667 0.2696 1 W W2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1714554
CoB2PtO6
data_[Co3B6Pt3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.6796] _cell_length_b [4.6796] _cell_length_c [14.5865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CoB2PtO6] _chemical_formula_sum '[Co3 B6 Pt3 O18]' _cell_volume [276.6354] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 B B1 6 0.0000 0.0000 0.2454 1 Pt Pt2 3 -0.0000 0.0000 0.5000 1 O O3 18 0.0020 0.7063 0.2477 1 ]
ALEX_PBE
agm004449156
NaC
data_[Na8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [6.9276] _cell_length_b [6.9276] _cell_length_c [6.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [NaC] _chemical_formula_sum '[Na8 C8]' _cell_volume [332.4727] _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 [ Na Na0 8 0.2168 0.2168 0.7832 1 C C1 8 0.0801 0.0801 0.0801 1 ]
ALEX_PBE
agm003750120
CrIr4Os
data_[Cr3Ir12Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0435] _cell_length_b [4.0435] _cell_length_c [20.8385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CrIr4Os] _chemical_formula_sum '[Cr3 Ir12 Os3]' _cell_volume [295.0616] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 -0.0000 -0.0000 0.5000 1 Ir Ir1 6 0.0000 0.0000 0.1260 1 Ir Ir2 6 0.0000 0.0000 0.3810 1 Os Os3 3 0.0000 0.0000 0.0000 1 ]
MP
mp-1202605
Nd26Ga7Co10
data_[Nd52Ga14Co20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.9507] _cell_length_b [11.9507] _cell_length_c [15.4300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nd26Ga7Co10] _chemical_formula_sum '[Nd52 Ga14 Co20]' _cell_volume [2203.7255] _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 [ Nd Nd0 16 0.0744 0.7936 0.1183 1 Nd Nd1 16 0.0806 0.2062 0.3126 1 Nd Nd2 8 0.0858 0.7956 0.5000 1 Nd Nd3 4 0.0000 0.5000 0.1573 1 Nd Nd4 4 0.0000 0.5000 0.3847 1 Nd Nd5 4 0.1590 0.3410 0.0000 1 Ga Ga6 8 0.1622 0.6622 0.2929 1 Ga Ga7 4 0.1525 0.3475 0.5000 1 Ga Ga8 2 0.0000 0.0000 0.0000 1 Co Co9 8 0.1950 0.3050 0.1797 1 Co Co10 4 0.0000 0.0000 0.2282 1 Co Co11 4 0.0000 0.0000 0.4083 1 Co Co12 4 0.0924 0.5924 0.0000 1 ]
ALEX_PBE
agm003558851
SmDy3Te4
data_[Sm2Dy6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8713] _cell_length_b [12.3802] _cell_length_c [4.3154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SmDy3Te4] _chemical_formula_sum '[Sm2 Dy6 Te8]' _cell_volume [473.9576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.2500 0.2500 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Te Te3 4 0.0000 0.2526 0.5000 1 Te Te4 4 0.2449 0.5000 0.0000 1 ]
OQMD
1222631
GdPd
data_[Gd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3546] _cell_length_b [6.3546] _cell_length_c [6.3546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPd] _chemical_formula_sum '[Gd4 Pd4]' _cell_volume [256.6050] _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 [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001512931
TlRePtBr2
data_[Tl1Re1Pt1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1333] _cell_length_b [5.1333] _cell_length_c [5.6157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlRePtBr2] _chemical_formula_sum '[Tl1 Re1 Pt1 Br2]' _cell_volume [147.9796] _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 [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006049526
Pm4Sm15Ho
data_[Pm4Sm15Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1306] _cell_length_b [5.1306] _cell_length_c [25.6506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4Sm15Ho] _chemical_formula_sum '[Pm4 Sm15 Ho1]' _cell_volume [675.2138] _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 [ Pm Pm0 2 0.0000 0.0000 0.1991 1 Pm Pm1 2 0.0000 0.0000 0.3997 1 Sm Sm2 4 0.0000 0.5000 0.0988 1 Sm Sm3 4 0.0000 0.5000 0.2993 1 Sm Sm4 2 0.0000 0.5000 0.5000 1 Sm Sm5 2 0.5000 0.5000 0.1988 1 Sm Sm6 2 0.5000 0.5000 0.3997 1 Sm Sm7 1 0.5000 0.5000 0.0000 1 Ho Ho8 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002915945
Tl(CdPt)2
data_[Tl2Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0805] _cell_length_b [4.0805] _cell_length_c [12.9341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl(CdPt)2] _chemical_formula_sum '[Tl2 Cd4 Pt4]' _cell_volume [215.3641] _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 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3986 1 ]
ALEX_PBE
agm001602662
CsCaRe2Ge
data_[Cs1Ca1Re2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9936] _cell_length_b [4.9936] _cell_length_c [5.4764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCaRe2Ge] _chemical_formula_sum '[Cs1 Ca1 Re2 Ge1]' _cell_volume [136.5620] _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 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004559260
ZrTl2(CuSe2)2
data_[Zr2Tl4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4468] _cell_length_b [3.9431] _cell_length_c [8.0416] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrTl2(CuSe2)2] _chemical_formula_sum '[Zr2 Tl4 Cu4 Se8]' _cell_volume [434.6737] _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 [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1390 0.0000 0.5786 1 Cu Cu2 4 0.1809 0.5000 0.9869 1 Se Se3 4 0.0172 0.5000 0.7741 1 Se Se4 4 0.1959 0.0000 0.1821 1 ]
ALEX_PBE
agm001473681
HfTc2MoI
data_[Hf1Tc2Mo1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7364] _cell_length_b [4.7364] _cell_length_c [4.8318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTc2MoI] _chemical_formula_sum '[Hf1 Tc2 Mo1 I1]' _cell_volume [108.3944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002065399
SrLaGa2
data_[Sr4La4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4370] _cell_length_b [17.2339] _cell_length_c [6.1535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrLaGa2] _chemical_formula_sum '[Sr4 La4 Ga8]' _cell_volume [470.5471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2165 0.9981 1 La La1 2 0.0000 0.0000 0.8650 1 La La2 2 0.0000 0.5000 0.8026 1 Ga Ga3 4 0.0000 0.1261 0.4712 1 Ga Ga4 4 0.0000 0.3931 0.2180 1 ]
ALEX_PBE
agm003436347
AlV2Ru3
data_[Al1V2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9965] _cell_length_b [2.9965] _cell_length_c [9.0635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlV2Ru3] _chemical_formula_sum '[Al1 V2 Ru3]' _cell_volume [81.3787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 V V1 2 0.5000 0.5000 0.1691 1 Ru Ru2 2 0.0000 0.0000 0.3299 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006044555
Ce3Co4Si
data_[Ce12Co16Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.1111] _cell_length_b [4.8465] _cell_length_c [11.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce3Co4Si] _chemical_formula_sum '[Ce12 Co16 Si4]' _cell_volume [573.3740] _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 0.0707 0.5987 0.1386 1 Ce Ce1 4 0.2481 0.6859 0.4192 1 Ce Ce2 4 0.4950 0.6385 0.1381 1 Co Co3 4 0.0446 0.0662 0.1027 1 Co Co4 4 0.1642 0.2294 0.8197 1 Co Co5 4 0.2498 0.1200 0.5029 1 Co Co6 4 0.4642 0.1309 0.0926 1 Si Si7 4 0.2683 0.1114 0.1731 1 ]
ALEX_PBE
agm005488001
Te4As3
data_[Te8As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7646] _cell_length_b [3.7646] _cell_length_c [27.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Te4As3] _chemical_formula_sum '[Te8 As6]' _cell_volume [384.6972] _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 [ Te Te0 4 0.0000 0.0000 0.1570 1 Te Te1 4 0.0000 0.0000 0.4432 1 As As2 4 0.0000 0.0000 0.3042 1 As As3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004488264
Ac2Pr3(CuPd2)2
data_[Ac2Pr3Cu2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4248] _cell_length_b [4.4248] _cell_length_c [17.5404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac2Pr3(CuPd2)2] _chemical_formula_sum '[Ac2 Pr3 Cu2 Pd4]' _cell_volume [297.4112] _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 2 0.3333 0.6667 0.5981 1 Pr Pr1 2 0.0000 0.0000 0.2139 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.3333 0.6667 0.1104 1 Pd Pd4 2 0.3333 0.6667 0.3094 1 Pd Pd5 2 0.3333 0.6667 0.8923 1 ]
OQMD
1457139
CuReB4
data_[Cu2Re2B8] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9665] _cell_length_b [5.2760] _cell_length_c [6.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CuReB4] _chemical_formula_sum '[Cu2 Re2 B8]' _cell_volume [102.3924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3390 0.2447 1 ]
QE_TB
JQE-693925
SnPS
data_[Sn1P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0725] _cell_length_b [4.0725] _cell_length_c [2.8990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SnPS] _chemical_formula_sum '[Sn1 P1 S1]' _cell_volume [41.6392] _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 [ Sn Sn0 1 0.6667 0.3333 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 S S2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm002949580
Ta(VZn)2
data_[Ta2V4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5508] _cell_length_b [3.5508] _cell_length_c [11.9188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(VZn)2] _chemical_formula_sum '[Ta2 V4 Zn4]' _cell_volume [150.2770] _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 V V1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.4030 1 ]
OQMD
522649
CeGa2Cu
data_[Ce4Ga8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8073] _cell_length_b [6.8073] _cell_length_c [6.8073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeGa2Cu] _chemical_formula_sum '[Ce4 Ga8 Cu4]' _cell_volume [315.4466] _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 Ga Ga1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002389509
ErGaF6
data_[Er3Ga3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5142] _cell_length_b [5.5142] _cell_length_c [13.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ErGaF6] _chemical_formula_sum '[Er3 Ga3 F18]' _cell_volume [368.3374] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 0.0000 0.5000 1 F F2 18 0.0211 0.4360 0.2451 1 ]
ALEX_PBE
agm005030024
SrAcSiN3
data_[Sr4Ac4Si4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2185] _cell_length_b [3.9766] _cell_length_c [7.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrAcSiN3] _chemical_formula_sum '[Sr4 Ac4 Si4 N12]' _cell_volume [382.9528] _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 0.1452 0.5000 0.0685 1 Ac Ac1 4 0.1492 0.5000 0.5812 1 Si Si2 4 0.0015 0.0000 0.2517 1 N N3 4 0.0026 0.5000 0.2616 1 N N4 4 0.1398 0.0000 0.8198 1 N N5 4 0.1436 0.0000 0.3204 1 ]
ALEX_PBE
agm005058032
Tb4TlGaN
data_[Tb16Tl4Ga4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7068] _cell_length_b [15.4828] _cell_length_c [6.7135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb4TlGaN] _chemical_formula_sum '[Tb16 Tl4 Ga4 N4]' _cell_volume [697.1366] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.0000 1 Tb Tb1 4 0.0000 0.0794 0.7500 1 Tb Tb2 4 0.0000 0.4127 0.7500 1 Tl Tl3 4 0.0000 0.3888 0.2500 1 Ga Ga4 4 0.0000 0.1185 0.2500 1 N N5 4 0.0000 0.2506 0.7500 1 ]
ALEX_PBE
agm001213694
Ba2AcMg
data_[Ba2Ac1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4478] _cell_length_b [6.4478] _cell_length_c [4.4866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2AcMg] _chemical_formula_sum '[Ba2 Ac1 Mg1]' _cell_volume [186.5265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001462411
CrGaP2Pd
data_[Cr1Ga1P2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3028] _cell_length_b [4.3028] _cell_length_c [5.0204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrGaP2Pd] _chemical_formula_sum '[Cr1 Ga1 P2 Pd1]' _cell_volume [92.9464] _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 [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002279866
LuAlGeH
data_[Lu1Al1Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2312] _cell_length_b [4.2312] _cell_length_c [4.1042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LuAlGeH] _chemical_formula_sum '[Lu1 Al1 Ge1 H1]' _cell_volume [63.6353] _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 [ Lu Lu0 1 0.0000 0.0000 0.0035 1 Al Al1 1 0.3333 0.6667 0.5096 1 Ge Ge2 1 0.6667 0.3333 0.4519 1 H H3 1 0.3333 0.6667 0.9538 1 ]
ALEX_PBE
agm001525722
SnTeMo2Ru
data_[Sn1Te1Mo2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9548] _cell_length_b [4.9548] _cell_length_c [4.8031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnTeMo2Ru] _chemical_formula_sum '[Sn1 Te1 Mo2 Ru1]' _cell_volume [117.9154] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002856106
MnSb2Te
data_[Mn4Sb8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3789] _cell_length_b [6.3789] _cell_length_c [13.1924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnSb2Te] _chemical_formula_sum '[Mn4 Sb8 Te4]' _cell_volume [536.7950] _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 [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.1839 0.2500 0.6250 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004894036
CaY(NiH4)2
data_[Ca3Y3Ni6H24] 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 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5640] _cell_length_b [4.5640] _cell_length_c [18.0699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaY(NiH4)2] _chemical_formula_sum '[Ca3 Y3 Ni6 H24]' _cell_volume [325.9654] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Y Y1 3 -0.0000 -0.0000 0.5000 1 Ni Ni2 6 0.0000 0.0000 0.7709 1 H H3 18 0.0164 0.5082 0.0621 1 H H4 6 0.0000 0.0000 0.8578 1 ]
OQMD
515465
HoTaAu2
data_[Ho4Ta4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7974] _cell_length_b [6.7974] _cell_length_c [6.7974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoTaAu2] _chemical_formula_sum '[Ho4 Ta4 Au8]' _cell_volume [314.0765] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-30127
Rb3B7O12
data_[Rb12B28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6819] _cell_length_b [6.7159] _cell_length_c [30.6229] _cell_angle_alpha [91.1022] _cell_angle_beta [91.7531] _cell_angle_gamma [119.0673] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb3B7O12] _chemical_formula_sum '[Rb12 B28 O48]' _cell_volume [1199.6398] _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 2 0.0281 0.6377 0.8071 1 Rb Rb1 2 0.0379 0.6550 0.6924 1 Rb Rb2 2 0.3159 0.2389 0.6412 1 Rb Rb3 2 0.3351 0.2052 0.0259 1 Rb Rb4 2 0.3925 0.1257 0.1501 1 Rb Rb5 2 0.4108 0.2138 0.5229 1 B B6 2 0.0308 0.3621 0.5660 1 B B7 2 0.0503 0.8456 0.2516 1 B B8 2 0.0559 0.3277 0.4286 1 B B9 2 0.0955 0.6947 0.9322 1 B B10 2 0.1754 0.3808 0.9055 1 B B11 2 0.2176 0.6983 0.0701 1 B B12 2 0.2290 0.0649 0.4191 1 B B13 2 0.3060 0.2252 0.8450 1 B B14 2 0.3384 0.1213 0.9220 1 B B15 2 0.3500 0.7522 0.5875 1 B B16 2 0.3692 0.2493 0.2609 1 B B17 2 0.3849 0.3249 0.7622 1 B B18 2 0.3882 0.2016 0.3472 1 B B19 2 0.4482 0.9194 0.2613 1 O O20 2 0.0313 0.8630 0.4360 1 O O21 2 0.0781 0.7706 0.0886 1 O O22 2 0.1259 0.0714 0.2453 1 O O23 2 0.1310 0.5634 0.4328 1 O O24 2 0.1325 0.4665 0.0597 1 O O25 2 0.1535 0.9152 0.9422 1 O O26 2 0.1684 0.8218 0.5837 1 O O27 2 0.1694 0.3274 0.7503 1 O O28 2 0.1968 0.0638 0.3700 1 O O29 2 0.2107 0.7691 0.2603 1 O O30 2 0.2203 0.3671 0.8577 1 O O31 2 0.2217 0.2707 0.4371 1 O O32 2 0.2389 0.6247 0.9150 1 O O33 2 0.2602 0.5179 0.5667 1 O O34 2 0.3149 0.3201 0.9331 1 O O35 2 0.3235 0.0772 0.8738 1 O O36 2 0.3659 0.2933 0.3086 1 O O37 2 0.3765 0.2148 0.8040 1 O O38 2 0.3931 0.7303 0.6353 1 O O39 2 0.4073 0.1657 0.7288 1 O O40 2 0.4239 0.4434 0.2351 1 O O41 2 0.4371 0.8534 0.0609 1 O O42 2 0.4467 0.0809 0.4323 1 O O43 2 0.4739 0.8533 0.7456 1 ]
ALEX_PBE
agm004925478
Th2AlSiPt6
data_[Th4Al2Si2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5417] _cell_length_b [8.5850] _cell_length_c [8.3710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Th2AlSiPt6] _chemical_formula_sum '[Th4 Al2 Si2 Pt12]' _cell_volume [398.2542] _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 [ Th Th0 4 0.0000 0.2525 0.7305 1 Al Al1 2 0.0000 0.0000 0.2707 1 Si Si2 2 0.0000 0.5000 0.2486 1 Pt Pt3 4 0.0000 0.2520 0.1159 1 Pt Pt4 4 0.2483 0.5000 0.4848 1 Pt Pt5 4 0.2492 0.5000 0.9905 1 ]
ALEX_PBE
agm004847998
CeNd2TmN4
data_[Ce1Nd2Tm1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1472] _cell_length_b [3.5670] _cell_length_c [6.1828] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeNd2TmN4] _chemical_formula_sum '[Ce1 Nd2 Tm1 N4]' _cell_volume [127.9983] _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 Nd Nd1 1 0.0000 0.5000 0.5000 1 Nd Nd2 1 0.5000 0.0000 0.5000 1 Tm Tm3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2460 0.5000 0.2328 1 N N5 2 0.2553 0.0000 0.7681 1 ]
ALEX_PBE
agm004902406
Ac2TmIrO8
data_[Ac2Tm1Ir1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6182] _cell_length_b [7.1962] _cell_length_c [5.5299] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4329] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2TmIrO8] _chemical_formula_sum '[Ac2 Tm1 Ir1 O8]' _cell_volume [182.6202] _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 2 0.0000 0.2431 0.5000 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.0000 0.0000 1 O O3 4 0.4195 0.2131 0.2181 1 O O4 2 0.1037 0.5000 0.7530 1 O O5 2 0.1260 0.0000 0.8433 1 ]
ALEX_PBE
agm005036945
SrThGaN3
data_[Sr2Th2Ga2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6297] _cell_length_b [3.6292] _cell_length_c [7.8231] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrThGaN3] _chemical_formula_sum '[Sr2 Th2 Ga2 N6]' _cell_volume [214.9150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.3367 0.2500 0.3162 1 Th Th1 2 0.1362 0.7500 0.6694 1 Ga Ga2 2 0.4088 0.2500 0.8965 1 N N3 2 0.0761 0.7500 0.3707 1 N N4 2 0.3412 0.7500 0.9918 1 N N5 2 0.3576 0.2500 0.6499 1 ]
ALEX_PBE
agm004519838
Ba2ErSb3Pt4
data_[Ba2Er1Sb3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7430] _cell_length_b [4.7430] _cell_length_c [11.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2ErSb3Pt4] _chemical_formula_sum '[Ba2 Er1 Sb3 Pt4]' _cell_volume [251.8027] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7329 1 Er Er1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.3785 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1359 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002311750
CsTbAgS3
data_[Cs2Tb2Ag2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0462] _cell_length_b [4.0245] _cell_length_c [9.8005] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsTbAgS3] _chemical_formula_sum '[Cs2 Tb2 Ag2 S6]' _cell_volume [333.9364] _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 [ Cs Cs0 2 0.2812 0.2500 0.2513 1 Tb Tb1 2 0.1752 0.7500 0.6371 1 Ag Ag2 2 0.4215 0.2500 0.8865 1 S S3 2 0.0228 0.7500 0.3465 1 S S4 2 0.2946 0.7500 0.9441 1 S S5 2 0.3749 0.2500 0.6245 1 ]
OQMD
1058094
PmGeNO
data_[Pm2Ge2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.8627] _cell_length_b [4.8627] _cell_length_c [4.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmGeNO] _chemical_formula_sum '[Pm2 Ge2 N2 O2]' _cell_volume [117.2274] _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 2 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.9896 1 N N2 2 0.0000 0.5000 0.6122 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004286332
TlCoAs2
data_[Tl2Co2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9233] _cell_length_b [5.0255] _cell_length_c [10.5267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TlCoAs2] _chemical_formula_sum '[Tl2 Co2 As4]' _cell_volume [154.6465] _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 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.5000 0.1835 1 ]
ALEX_PBE
agm001428465
CaInMoPb2
data_[Ca1In1Mo1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7547] _cell_length_b [5.7547] _cell_length_c [5.7079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaInMoPb2] _chemical_formula_sum '[Ca1 In1 Mo1 Pb2]' _cell_volume [189.0280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003764966
ScCd6Ag
data_[Sc1Cd6Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5618] _cell_length_b [4.5618] _cell_length_c [8.1499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCd6Ag] _chemical_formula_sum '[Sc1 Cd6 Ag1]' _cell_volume [169.5970] _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 Cd Cd1 4 0.0000 0.5000 0.2557 1 Cd Cd2 1 0.5000 0.5000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 Ag Ag4 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002351741
Er2Rh2Pb
data_[Er4Rh4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9778] _cell_length_b [14.6859] _cell_length_c [3.6434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2Rh2Pb] _chemical_formula_sum '[Er4 Rh4 Pb2]' _cell_volume [212.8385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3530 0.5000 1 Rh Rh1 4 0.0000 0.1855 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004432767
CrSb2Rh
data_[Cr1Sb2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7321] _cell_length_b [4.7321] _cell_length_c [3.2899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSb2Rh] _chemical_formula_sum '[Cr1 Sb2 Rh1]' _cell_volume [73.6699] _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 [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001569176
LaYTcB2
data_[La1Y1Tc1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3932] _cell_length_b [4.3932] _cell_length_c [4.9709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYTcB2] _chemical_formula_sum '[La1 Y1 Tc1 B2]' _cell_volume [95.9375] _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 0.5000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 B B3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004188941
CaZr2W
data_[Ca2Zr4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2765] _cell_length_b [4.2765] _cell_length_c [9.6632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaZr2W] _chemical_formula_sum '[Ca2 Zr4 W2]' _cell_volume [176.7245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.7500 1 W W3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm006149419
BC2
data_[B4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.5305] _cell_length_b [2.5305] _cell_length_c [13.6080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BC2] _chemical_formula_sum '[B4 C8]' _cell_volume [75.4630] _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 [ B B0 2 0.0000 0.0000 0.2873 1 B B1 2 0.3333 0.6667 0.3644 1 C C2 2 0.0000 0.0000 0.1711 1 C C3 2 0.3333 0.6667 0.4804 1 C C4 2 0.3333 0.6667 0.8674 1 C C5 2 0.3333 0.6667 0.9810 1 ]
ALEX_PBE
agm004135578
Ta2CdAg
data_[Ta2Cd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8026] _cell_length_b [5.0588] _cell_length_c [5.3365] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ta2CdAg] _chemical_formula_sum '[Ta2 Cd1 Ag1]' _cell_volume [74.3314] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.2545 0.0000 0.2475 1 Cd Cd1 1 0.0000 0.5000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005878992
Np2TlPd9
data_[Np2Tl1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1260] _cell_length_b [4.1260] _cell_length_c [12.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Np2TlPd9] _chemical_formula_sum '[Np2 Tl1 Pd9]' _cell_volume [210.2199] _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 [ Np Np0 2 0.0000 0.0000 0.3306 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1689 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3332 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001293254
ScTiPdAu
data_[Sc4Ti4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5846] _cell_length_b [6.5846] _cell_length_c [6.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTiPdAu] _chemical_formula_sum '[Sc4 Ti4 Pd4 Au4]' _cell_volume [285.4893] _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 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1554009
Sm2NbSi2Os
data_[Sm2Nb1Si2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0006] _cell_length_b [4.0006] _cell_length_c [7.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2NbSi2Os] _chemical_formula_sum '[Sm2 Nb1 Si2 Os1]' _cell_volume [123.0733] _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 2 0.0000 0.5000 0.6513 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2196 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005945169
Li(TbTl)3
data_[Li4Tb12Tl12] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4383] _cell_length_b [4.6269] _cell_length_c [15.1263] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2136] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li(TbTl)3] _chemical_formula_sum '[Li4 Tb12 Tl12]' _cell_volume [755.9569] _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 0.2395 0.0000 0.3988 1 Tb Tb1 4 0.0351 0.5000 0.3855 1 Tb Tb2 4 0.0936 0.5000 0.9173 1 Tb Tb3 4 0.2373 0.5000 0.2220 1 Tl Tl4 4 0.0254 0.0000 0.2385 1 Tl Tl5 4 0.1284 0.0000 0.0724 1 Tl Tl6 4 0.1383 0.0000 0.5550 1 ]
ALEX_PBE
agm002945093
Si2HgGe2
data_[Si4Hg2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6711] _cell_length_b [4.6711] _cell_length_c [9.2260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2HgGe2] _chemical_formula_sum '[Si4 Hg2 Ge4]' _cell_volume [201.3034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.3705 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002649776
LaSn2Br
data_[La4Sn8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8367] _cell_length_b [7.8367] _cell_length_c [7.8367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaSn2Br] _chemical_formula_sum '[La4 Sn8 Br4]' _cell_volume [481.2881] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002117688
NaIrO
data_[Na1Ir1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9187] _cell_length_b [3.7526] _cell_length_c [4.2184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaIrO] _chemical_formula_sum '[Na1 Ir1 O1]' _cell_volume [46.2027] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 O O2 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004722087
Tm8SbAs3Se4
data_[Tm24Sb3As9Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1798] _cell_length_b [8.1798] _cell_length_c [19.9300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm8SbAs3Se4] _chemical_formula_sum '[Tm24 Sb3 As9 Se12]' _cell_volume [1154.8440] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0125 0.5062 0.7517 1 Tm Tm1 6 0.0000 0.0000 0.2454 1 Sb Sb2 3 -0.0000 -0.0000 0.5000 1 As As3 9 0.0000 0.5000 0.5000 1 Se Se4 9 0.0000 0.5000 0.0000 1 Se Se5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_SCAN
agm004293607
ZrAlTe
data_[Zr4Al4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7033] _cell_length_b [6.7033] _cell_length_c [6.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlTe] _chemical_formula_sum '[Zr4 Al4 Te4]' _cell_volume [301.2132] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004807064
BaTl2InHg4
data_[Ba3Tl6In3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5017] _cell_length_b [5.5017] _cell_length_c [27.1278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaTl2InHg4] _chemical_formula_sum '[Ba3 Tl6 In3 Hg12]' _cell_volume [711.1130] _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 [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.2541 1 In In2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1328 1 Hg Hg4 6 0.0000 0.0000 0.3877 1 ]
OQMD
440682
U2TaCu
data_[U8Ta4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8052] _cell_length_b [6.8052] _cell_length_c [6.8052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [U2TaCu] _chemical_formula_sum '[U8 Ta4 Cu4]' _cell_volume [315.1475] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
OQMD
405716
SrNpCu2
data_[Sr4Np4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9691] _cell_length_b [6.9691] _cell_length_c [6.9691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrNpCu2] _chemical_formula_sum '[Sr4 Np4 Cu8]' _cell_volume [338.4760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002887743
RbScPt2
data_[Rb4Sc4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7880] _cell_length_b [7.7880] _cell_length_c [7.5471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbScPt2] _chemical_formula_sum '[Rb4 Sc4 Pt8]' _cell_volume [457.7572] _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 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.1737 0.7500 0.6250 1 ]
ALEX_PBE
agm004546222
AcPu2(NiGe)2
data_[Ac3Pu6Ni6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1026] _cell_length_b [4.1026] _cell_length_c [27.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcPu2(NiGe)2] _chemical_formula_sum '[Ac3 Pu6 Ni6 Ge6]' _cell_volume [404.3154] _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 [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Pu Pu1 6 0.0000 0.0000 0.1533 1 Ni Ni2 6 0.0000 0.0000 0.4350 1 Ge Ge3 6 0.0000 0.0000 0.2557 1 ]
ALEX_PBE
agm003292532
Hf5H4
data_[Hf10H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.7316] _cell_length_b [9.9819] _cell_length_c [3.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf5H4] _chemical_formula_sum '[Hf10 H8]' _cell_volume [264.8420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.2689 0.5000 1 Hf Hf1 4 0.1671 0.5000 0.0000 1 Hf Hf2 2 0.0000 0.0000 0.0000 1 H H3 8 0.1373 0.0971 0.5000 1 ]
ALEX_SCAN
agm004422124
Al2IrRu
data_[Al4Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1700] _cell_length_b [2.8181] _cell_length_c [4.8992] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3661] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2IrRu] _chemical_formula_sum '[Al4 Ir2 Ru2]' _cell_volume [110.5863] _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 4 0.2497 0.5000 0.2482 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001301637
LiHoPuPt
data_[Li4Ho4Pu4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0198] _cell_length_b [7.0198] _cell_length_c [7.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHoPuPt] _chemical_formula_sum '[Li4 Ho4 Pu4 Pt4]' _cell_volume [345.9137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Pu Pu2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002385477
AgTe2I
data_[Ag4Te8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2003] _cell_length_b [12.9402] _cell_length_c [8.9576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AgTe2I] _chemical_formula_sum '[Ag4 Te8 I4]' _cell_volume [486.8613] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.4313 0.2500 1 Te Te1 8 0.0000 0.0997 0.5577 1 I I2 4 0.0000 0.3308 0.7500 1 ]
ALEX_PBE
agm001382759
LiHoAlHg
data_[Li4Ho4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9818] _cell_length_b [6.9818] _cell_length_c [6.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHoAlHg] _chemical_formula_sum '[Li4 Ho4 Al4 Hg4]' _cell_volume [340.3271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1575057
Rb2MnGeBr6
data_[Rb8Mn4Ge4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9357] _cell_length_b [10.9357] _cell_length_c [10.9357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2MnGeBr6] _chemical_formula_sum '[Rb8 Mn4 Ge4 Br24]' _cell_volume [1307.7783] _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 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2555 1 ]
OQMD
1125905
Ba2CdRe
data_[Ba8Cd4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6999] _cell_length_b [7.6999] _cell_length_c [7.6999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2CdRe] _chemical_formula_sum '[Ba8 Cd4 Re4]' _cell_volume [456.5192] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005834568
Ni2Ir3Os
data_[Ni16Ir24Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.3211] _cell_length_b [7.6132] _cell_length_c [15.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ni2Ir3Os] _chemical_formula_sum '[Ni16 Ir24 Os8]' _cell_volume [643.3187] _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 [ Ni Ni0 16 0.0000 0.0000 0.3347 1 Ir Ir1 16 0.0000 0.0000 0.1692 1 Os Os2 8 0.0000 0.0000 0.0000 1 Ir Ir3 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003629110
Pa2PRu
data_[Pa4P2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7221] _cell_length_b [3.9091] _cell_length_c [7.8385] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pa2PRu] _chemical_formula_sum '[Pa4 P2 Ru2]' _cell_volume [164.9032] _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 [ Pa Pa0 2 0.1996 0.7500 0.4119 1 Pa Pa1 2 0.2863 0.2500 0.0701 1 P P2 2 0.3678 0.2500 0.6965 1 Ru Ru3 2 0.1275 0.7500 0.7991 1 ]
ALEX_PBE
agm003813584
TlRe2Br
data_[Tl1Re2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8942] _cell_length_b [4.9820] _cell_length_c [5.1488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlRe2Br] _chemical_formula_sum '[Tl1 Re2 Br1]' _cell_volume [74.2408] _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 [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Re Re2 1 0.5000 0.0000 0.5000 1 Br Br3 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002007771
PmEr2Ta
data_[Pm3Er6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2715] _cell_length_b [3.2715] _cell_length_c [35.2453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmEr2Ta] _chemical_formula_sum '[Pm3 Er6 Ta3]' _cell_volume [326.6782] _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 3 -0.0000 -0.0000 0.5000 1 Er Er1 6 0.0000 0.0000 0.0827 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
MP
mp-568318
KTaTe3
data_[K20Ta20Te60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9864] _cell_length_b [14.2688] _cell_length_c [31.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KTaTe3] _chemical_formula_sum '[K20 Ta20 Te60]' _cell_volume [3570.0781] _cell_formula_units_Z [20] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2117 0.1077 0.2497 1 K K1 4 0.2243 0.0347 0.6485 1 K K2 4 0.2270 0.1194 0.0507 1 K K3 4 0.2366 0.0897 0.8588 1 K K4 4 0.2814 0.0518 0.4504 1 Ta Ta5 4 0.2247 0.6829 0.6951 1 Ta Ta6 4 0.2336 0.7421 0.5913 1 Ta Ta7 4 0.2802 0.7467 0.4919 1 Ta Ta8 4 0.3136 0.7432 0.8963 1 Ta Ta9 4 0.3496 0.7137 0.7982 1 Te Te10 4 0.0021 0.6980 0.1516 1 Te Te11 4 0.0165 0.6348 0.7560 1 Te Te12 4 0.0385 0.6740 0.9391 1 Te Te13 4 0.0673 0.6219 0.5376 1 Te Te14 4 0.1341 0.6544 0.3327 1 Te Te15 4 0.1614 0.6028 0.0450 1 Te Te16 4 0.2491 0.5529 0.6357 1 Te Te17 4 0.2635 0.5693 0.8501 1 Te Te18 4 0.3207 0.5889 0.4406 1 Te Te19 4 0.3209 0.6381 0.2363 1 Te Te20 4 0.3850 0.2316 0.1548 1 Te Te21 4 0.4579 0.2162 0.9461 1 Te Te22 4 0.4586 0.1574 0.5480 1 Te Te23 4 0.4745 0.6907 0.1531 1 Te Te24 4 0.4772 0.1216 0.7637 1 ]
ALEX_PBE
agm001495772
RbInIrF2
data_[Rb1In1Ir1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6293] _cell_length_b [4.6293] _cell_length_c [5.3244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbInIrF2] _chemical_formula_sum '[Rb1 In1 Ir1 F2]' _cell_volume [114.1052] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004150173
SrCdBr2
data_[Sr2Cd2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4810] _cell_length_b [6.7641] _cell_length_c [10.0381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrCdBr2] _chemical_formula_sum '[Sr2 Cd2 Br4]' _cell_volume [304.2532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Br Br2 4 0.0000 0.0000 0.2006 1 ]
ALEX_PBE
agm001056602
UMnMo
data_[U12Mn12Mo12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.5267] _cell_length_b [6.5494] _cell_length_c [8.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [UMnMo] _chemical_formula_sum '[U12 Mn12 Mo12]' _cell_volume [594.9694] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.1760 0.0355 0.5609 1 U U1 4 0.2378 0.2187 0.3453 1 U U2 4 0.4937 0.8446 0.2118 1 Mn Mn3 4 0.1626 0.2327 0.7761 1 Mn Mn4 4 0.3568 0.4353 0.8348 1 Mn Mn5 4 0.4728 0.4754 0.6409 1 Mo Mo6 4 0.2106 0.4651 0.0446 1 Mo Mo7 4 0.4304 0.1459 0.0063 1 Mo Mo8 4 0.4594 0.2228 0.3294 1 ]
ALEX_PBE
agm004543523
Ac2Tm(RhI)2
data_[Ac4Tm2Rh4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1157] _cell_length_b [5.1157] _cell_length_c [17.6754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Tm(RhI)2] _chemical_formula_sum '[Ac4 Tm2 Rh4 I4]' _cell_volume [462.5671] _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 0.0000 0.0000 0.3930 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.5000 0.0000 1 I I3 4 0.0000 0.0000 0.1895 1 ]
ALEX_PBE
agm003441849
Pm4SmTm2
data_[Pm8Sm2Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2186] _cell_length_b [6.6057] _cell_length_c [11.6676] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm4SmTm2] _chemical_formula_sum '[Pm8 Sm2 Tm4]' _cell_volume [461.9596] _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 4 0.3527 0.0050 0.7139 1 Pm Pm1 2 0.0257 0.7500 0.8576 1 Pm Pm2 2 0.1468 0.7500 0.4472 1 Sm Sm3 2 0.1584 0.7500 0.1592 1 Tm Tm4 2 0.2925 0.2500 0.4299 1 Tm Tm5 2 0.3958 0.2500 0.0022 1 ]