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alldb_clean

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8.78k
ALEX_PBE
agm005556863
Nd2Sm3Sc2
data_[Nd2Sm3Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4329] _cell_length_b [3.4147] _cell_length_c [19.2317] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1199] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2Sm3Sc2] _chemical_formula_sum '[Nd2 Sm3 Sc2]' _cell_volume [224.5454] _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 2 0.0767 0.0000 0.6593 1 Sm Sm1 2 0.2064 0.0000 0.9184 1 Sm Sm2 1 0.5000 0.0000 0.5000 1 Sc Sc3 2 0.3581 0.5000 0.2096 1 ]
ALEX_PBE
agm001475533
Ba2CdWO
data_[Ba2Cd1W1O1] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6413] _cell_length_b [6.6413] _cell_length_c [4.2281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdWO] _chemical_formula_sum '[Ba2 Cd1 W1 O1]' _cell_volume [186.4909] _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 Cd Cd1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005825365
TmThSi4
data_[Tm2Th2Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0367] _cell_length_b [4.0087] _cell_length_c [8.3360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TmThSi4] _chemical_formula_sum '[Tm2 Th2 Si8]' _cell_volume [235.1415] _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 [ Tm Tm0 2 0.2500 0.0000 0.1218 1 Th Th1 2 0.2500 0.0000 0.6283 1 Si Si2 4 0.0808 0.5000 0.8778 1 Si Si3 4 0.0836 0.5000 0.3721 1 ]
ALEX_PBE
agm005076733
YPuCoO6
data_[Y2Pu2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1598] _cell_length_b [5.1598] _cell_length_c [10.0483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YPuCoO6] _chemical_formula_sum '[Y2 Pu2 Co2 O12]' _cell_volume [231.6835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Co Co2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0196 0.3635 0.1396 1 ]
ALEX_PBE
agm001413577
DyYPa
data_[Dy1Y1Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5170] _cell_length_b [5.5170] _cell_length_c [3.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [DyYPa] _chemical_formula_sum '[Dy1 Y1 Pa1]' _cell_volume [87.9919] _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 [ Y Y0 1 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.3333 0.6667 0.5000 1 Pa Pa2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004910499
NaNi2HgF8
data_[Na2Ni4Hg2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0158] _cell_length_b [7.2142] _cell_length_c [6.3940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaNi2HgF8] _chemical_formula_sum '[Na2 Ni4 Hg2 F16]' _cell_volume [323.6214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.2436 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 F F3 8 0.2199 0.5000 0.2546 1 F F4 4 0.0000 0.1748 0.5000 1 F F5 4 0.0000 0.1768 0.0000 1 ]
ALEX_SCAN
agm002248811
Ca3Al3CuSi2
data_[Ca3Al3Cu1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.8460] _cell_length_b [6.8460] _cell_length_c [4.3054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ca3Al3CuSi2] _chemical_formula_sum '[Ca3 Al3 Cu1 Si2]' _cell_volume [174.7483] _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 3 0.0000 0.4205 0.0000 1 Al Al1 3 0.0000 0.7625 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004166010
FeRu2Pt
data_[Fe2Ru4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8077] _cell_length_b [3.8077] _cell_length_c [7.6661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [FeRu2Pt] _chemical_formula_sum '[Fe2 Ru4 Pt2]' _cell_volume [111.1485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005504477
MnOs2
data_[Mn3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.1783] _cell_length_b [6.1783] _cell_length_c [3.7678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [MnOs2] _chemical_formula_sum '[Mn3 Os6]' _cell_volume [124.5538] _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 [ Mn Mn0 2 0.3333 0.6667 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Os Os2 3 0.0000 0.2564 0.0000 1 Os Os3 3 0.0000 0.6023 0.5000 1 ]
OQMD
902665
MnReRh
data_[Mn4Re4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6510] _cell_length_b [5.6510] _cell_length_c [5.6510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnReRh] _chemical_formula_sum '[Mn4 Re4 Rh4]' _cell_volume [180.4543] _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 0.0000 1 Re Re1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004769593
Cs2PdRhSe4
data_[Cs16Pd8Rh8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.9459] _cell_length_b [14.6885] _cell_length_c [24.7081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2PdRhSe4] _chemical_formula_sum '[Cs16 Pd8 Rh8 Se32]' _cell_volume [2157.9347] _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 [ Cs Cs0 16 0.0000 0.0000 0.1827 1 Pd Pd1 8 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.0000 0.0000 0.0000 1 Se Se3 32 0.0125 0.1575 0.3055 1 ]
ALEX_PBE
agm005425767
MnTcTe4
data_[Mn4Tc4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8403] _cell_length_b [8.8403] _cell_length_c [8.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnTcTe4] _chemical_formula_sum '[Mn4 Tc4 Te16]' _cell_volume [690.8816] _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 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1250 0.3750 0.8750 1 ]
ALEX_PBE
agm005253172
Sr3Cr3N5
data_[Sr6Cr6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6953] _cell_length_b [7.1841] _cell_length_c [8.6402] _cell_angle_alpha [107.9782] _cell_angle_beta [103.1838] _cell_angle_gamma [95.3409] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sr3Cr3N5] _chemical_formula_sum '[Sr6 Cr6 N10]' _cell_volume [322.2527] _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 0.1844 0.5783 0.3876 1 Sr Sr1 2 0.3389 0.1322 0.1186 1 Sr Sr2 2 0.3476 0.3219 0.7909 1 Cr Cr3 2 0.0864 0.6770 0.0270 1 Cr Cr4 2 0.0985 0.8874 0.7001 1 Cr Cr5 2 0.3078 0.0379 0.4275 1 N N6 2 0.0693 0.8848 0.2167 1 N N7 2 0.1658 0.7820 0.8703 1 N N8 2 0.1777 0.2715 0.4788 1 N N9 2 0.2315 0.4691 0.0780 1 N N10 2 0.3749 0.9392 0.6172 1 ]
ALEX_PBE
agm001157550
TbHoPb2
data_[Tb1Ho1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5503] _cell_length_b [3.5503] _cell_length_c [8.9268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHoPb2] _chemical_formula_sum '[Tb1 Ho1 Pb2]' _cell_volume [112.5211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.2520 1 ]
ALEX_SCAN
agm002928376
Na2SrLi2
data_[Na4Sr2Li4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3347] _cell_length_b [5.3347] _cell_length_c [11.7911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2SrLi2] _chemical_formula_sum '[Na4 Sr2 Li4]' _cell_volume [335.5688] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.3700 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Li Li2 4 0.0000 0.5000 0.2500 1 ]
OQMD
1128746
HfIn2Mo
data_[Hf4In8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8444] _cell_length_b [6.8444] _cell_length_c [6.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfIn2Mo] _chemical_formula_sum '[Hf4 In8 Mo4]' _cell_volume [320.6320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-848941
YW
data_[Y8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.1527] _cell_length_b [6.1527] _cell_length_c [6.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YW] _chemical_formula_sum '[Y8 W8]' _cell_volume [232.9132] _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 [ Y Y0 8 0.0000 0.0000 0.5000 1 W W1 8 0.0000 0.0000 0.0000 1 ]
MP
mp-766123
Ce4ThO10
data_[Ce16Th4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [31.8165] _cell_length_b [3.8911] _cell_length_c [6.7358] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4ThO10] _chemical_formula_sum '[Ce16 Th4 O40]' _cell_volume [831.8298] _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 0.1000 0.0000 0.1999 1 Ce Ce1 4 0.2004 0.5000 0.3994 1 Ce Ce2 4 0.2006 0.0000 0.9009 1 Ce Ce3 2 0.0000 0.0000 0.5000 1 Ce Ce4 2 0.0000 0.5000 0.0000 1 Th Th5 4 0.1002 0.5000 0.7002 1 O O6 4 0.0242 0.5000 0.6753 1 O O7 4 0.0249 0.0000 0.1742 1 O O8 4 0.0745 0.0000 0.5212 1 O O9 4 0.0746 0.5000 0.0286 1 O O10 4 0.1256 0.5000 0.3715 1 O O11 4 0.1257 0.0000 0.8791 1 O O12 4 0.1754 0.0000 0.2255 1 O O13 4 0.1762 0.5000 0.7253 1 O O14 4 0.2251 0.0000 0.5750 1 O O15 4 0.2252 0.5000 0.0751 1 ]
ALEX_PBE
agm005985371
TbIn3Ni8
data_[Tb3In9Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.9524] _cell_length_b [4.9524] _cell_length_c [24.4493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbIn3Ni8] _chemical_formula_sum '[Tb3 In9 Ni24]' _cell_volume [519.3118] _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 [ Tb Tb0 3 0.0000 0.0000 0.1240 1 In In1 3 0.0000 0.0000 0.5037 1 In In2 3 0.0000 0.0000 0.6262 1 In In3 3 0.0000 0.0000 0.9983 1 Ni Ni4 9 0.0028 0.5014 0.5633 1 Ni Ni5 9 0.1668 0.3336 0.3944 1 Ni Ni6 3 0.0000 0.0000 0.3122 1 Ni Ni7 3 0.0000 0.0000 0.8125 1 ]
ALEX_PBE
agm001251957
Li3Pd5Br12
data_[Li24Pd40Br96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.5385] _cell_length_b [16.5385] _cell_length_c [16.5385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Li3Pd5Br12] _chemical_formula_sum '[Li24 Pd40 Br96]' _cell_volume [4523.6663] _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 [ Li Li0 24 0.0000 0.2500 0.1250 1 Pd Pd1 24 0.0000 0.2500 0.3750 1 Pd Pd2 16 0.0000 0.0000 0.0000 1 Br Br3 96 0.0126 0.0341 0.6532 1 ]
ALEX_PBE
agm005055921
AcTbCrN4
data_[Ac2Tb2Cr2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6524] _cell_length_b [5.6316] _cell_length_c [7.1226] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcTbCrN4] _chemical_formula_sum '[Ac2 Tb2 Cr2 N8]' _cell_volume [215.1863] _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 2 0.2160 0.7500 0.9294 1 Tb Tb1 2 0.2936 0.7500 0.4621 1 Cr Cr2 2 0.2611 0.2500 0.6834 1 N N3 4 0.4649 0.0072 0.7352 1 N N4 2 0.0660 0.2500 0.8332 1 N N5 2 0.0827 0.2500 0.4406 1 ]
ALEX_PBE
agm003407841
PrNd2Y3
data_[Pr2Nd4Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.7033] _cell_length_b [17.9032] _cell_length_c [3.4441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PrNd2Y3] _chemical_formula_sum '[Pr2 Nd4 Y6]' _cell_volume [413.3297] _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 [ Pr Pr0 2 0.0000 0.5000 0.5000 1 Nd Nd1 4 0.2273 0.8490 0.0000 1 Y Y2 4 0.2322 0.6802 0.5000 1 Y Y3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002264323
UZnCo
data_[U3Zn3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.4188] _cell_length_b [6.4188] _cell_length_c [4.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [UZnCo] _chemical_formula_sum '[U3 Zn3 Co3]' _cell_volume [144.3374] _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 [ U U0 3 0.0000 0.4256 0.0000 1 Zn Zn1 3 0.0000 0.7689 0.5000 1 Co Co2 2 0.3333 0.6667 0.5000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005024870
MgCd3AgHg
data_[Mg4Cd12Ag4Hg4] 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 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2646] _cell_length_b [15.4544] _cell_length_c [10.1271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgCd3AgHg] _chemical_formula_sum '[Mg4 Cd12 Ag4 Hg4]' _cell_volume [510.9330] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.4480 0.7500 1 Cd Cd1 8 0.0000 0.3380 0.0020 1 Cd Cd2 4 0.0000 0.1091 0.7500 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 Hg Hg4 4 0.0000 0.2167 0.2500 1 ]
QE_TB
JQE-444618
Fe2C
data_[Fe2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe2C] _chemical_formula_sum '[Fe2 C1]' _cell_volume [758.7059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.1683 1 C C1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001130856
Nd2SmCu
data_[Nd2Sm1Cu1] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6329] _cell_length_b [3.6329] _cell_length_c [8.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2SmCu] _chemical_formula_sum '[Nd2 Sm1 Cu1]' _cell_volume [115.8530] _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 2 0.5000 0.5000 0.1988 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-775786
TaSiTe
data_[Ta1Si1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0163] _cell_length_b [3.0163] _cell_length_c [5.4532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaSiTe] _chemical_formula_sum '[Ta1 Si1 Te1]' _cell_volume [42.9656] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3333 0.6667 0.3194 1 Si Si1 1 0.0000 0.0000 0.0316 1 Te Te2 1 0.6667 0.3333 0.6490 1 ]
ALEX_PBE
agm001170306
PmPaAl4
data_[Pm4Pa4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9056] _cell_length_b [7.9056] _cell_length_c [7.9056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPaAl4] _chemical_formula_sum '[Pm4 Pa4 Al16]' _cell_volume [494.0826] _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 [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Al Al2 16 0.1259 0.1259 0.6259 1 ]
OQMD
440229
HoU2V
data_[Ho4U8V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1125] _cell_length_b [7.1125] _cell_length_c [7.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoU2V] _chemical_formula_sum '[Ho4 U8 V4]' _cell_volume [359.8005] _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 U U1 8 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005522097
Y3In
data_[Y12In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1344] _cell_length_b [9.6788] _cell_length_c [6.4266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Y3In] _chemical_formula_sum '[Y12 In4]' _cell_volume [505.9739] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1813 0.5505 0.8470 1 Y Y1 4 0.0278 0.7500 0.3932 1 In In2 4 0.1133 0.2500 0.0664 1 ]
QE_TB
JQE-495121
HfB3
data_[Hf1B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0928] _cell_length_b [3.3323] _cell_length_c [3.6586] _cell_angle_alpha [88.0388] _cell_angle_beta [86.8177] _cell_angle_gamma [88.9860] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HfB3] _chemical_formula_sum '[Hf1 B3]' _cell_volume [37.6214] _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 0.8649 0.1193 0.9751 1 B B1 1 0.3485 0.3054 0.4454 1 B B2 1 0.3996 0.7879 0.5586 1 B B3 1 0.8952 0.5964 0.4375 1 ]
ALEX_PBE
agm004557835
Tb2Y(CrC2)2
data_[Tb4Y2Cr4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1658] _cell_length_b [3.4242] _cell_length_c [5.9568] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Y(CrC2)2] _chemical_formula_sum '[Tb4 Y2 Cr4 C8]' _cell_volume [253.0904] _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 [ Tb Tb0 4 0.1346 0.0000 0.5440 1 Y Y1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.1803 0.5000 0.9928 1 C C3 4 0.0475 0.5000 0.7559 1 C C4 4 0.2155 0.0000 0.1855 1 ]
ALEX_PBE
agm005886491
Cd(InPb4)3
data_[Cd1In3Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8566] _cell_length_b [4.8566] _cell_length_c [20.6049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd(InPb4)3] _chemical_formula_sum '[Cd1 In3 Pb12]' _cell_volume [486.0051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.0000 0.2475 1 In In2 1 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.5000 0.1219 1 Pb Pb4 4 0.0000 0.5000 0.3735 1 Pb Pb5 2 0.5000 0.5000 0.2480 1 Pb Pb6 1 0.5000 0.5000 0.0000 1 Pb Pb7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006019964
BaSr3Te4
data_[Ba1Sr3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8241] _cell_length_b [6.8241] _cell_length_c [6.8241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaSr3Te4] _chemical_formula_sum '[Ba1 Sr3 Te4]' _cell_volume [317.7825] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Sr Sr1 3 0.0000 0.5000 0.5000 1 Te Te2 3 0.0000 0.0000 0.5000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-490444
NiHS
data_[Ni1H1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8639] _cell_length_b [2.8639] _cell_length_c [2.9167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NiHS] _chemical_formula_sum '[Ni1 H1 S1]' _cell_volume [20.7166] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 H H1 1 0.3333 0.6667 0.5000 1 S S2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004993052
Ba2HRhAu
data_[Ba4H2Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8547] _cell_length_b [4.5125] _cell_length_c [9.1393] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3526] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2HRhAu] _chemical_formula_sum '[Ba4 H2 Rh2 Au2]' _cell_volume [268.3199] _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 [ Ba Ba0 2 0.2517 0.2500 0.5367 1 Ba Ba1 2 0.2777 0.2500 0.0941 1 H H2 2 0.3350 0.7500 0.3436 1 Rh Rh3 2 0.0787 0.7500 0.2688 1 Au Au4 2 0.1737 0.7500 0.7965 1 ]
ALEX_PBE
agm005592798
In4Hg2Pb3
data_[In4Hg2Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4278] _cell_length_b [5.4278] _cell_length_c [10.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [In4Hg2Pb3] _chemical_formula_sum '[In4 Hg2 Pb3]' _cell_volume [256.6493] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.3244 1 In In1 2 0.3333 0.6667 0.1098 1 Hg Hg2 2 0.3333 0.6667 0.7835 1 Pb Pb3 2 0.3333 0.6667 0.4423 1 Pb Pb4 1 0.0000 0.0000 0.0000 1 ]
OQMD
813979
MnVInW
data_[Mn4V4In4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2509] _cell_length_b [6.2509] _cell_length_c [6.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnVInW] _chemical_formula_sum '[Mn4 V4 In4 W4]' _cell_volume [244.2508] _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 0.2500 0.2500 0.2500 1 V V1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002326072
Cs(ZnAs)2
data_[Cs2Zn4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9763] _cell_length_b [3.9763] _cell_length_c [15.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs(ZnAs)2] _chemical_formula_sum '[Cs2 Zn4 As4]' _cell_volume [246.1481] _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 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.3506 1 ]
ALEX_PBE
agm004578135
K2Hf(CuTe3)2
data_[K4Hf2Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1434] _cell_length_b [6.6402] _cell_length_c [8.5334] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9748] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Hf(CuTe3)2] _chemical_formula_sum '[K4 Hf2 Cu4 Te12]' _cell_volume [707.7733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2178 0.5000 0.7080 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.0819 0.0000 0.6617 1 Te Te3 8 0.0540 0.2385 0.3049 1 Te Te4 4 0.2231 0.5000 0.1172 1 ]
ALEX_PBE
agm005887111
V4GaOs
data_[V4Ga1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0593] _cell_length_b [3.0593] _cell_length_c [8.7621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V4GaOs] _chemical_formula_sum '[V4 Ga1 Os1]' _cell_volume [82.0102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.1731 1 V V1 2 0.5000 0.5000 0.3308 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003704521
AcDy7Ho12
data_[Ac3Dy21Ho36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.9930] _cell_length_b [11.9930] _cell_length_c [15.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AcDy7Ho12] _chemical_formula_sum '[Ac3 Dy21 Ho36]' _cell_volume [1970.9973] _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 Dy Dy1 18 0.0490 0.1898 0.7952 1 Dy Dy2 3 -0.0000 0.0000 0.5000 1 Ho Ho3 18 0.0090 0.4410 0.7183 1 Ho Ho4 18 0.0498 0.5886 0.0837 1 ]
OQMD
557929
Zr2TlFe
data_[Zr8Tl4Fe4] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7929] _cell_length_b [6.7929] _cell_length_c [6.7929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2TlFe] _chemical_formula_sum '[Zr8 Tl4 Fe4]' _cell_volume [313.4545] _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 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003344396
Li3Ag5Pb2
data_[Li12Ag20Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.2987] _cell_length_b [12.9513] _cell_length_c [5.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Li3Ag5Pb2] _chemical_formula_sum '[Li12 Ag20 Pb8]' _cell_volume [833.0188] _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 8 0.1158 0.3560 0.0000 1 Li Li1 4 0.0000 0.0000 0.2500 1 Ag Ag2 8 0.1302 0.1520 0.0000 1 Ag Ag3 8 0.2488 0.5000 0.2500 1 Ag Ag4 4 0.0000 0.5000 0.2500 1 Pb Pb5 8 0.1256 0.2239 0.5000 1 ]
ALEX_PBE
agm005017482
DyTiSi2Tc
data_[Dy2Ti2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9368] _cell_length_b [3.9368] _cell_length_c [11.1771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [DyTiSi2Tc] _chemical_formula_sum '[Dy2 Ti2 Si4 Tc2]' _cell_volume [173.2277] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.7500 1 Si Si2 4 0.0000 0.0000 0.3930 1 Tc Tc3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002966565
Ca(LaCo)2
data_[Ca2La4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3429] _cell_length_b [8.3429] _cell_length_c [3.2773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca(LaCo)2] _chemical_formula_sum '[Ca2 La4 Co4]' _cell_volume [228.1136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 La La1 4 0.1423 0.3577 0.0000 1 Co Co2 4 0.1616 0.6616 0.5000 1 ]
ALEX_PBE
agm001523002
CsTiCo2Pt
data_[Cs1Ti1Co2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6070] _cell_length_b [4.6070] _cell_length_c [5.1998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTiCo2Pt] _chemical_formula_sum '[Cs1 Ti1 Co2 Pt1]' _cell_volume [110.3609] _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 Ti Ti1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001706587
CsCaI2O
data_[Cs1Ca1I2O1] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4715] _cell_length_b [6.4715] _cell_length_c [4.5342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCaI2O] _chemical_formula_sum '[Cs1 Ca1 I2 O1]' _cell_volume [189.8970] _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 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
OQMD
541363
AcNdRe2
data_[Ac4Nd4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2051] _cell_length_b [7.2051] _cell_length_c [7.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcNdRe2] _chemical_formula_sum '[Ac4 Nd4 Re8]' _cell_volume [374.0473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001070981
Hf2Al4O
data_[Hf4Al8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0846] _cell_length_b [4.0846] _cell_length_c [14.0746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2Al4O] _chemical_formula_sum '[Hf4 Al8 O2]' _cell_volume [234.8204] _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 0.0000 0.3367 1 Al Al1 4 0.0000 0.0000 0.1408 1 Al Al2 4 0.0000 0.5000 0.0000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-842030
Y2Ga
data_[Y2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7424] _cell_length_b [4.7037] _cell_length_c [5.8796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Y2Ga] _chemical_formula_sum '[Y2 Ga1]' _cell_volume [158.8094] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.4000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm004544888
Nd2Ga2Ru2C
data_[Nd4Ga4Ru4C2] 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 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3419] _cell_length_b [4.2099] _cell_length_c [7.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [129.2379] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Ga2Ru2C] _chemical_formula_sum '[Nd4 Ga4 Ru4 C2]' _cell_volume [269.5078] _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 4 0.0604 0.5000 0.2914 1 Ga Ga1 4 0.1577 0.0000 0.7068 1 Ru Ru2 4 0.1964 0.0000 0.0910 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004196843
AlCd2In
data_[Al3Cd6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2773] _cell_length_b [3.2773] _cell_length_c [28.9991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AlCd2In] _chemical_formula_sum '[Al3 Cd6 In3]' _cell_volume [269.7481] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.7470 1 Cd Cd1 3 0.0000 0.0000 0.0038 1 Cd Cd2 3 0.0000 0.0000 0.2522 1 In In3 3 0.0000 0.0000 0.4971 1 ]
ALEX_SCAN
agm003851441
ScHgCl
data_[Sc1Hg1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3921] _cell_length_b [4.3921] _cell_length_c [3.8472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ScHgCl] _chemical_formula_sum '[Sc1 Hg1 Cl1]' _cell_volume [64.2706] _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 0.3333 0.6667 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm001365669
GdLuGaFe
data_[Gd4Lu4Ga4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9342] _cell_length_b [6.9342] _cell_length_c [6.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuGaFe] _chemical_formula_sum '[Gd4 Lu4 Ga4 Fe4]' _cell_volume [333.4142] _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 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Fe Fe3 4 0.2500 0.2500 0.2500 1 ]
OQMD
840918
SrVIr
data_[Sr4V4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3326] _cell_length_b [6.3326] _cell_length_c [6.3326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrVIr] _chemical_formula_sum '[Sr4 V4 Ir4]' _cell_volume [253.9438] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005923404
Sc3Al3C
data_[Sc48Al48C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.4003] _cell_length_b [12.4003] _cell_length_c [12.4003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sc3Al3C] _chemical_formula_sum '[Sc48 Al48 C16]' _cell_volume [1906.7613] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 48 0.0000 0.0000 0.1914 1 Al Al1 32 0.0823 0.0823 0.4177 1 Al Al2 16 0.1250 0.1250 0.6250 1 C C3 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm005103759
Ti2HgAu
data_[Ti6Hg3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9219] _cell_length_b [3.9219] _cell_length_c [18.9924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ti2HgAu] _chemical_formula_sum '[Ti6 Hg3 Au3]' _cell_volume [252.9873] _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 [ Ti Ti0 3 0.0000 0.0000 0.0703 1 Ti Ti1 3 0.0000 0.0000 0.2651 1 Hg Hg2 3 0.0000 0.0000 0.5000 1 Au Au3 3 0.0000 0.0000 0.6643 1 ]
ALEX_PBE
agm005952395
Ac(MgCu)3
data_[Ac2Mg6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.9442] _cell_length_b [8.9442] _cell_length_c [4.3274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ac(MgCu)3] _chemical_formula_sum '[Ac2 Mg6 Cu6]' _cell_volume [299.8104] _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 2 0.3333 0.6667 0.7500 1 Mg Mg1 6 0.0494 0.2776 0.2500 1 Cu Cu2 6 0.0462 0.5947 0.2500 1 ]
ALEX_PBE
agm004275618
YP2Os
data_[Y1P2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5430] _cell_length_b [4.5430] _cell_length_c [3.1666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YP2Os] _chemical_formula_sum '[Y1 P2 Os1]' _cell_volume [65.3548] _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 [ Y Y0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003913509
Cu2OsW
data_[Cu4Os2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6578] _cell_length_b [3.6578] _cell_length_c [7.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu2OsW] _chemical_formula_sum '[Cu4 Os2 W2]' _cell_volume [105.6515] _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 [ Cu Cu0 4 0.0000 0.5000 0.2500 1 Os Os1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001555645
Re2SbPW
data_[Re2Sb1P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3245] _cell_length_b [4.3245] _cell_length_c [4.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Re2SbPW] _chemical_formula_sum '[Re2 Sb1 P1 W1]' _cell_volume [91.1990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1544843
PmNdSb2
data_[Pm1Nd1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5048] _cell_length_b [4.5048] _cell_length_c [6.3707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNdSb2] _chemical_formula_sum '[Pm1 Nd1 Sb2]' _cell_volume [129.2803] _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 1 0.5000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002625639
HfZn3Pb
data_[Hf1Zn3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0692] _cell_length_b [5.0692] _cell_length_c [5.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfZn3Pb] _chemical_formula_sum '[Hf1 Zn3 Pb1]' _cell_volume [130.2627] _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 Zn Zn1 3 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002505327
KPbW3
data_[K1Pb1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5959] _cell_length_b [4.5959] _cell_length_c [4.5959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KPbW3] _chemical_formula_sum '[K1 Pb1 W3]' _cell_volume [97.0771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004662170
Cd3Pd(BrF3)2
data_[Cd6Pd2Br4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2873] _cell_length_b [6.8660] _cell_length_c [5.5047] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3Pd(BrF3)2] _chemical_formula_sum '[Cd6 Pd2 Br4 F12]' _cell_volume [460.0431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 Br Br3 4 0.1962 0.5000 0.8429 1 F F4 8 0.0705 0.2517 0.2902 1 F F5 4 0.1691 0.0000 0.6705 1 ]
ALEX_PBE
agm003572144
Mg3CoH6
data_[Mg12Co4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.3803] _cell_length_b [9.1047] _cell_length_c [4.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mg3CoH6] _chemical_formula_sum '[Mg12 Co4 H24]' _cell_volume [344.3378] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1974 0.1077 0.4883 1 Mg Mg1 4 0.0000 0.3871 0.4058 1 Co Co2 4 0.0000 0.1441 0.9945 1 H H3 8 0.1459 0.4852 0.6984 1 H H4 8 0.1465 0.2331 0.1365 1 H H5 4 0.0000 0.0091 0.2575 1 H H6 4 0.0000 0.2262 0.6811 1 ]
ALEX_PBE
agm002910735
Bi(BRh)2
data_[Bi2B4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0870] _cell_length_b [3.0870] _cell_length_c [15.0121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Bi(BRh)2] _chemical_formula_sum '[Bi2 B4 Rh4]' _cell_volume [143.0559] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.5000 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.3478 1 ]
ALEX_PBE
agm002867127
NbInPd2
data_[Nb4In4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3236] _cell_length_b [7.3236] _cell_length_c [5.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbInPd2] _chemical_formula_sum '[Nb4 In4 Pd8]' _cell_volume [307.0870] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2350 0.2500 0.6250 1 ]
ALEX_PBE
agm002891648
InSi2Bi
data_[In4Si8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2076] _cell_length_b [6.2076] _cell_length_c [12.4462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [InSi2Bi] _chemical_formula_sum '[In4 Si8 Bi4]' _cell_volume [479.5974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2351 0.2500 0.6250 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002563103
KI3O
data_[K1I3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2924] _cell_length_b [5.2924] _cell_length_c [5.2924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KI3O] _chemical_formula_sum '[K1 I3 O1]' _cell_volume [148.2338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 I I1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002022367
SiHgMo
data_[Si4Hg4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [4.5124] _cell_length_b [4.5170] _cell_length_c [11.4782] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5860] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SiHgMo] _chemical_formula_sum '[Si4 Hg4 Mo4]' _cell_volume [232.4110] _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 [ Si Si0 2 0.0004 0.0000 0.1995 1 Si Si1 2 0.1021 0.5000 0.5512 1 Hg Hg2 2 0.0934 0.5000 0.7780 1 Hg Hg3 2 0.4473 0.0000 0.0143 1 Mo Mo4 2 0.0291 0.5000 0.2995 1 Mo Mo5 2 0.0694 0.0000 0.4436 1 ]
ALEX_PBE
agm001067517
BaDyN
data_[Ba4Dy4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1137] _cell_length_b [3.7337] _cell_length_c [6.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaDyN] _chemical_formula_sum '[Ba4 Dy4 N4]' _cell_volume [342.4668] _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 0.1291 0.5000 0.8002 1 Dy Dy1 4 0.1586 0.0000 0.3293 1 N N2 4 0.2412 0.5000 0.3037 1 ]
ALEX_PBE
agm001586347
MnCrSbW2
data_[Mn1Cr1Sb1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4977] _cell_length_b [4.4977] _cell_length_c [4.5729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCrSbW2] _chemical_formula_sum '[Mn1 Cr1 Sb1 W2]' _cell_volume [92.5068] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
OQMD
934670
TlBiRu
data_[Tl4Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6309] _cell_length_b [6.6309] _cell_length_c [6.6309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlBiRu] _chemical_formula_sum '[Tl4 Bi4 Ru4]' _cell_volume [291.5593] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001404300
BaCaPrIn
data_[Ba4Ca4Pr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3745] _cell_length_b [8.3745] _cell_length_c [8.3745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaPrIn] _chemical_formula_sum '[Ba4 Ca4 Pr4 In4]' _cell_volume [587.3252] _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 Ca Ca1 4 0.2500 0.2500 0.2500 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006113721
Dy8Tm5Pu
data_[Dy16Tm10Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.8642] _cell_length_b [9.8642] _cell_length_c [9.0743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Dy8Tm5Pu] _chemical_formula_sum '[Dy16 Tm10 Pu2]' _cell_volume [882.9543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0352 0.8394 0.1909 1 Dy Dy1 8 0.1511 0.7449 0.5421 1 Tm Tm2 8 0.0780 0.6576 0.8780 1 Tm Tm3 2 0.0000 0.5000 0.2500 1 Pu Pu4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005752022
CaInSn5
data_[Ca4In4Sn20] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.2747] _cell_length_b [8.8466] _cell_length_c [6.3209] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaInSn5] _chemical_formula_sum '[Ca4 In4 Sn20]' _cell_volume [798.0440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2066 0.2500 1 In In1 4 0.2500 0.2500 0.0000 1 Sn Sn2 8 0.1054 0.4657 0.5812 1 Sn Sn3 8 0.1825 0.0720 0.4962 1 Sn Sn4 4 0.0000 0.1742 0.7500 1 ]
ALEX_PBE
agm003349111
Pr2(NdTm2)3
data_[Pr4Nd6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7684] _cell_length_b [4.7684] _cell_length_c [33.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2(NdTm2)3] _chemical_formula_sum '[Pr4 Nd6 Tm12]' _cell_volume [753.2642] _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 [ Pr Pr0 4 0.0000 0.0000 0.4532 1 Nd Nd1 4 0.0000 0.0000 0.2052 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Tm Tm3 8 0.0000 0.5000 0.1214 1 Tm Tm4 4 0.0000 0.0000 0.3088 1 ]
ALEX_PBE
agm003983222
BaW2Cl
data_[Ba2W4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.1272] _cell_length_b [3.4037] _cell_length_c [9.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BaW2Cl] _chemical_formula_sum '[Ba2 W4 Cl2]' _cell_volume [195.3516] _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 [ Ba Ba0 2 0.0299 0.5000 0.5146 1 W W1 2 0.1980 0.5000 0.1853 1 W W2 2 0.4498 0.5000 0.0225 1 Cl Cl3 2 0.3222 0.0000 0.7776 1 ]
ALEX_PBE
agm006010472
Cs6RbBr8
data_[Cs6Rb1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [10.7562] _cell_length_b [10.7562] _cell_length_c [7.3652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Cs6RbBr8] _chemical_formula_sum '[Cs6 Rb1 Br8]' _cell_volume [737.9518] _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 6 0.0000 0.3699 0.2199 1 Rb Rb1 1 0.0000 0.0000 0.5000 1 Br Br2 6 0.0000 0.2896 0.7141 1 Br Br3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005659398
Y4Se3S2
data_[Y8Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4922] _cell_length_b [4.0503] _cell_length_c [10.0425] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y4Se3S2] _chemical_formula_sum '[Y8 Se6 S4]' _cell_volume [466.3292] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0951 0.5000 0.3944 1 Y Y1 4 0.2090 0.0000 0.8129 1 Se Se2 4 0.1911 0.0000 0.2906 1 Se Se3 2 0.0000 0.0000 0.5000 1 S S4 4 0.1104 0.5000 0.8878 1 ]
OQMD
1126587
CdGe2Te
data_[Cd4Ge8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1774] _cell_length_b [7.1774] _cell_length_c [7.1774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdGe2Te] _chemical_formula_sum '[Cd4 Ge8 Te4]' _cell_volume [369.7418] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.0000 0.0000 0.5000 1 ]
OQMD
521933
RbTlGa2
data_[Rb4Tl4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7054] _cell_length_b [7.7054] _cell_length_c [7.7054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTlGa2] _chemical_formula_sum '[Rb4 Tl4 Ga8]' _cell_volume [457.4895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003492800
Ba6Sn2Pt
data_[Ba12Sn4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0872] _cell_length_b [8.9121] _cell_length_c [14.1935] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba6Sn2Pt] _chemical_formula_sum '[Ba12 Sn4 Pt2]' _cell_volume [840.5774] _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 [ Ba Ba0 4 0.1436 0.0311 0.7538 1 Ba Ba1 4 0.2379 0.6905 0.5586 1 Ba Ba2 4 0.3724 0.1797 0.5555 1 Sn Sn3 4 0.2781 0.0922 0.2486 1 Pt Pt4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005530431
Ni2Rh3
data_[Ni4Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5326] _cell_length_b [4.6060] _cell_length_c [6.9880] _cell_angle_alpha [108.7458] _cell_angle_beta [102.1514] _cell_angle_gamma [100.2452] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ni2Rh3] _chemical_formula_sum '[Ni4 Rh6]' _cell_volume [130.2193] _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 [ Ni Ni0 2 0.2554 0.0070 0.7527 1 Ni Ni1 2 0.4507 0.4002 0.1456 1 Rh Rh2 2 0.0418 0.5960 0.3467 1 Rh Rh3 2 0.1539 0.8029 0.0479 1 Rh Rh4 2 0.3515 0.1999 0.4483 1 ]
ALEX_PBE
agm004309158
ZrSbAu2
data_[Zr2Sb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9859] _cell_length_b [3.0998] _cell_length_c [13.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZrSbAu2] _chemical_formula_sum '[Zr2 Sb2 Au4]' _cell_volume [170.8813] _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 0.5000 0.0000 0.3231 1 Sb Sb1 2 0.0000 0.0000 0.6935 1 Au Au2 2 0.0000 0.0000 0.9368 1 Au Au3 2 0.5000 0.0000 0.5418 1 ]
MP
mp-1213557
Dy2S3O20
data_[Dy8S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5717] _cell_length_b [6.6631] _cell_length_c [18.1730] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2103] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Dy2S3O20] _chemical_formula_sum '[Dy8 S12 O80]' _cell_volume [1626.5482] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.1701 0.0146 0.3928 1 S S1 8 0.2210 0.0259 0.0919 1 S S2 4 0.0000 0.2799 0.2500 1 O O3 8 0.0087 0.1107 0.6166 1 O O4 8 0.0352 0.1431 0.4452 1 O O5 8 0.0366 0.4126 0.1926 1 O O6 8 0.0813 0.1505 0.2876 1 O O7 8 0.1507 0.0343 0.1470 1 O O8 8 0.1561 0.4575 0.5761 1 O O9 8 0.1725 0.0696 0.0151 1 O O10 8 0.1893 0.4689 0.1883 1 O O11 8 0.1998 0.3219 0.8849 1 O O12 8 0.2294 0.3260 0.4078 1 ]
ALEX_SCAN
agm003183996
Y2SbPb
data_[Y6Sb3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1821] _cell_length_b [4.1821] _cell_length_c [23.0392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2SbPb] _chemical_formula_sum '[Y6 Sb3 Pb3]' _cell_volume [348.9736] _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 [ Y Y0 6 0.0000 0.0000 0.7454 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004417842
TaAs2Rh
data_[Ta1As2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8996] _cell_length_b [2.8996] _cell_length_c [8.9529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaAs2Rh] _chemical_formula_sum '[Ta1 As2 Rh1]' _cell_volume [75.2732] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.7233 1 As As1 1 0.0000 0.0000 0.9454 1 As As2 1 0.5000 0.5000 0.3242 1 Rh Rh3 1 0.0000 0.0000 0.5068 1 ]
ALEX_PBE
agm001515690
La2FeAgPb
data_[La2Fe1Ag1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7384] _cell_length_b [5.7384] _cell_length_c [4.7225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2FeAgPb] _chemical_formula_sum '[La2 Fe1 Ag1 Pb1]' _cell_volume [155.5105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001428944
ReTcSb2Se
data_[Re1Tc1Sb2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3744] _cell_length_b [5.3744] _cell_length_c [4.4942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReTcSb2Se] _chemical_formula_sum '[Re1 Tc1 Sb2 Se1]' _cell_volume [129.8115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1571648
Nd2GdIn
data_[Nd2Gd1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9313] _cell_length_b [4.9313] _cell_length_c [4.9771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2GdIn] _chemical_formula_sum '[Nd2 Gd1 In1]' _cell_volume [121.0313] _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 2 0.0000 0.5000 0.5000 1 Gd Gd1 1 0.5000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003495653
Hf6Pb2N
data_[Hf12Pb4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [6.2512] _cell_length_b [6.2512] _cell_length_c [9.2633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Hf6Pb2N] _chemical_formula_sum '[Hf12 Pb4 N2]' _cell_volume [361.9897] _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 8 0.2273 0.7388 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.2523 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 N N3 2 0.0000 0.0000 0.0000 1 ]
OQMD
849555
AcThRe
data_[Ac4Th4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0919] _cell_length_b [7.0919] _cell_length_c [7.0919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcThRe] _chemical_formula_sum '[Ac4 Th4 Re4]' _cell_volume [356.6923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002885175
ZrW2S
data_[Zr4W8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6997] _cell_length_b [3.6997] _cell_length_c [21.1735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrW2S] _chemical_formula_sum '[Zr4 W8 S4]' _cell_volume [289.8248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 W W1 8 0.2491 0.2500 0.1250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002321780
BaPrTe3Pt
data_[Ba4Pr4Te12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3281] _cell_length_b [15.0266] _cell_length_c [11.4199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaPrTe3Pt] _chemical_formula_sum '[Ba4 Pr4 Te12 Pt4]' _cell_volume [742.7066] _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 0.2509 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.0000 0.3548 0.0657 1 Te Te3 4 0.0000 0.0735 0.2500 1 Pt Pt4 4 0.0000 0.4712 0.2500 1 ]
ALEX_PBE
agm003865193
ScHg2Pt
data_[Sc1Hg2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6253] _cell_length_b [3.6253] _cell_length_c [6.0255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScHg2Pt] _chemical_formula_sum '[Sc1 Hg2 Pt1]' _cell_volume [79.1916] _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 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.2405 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005804217
Y4InCo
data_[Y64In16Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.5530] _cell_length_b [13.5530] _cell_length_c [13.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4InCo] _chemical_formula_sum '[Y64 In16 Co16]' _cell_volume [2489.4427] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.0000 0.1896 1 Y Y1 24 0.0602 0.2500 0.2500 1 Y Y2 16 0.0973 0.0973 0.5973 1 In In3 16 0.1673 0.1673 0.8327 1 Co Co4 16 0.1094 0.1094 0.3906 1 ]
ALEX_PBE
agm001058303
ThMgRe
data_[Th8Mg8Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.0743] _cell_length_b [6.8335] _cell_length_c [18.8228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [ThMgRe] _chemical_formula_sum '[Th8 Mg8 Re8]' _cell_volume [652.6841] _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 [ Th Th0 8 0.0000 0.0000 0.4038 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Re Re2 8 0.0000 0.1806 0.0000 1 ]