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8.78k
MP
mp-755463
Li3SbS3
data_[Li18Sb6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1369] _cell_length_b [7.1369] _cell_length_c [19.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li3SbS3] _chemical_formula_sum '[Li18 Sb6 S18]' _cell_volume [859.8412] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0155 0.7103 0.6183 1 Sb Sb1 6 0.0000 0.0000 0.1815 1 S S2 18 0.0207 0.6438 0.4128 1 ]
NOMAD
Ps2wX2-5UJak1A1liEkiYpDVYLql
Y2CoOs
data_[Y4Co2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5451] _cell_length_b [3.4176] _cell_length_c [5.7841] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2CoOs] _chemical_formula_sum '[Y4 Co2 Os2]' _cell_volume [163.7272] _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 0.2460 0.5000 0.7486 1 Co Co1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
CBmBvr6J4qbX_VyzTmlwUf68aGBT
Nb2Pd
data_[Nb8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.3894] _cell_length_b [6.3894] _cell_length_c [5.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Nb2Pd] _chemical_formula_sum '[Nb8 Pd4]' _cell_volume [210.9471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1499 0.3501 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.2500 1 ]
OQMD
1666372
Tl2HgPdBr6
data_[Tl4Hg2Pd2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5452] _cell_length_b [7.9253] _cell_length_c [13.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tl2HgPdBr6] _chemical_formula_sum '[Tl4 Hg2 Pd2 Br12]' _cell_volume [651.9752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2292 0.5926 0.7503 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.5000 0.0000 0.0000 1 Br Br3 4 0.1789 0.6647 0.4486 1 Br Br4 4 0.2421 0.1789 0.4682 1 Br Br5 4 0.3637 0.0222 0.7794 1 ]
NOMAD
Yw9Gt7m4jVxLdCvgJTg4apr-zD79
ZnSi2Br
data_[Zn4Si8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7148] _cell_length_b [6.7148] _cell_length_c [6.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnSi2Br] _chemical_formula_sum '[Zn4 Si8 Br4]' _cell_volume [302.7591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
JFZLaFpYqJlCEV7pbmtW1F1xh4pS
HfGaSb2
data_[Hf1Ga1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9902] _cell_length_b [3.9902] _cell_length_c [6.0369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfGaSb2] _chemical_formula_sum '[Hf1 Ga1 Sb2]' _cell_volume [96.1172] _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 0.7977 1 Ga Ga1 1 0.0000 0.0000 0.4600 1 Sb Sb2 1 0.0000 0.0000 0.9228 1 Sb Sb3 1 0.5000 0.5000 0.3194 1 ]
NOMAD
1tMNi1Jh9VnQK9nRUrIaLnSlHo2x
ZrInReIr
data_[Zr4In4Re4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5652] _cell_length_b [6.5652] _cell_length_c [6.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrInReIr] _chemical_formula_sum '[Zr4 In4 Re4 Ir4]' _cell_volume [282.9719] _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 In In1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
07kH_7BuMOrQfPTaY7osVE9crfoO
Hf2ZrAu
data_[Hf2Zr1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2767] _cell_length_b [4.9509] _cell_length_c [5.1240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Hf2ZrAu] _chemical_formula_sum '[Hf2 Zr1 Au1]' _cell_volume [83.1222] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.0000 0.5000 1 Zr Zr2 1 0.5000 0.5000 0.0000 1 Au Au3 1 0.0000 0.5000 0.5000 1 ]
NOMAD
37ta2bKzjHCwEtTg9RlYB0jSOxdD
Ti2ZnAg
data_[Ti2Zn1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9034] _cell_length_b [2.9034] _cell_length_c [7.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ti2ZnAg] _chemical_formula_sum '[Ti2 Zn1 Ag1]' _cell_volume [66.3793] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0075 1 Ti Ti1 1 0.5000 0.5000 0.2539 1 Zn Zn2 1 0.0000 0.0000 0.5005 1 Ag Ag3 1 0.5000 0.5000 0.7381 1 ]
NOMAD
k2sc3Cv0Guyq2_2zOA3unz4bVUyZ
GaGe2Rh
data_[Ga1Ge2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0364] _cell_length_b [4.0364] _cell_length_c [4.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaGe2Rh] _chemical_formula_sum '[Ga1 Ge2 Rh1]' _cell_volume [66.1508] _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 [ Ga Ga0 1 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
b9RQzZDAyIdL_Y6lWCw8nbeRgnvd
CBr
data_[C2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.0559] _cell_length_b [3.0559] _cell_length_c [7.8244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CBr] _chemical_formula_sum '[C2 Br2]' _cell_volume [73.0672] _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 [ C C0 2 0.0000 0.5000 0.0271 1 Br Br1 2 0.0000 0.5000 0.2682 1 ]
OQMD
1608621
Ta2NbIr
data_[Ta8Nb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.1809] _cell_length_b [7.3000] _cell_length_c [7.2993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [Ta2NbIr] _chemical_formula_sum '[Ta8 Nb4 Ir4]' _cell_volume [276.0621] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5004 1 Ta Ta1 4 0.2500 0.3750 0.3746 1 Nb Nb2 4 0.2500 0.1254 0.1250 1 Ir Ir3 4 0.2500 0.2480 0.7500 1 ]
NOMAD
YnJYhoJ8ENCzyJpLD2HQVN9Hu2IE
Nb2AgSb
data_[Nb4Ag2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1423] _cell_length_b [4.1423] _cell_length_c [8.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Nb2AgSb] _chemical_formula_sum '[Nb4 Ag2 Sb2]' _cell_volume [150.6944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.5000 0.7500 1 Ag Ag2 2 0.0000 0.5000 0.2500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
OQMD
375268
Sm2CoTc
data_[Sm8Co4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9015] _cell_length_b [6.9015] _cell_length_c [6.9015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2CoTc] _chemical_formula_sum '[Sm8 Co4 Tc4]' _cell_volume [328.7164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
_iIwTzrziJbW4cfsJjw86mvIRS4g
Co2CuSn
data_[Co4Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9469] _cell_length_b [3.9469] _cell_length_c [6.7236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2CuSn] _chemical_formula_sum '[Co4 Cu2 Sn2]' _cell_volume [104.7408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
ZHqUlxPjnZdVYWLAsKCLjMvB5BhU
Cd2ReRu
data_[Cd2Re1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7393] _cell_length_b [2.7393] _cell_length_c [8.7954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2ReRu] _chemical_formula_sum '[Cd2 Re1 Ru1]' _cell_volume [65.9988] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.2615 1 Re Re1 1 0.5000 0.5000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
kNGTwPbLDI_NcZMenXUSsF34k7kg
Mn2TeRu
data_[Mn4Te2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7931] _cell_length_b [4.1182] _cell_length_c [8.2036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mn2TeRu] _chemical_formula_sum '[Mn4 Te2 Ru2]' _cell_volume [128.1459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.2545 1 Te Te1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
d142tYOYMKvwo2hntuigRVTCy96X
K2ScCr
data_[K2Sc1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4179] _cell_length_b [6.5374] _cell_length_c [5.9407] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5980] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2ScCr] _chemical_formula_sum '[K2 Sc1 Cr1]' _cell_volume [132.4766] _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 2 0.2568 0.0000 0.2405 1 Sc Sc1 1 0.0000 0.5000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.0000 1 ]
OQMD
1741829
NaFeSb
data_[Na2Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0523] _cell_length_b [4.0523] _cell_length_c [7.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaFeSb] _chemical_formula_sum '[Na2 Fe2 Sb2]' _cell_volume [127.6562] _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 0.3553 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7816 1 ]
NOMAD
J3lwcCS93zeZ_F_4GUJd5btCoflB
Ba2NiSe
data_[Ba4Ni2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [6.0838] _cell_length_b [6.5729] _cell_length_c [6.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Ba2NiSe] _chemical_formula_sum '[Ba4 Ni2 Se2]' _cell_volume [265.9237] _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 0.0000 0.0000 0.1090 1 Ba Ba1 2 0.0000 0.5000 0.6291 1 Ni Ni2 2 0.0000 0.0000 0.6274 1 Se Se3 2 0.0000 0.5000 0.1345 1 ]
OQMD
352158
PuTeO3
data_[Pu1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2604] _cell_length_b [4.2604] _cell_length_c [4.2604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PuTeO3] _chemical_formula_sum '[Pu1 Te1 O3]' _cell_volume [77.3282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
NOMAD
7wuT8dGuFUj6W-pwBXYu8a5G0aqZ
Li2CrRu
data_[Li4Cr2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9856] _cell_length_b [3.9382] _cell_length_c [9.1683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2CrRu] _chemical_formula_sum '[Li4 Cr2 Ru2]' _cell_volume [107.7993] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2468 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
OQMD
476871
LiErB2
data_[Li4Er4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9005] _cell_length_b [5.9005] _cell_length_c [5.9005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiErB2] _chemical_formula_sum '[Li4 Er4 B8]' _cell_volume [205.4298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
OQMD
910248
NbAlB
data_[Nb4Al4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4449] _cell_length_b [5.4449] _cell_length_c [5.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbAlB] _chemical_formula_sum '[Nb4 Al4 B4]' _cell_volume [161.4223] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-773498
Na6Sn2O7
data_[Na24Sn8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3519] _cell_length_b [6.2432] _cell_length_c [18.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na6Sn2O7] _chemical_formula_sum '[Na24 Sn8 O28]' _cell_volume [967.0858] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0075 0.1975 0.4577 1 Na Na1 4 0.1267 0.6656 0.2566 1 Na Na2 4 0.1783 0.0148 0.3764 1 Na Na3 4 0.2583 0.6472 0.4857 1 Na Na4 4 0.3499 0.1301 0.8844 1 Na Na5 4 0.4028 0.7210 0.1985 1 Sn Sn6 4 0.1581 0.1765 0.1686 1 Sn Sn7 4 0.4366 0.1519 0.5860 1 O O8 4 0.0144 0.6741 0.9235 1 O O9 4 0.1312 0.2270 0.7644 1 O O10 4 0.1579 0.6371 0.6592 1 O O11 4 0.2713 0.2247 0.9851 1 O O12 4 0.3457 0.7330 0.3806 1 O O13 4 0.3751 0.2138 0.6794 1 O O14 4 0.4408 0.6617 0.0883 1 ]
NOMAD
qSHyleLEw_ftcXB8nsbQDLq4Kc7c
LiAsCl2
data_[Li4As4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8502] _cell_length_b [6.8502] _cell_length_c [6.8502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAsCl2] _chemical_formula_sum '[Li4 As4 Cl8]' _cell_volume [321.4467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1498271
Nd3Mg3HgRh2
data_[Nd3Mg3Hg1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6220] _cell_length_b [7.6220] _cell_length_c [4.1675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd3Mg3HgRh2] _chemical_formula_sum '[Nd3 Mg3 Hg1 Rh2]' _cell_volume [209.6784] _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 3 0.0000 0.5786 0.0000 1 Mg Mg1 3 0.0000 0.2551 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.3333 0.6667 0.5000 1 ]
NOMAD
5V3MwnDltFaybx0TiP8Fwm5z9-yH
Ca2TlTe
data_[Ca4Tl2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1720] _cell_length_b [5.1720] _cell_length_c [8.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2TlTe] _chemical_formula_sum '[Ca4 Tl2 Te2]' _cell_volume [239.9655] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
dmAslRS858LTOnjLWmmkoXriT5T2
KTc2Bi
data_[K1Tc2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2371] _cell_length_b [3.9225] _cell_length_c [8.1971] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KTc2Bi] _chemical_formula_sum '[K1 Tc2 Bi1]' _cell_volume [103.4752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.2108 0.5000 0.7730 1 Tc Tc1 1 0.0600 0.0000 0.1272 1 Tc Tc2 1 0.6166 0.5000 0.1708 1 Bi Bi3 1 0.6126 0.0000 0.4290 1 ]
NOMAD
TXUN65jJ8uHTS94DrvqS-On7cBgG
NaSc2Ga
data_[Na2Sc4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3400] _cell_length_b [4.3400] _cell_length_c [9.3313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NaSc2Ga] _chemical_formula_sum '[Na2 Sc4 Ga2]' _cell_volume [175.7635] _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 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sc Sc2 2 0.0000 0.5000 0.7500 1 Ga Ga3 2 0.0000 0.0000 0.5000 1 ]
NOMAD
Rcei_7p2wj9Y8SHX_q9oEOGOmlTj
Ta2SiGe
data_[Ta2Si1Ge1] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7818] _cell_length_b [2.7818] _cell_length_c [9.1217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ta2SiGe] _chemical_formula_sum '[Ta2 Si1 Ge1]' _cell_volume [70.5853] _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 0.0000 0.0000 0.9884 1 Ta Ta1 1 0.5000 0.5000 0.2536 1 Si Si2 1 0.5000 0.5000 0.7708 1 Ge Ge3 1 0.0000 0.0000 0.4872 1 ]
NOMAD
xI0ZL096vvZNBqhV4N1nwGp088be
LaCu2As
data_[La4Cu8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7990] _cell_length_b [6.7990] _cell_length_c [6.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCu2As] _chemical_formula_sum '[La4 Cu8 As4]' _cell_volume [314.2930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 As As3 4 0.2500 0.2500 0.2500 1 ]
MP
mp-15958
Nb3VS6
data_[Nb6V2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.8133] _cell_length_b [5.8133] _cell_length_c [12.2302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Nb3VS6] _chemical_formula_sum '[Nb6 V2 S12]' _cell_volume [357.9360] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.3333 0.6667 0.5024 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 V V2 2 0.3333 0.6667 0.2500 1 S S3 12 0.0034 0.3348 0.3710 1 ]
NOMAD
MYJf9FEEMnL76RKyFVf5cB3wKDcm
Sr2RhAu
data_[Sr4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.3172] _cell_length_b [3.6384] _cell_length_c [5.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Sr2RhAu] _chemical_formula_sum '[Sr4 Rh2 Au2]' _cell_volume [212.8217] _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 0.2643 0.5000 0.3251 1 Sr Sr1 2 0.4854 0.5000 0.9226 1 Rh Rh2 2 0.2423 0.0000 0.8059 1 Au Au3 2 0.0080 0.5000 0.4464 1 ]
NOMAD
YBL9Zb2_A3Pgxc4QxmOgy5WB2xe5
SrCa2V
data_[Sr1Ca2V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7472] _cell_length_b [3.9508] _cell_length_c [9.1511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrCa2V] _chemical_formula_sum '[Sr1 Ca2 V1]' _cell_volume [135.4744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5531 1 Ca Ca1 1 0.0000 0.0000 0.9469 1 Ca Ca2 1 0.5000 0.5000 0.2267 1 V V3 1 0.5000 0.5000 0.7733 1 ]
NOMAD
twuGJAw0eeMSqNjcp0bwHDBDLMuu
LaYSe2
data_[La4Y4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3518] _cell_length_b [7.3518] _cell_length_c [7.3518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaYSe2] _chemical_formula_sum '[La4 Y4 Se8]' _cell_volume [397.3582] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1303340
LiMnCo3O8
data_[Li2Mn2Co6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.1121] _cell_length_b [5.6920] _cell_length_c [8.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LiMnCo3O8] _chemical_formula_sum '[Li2 Mn2 Co6 O16]' _cell_volume [286.5119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0015 0.5000 0.4970 1 Li Li1 1 0.5043 0.0000 0.0070 1 Mn Mn2 1 0.0025 0.0000 0.0007 1 Mn Mn3 1 0.4977 0.5000 0.4987 1 Co Co4 2 0.2500 0.2491 0.2477 1 Co Co5 2 0.7498 0.2498 0.7523 1 Co Co6 1 0.0016 0.5000 0.0003 1 Co Co7 1 0.4943 0.0000 0.4979 1 O O8 2 0.2135 0.2507 0.0159 1 O O9 2 0.2771 0.2617 0.4793 1 O O10 2 0.7184 0.2525 0.5239 1 O O11 2 0.7899 0.2484 0.9827 1 O O12 1 0.0421 0.5000 0.2294 1 O O13 1 0.0423 0.0000 0.2308 1 O O14 1 0.4529 0.0000 0.2545 1 O O15 1 0.4571 0.5000 0.2666 1 O O16 1 0.5445 0.5000 0.7357 1 O O17 1 0.5495 0.0000 0.7486 1 O O18 1 0.9551 0.5000 0.7667 1 O O19 1 0.9561 0.0000 0.7660 1 ]
NOMAD
lffXrT0V3GN6W23bZUScOGYDzsbI
OsRuRh2
data_[Os2Ru2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4003] _cell_length_b [7.7984] _cell_length_c [2.6940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [OsRuRh2] _chemical_formula_sum '[Os2 Ru2 Rh4]' _cell_volume [113.4551] _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 [ Ru Ru0 2 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.5000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.0000 1 ]
NOMAD
e3XPIH-mI1a2ekSNqceQ3He_AmLD
V2ReGe
data_[V4Re2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8337] _cell_length_b [3.8337] _cell_length_c [7.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2ReGe] _chemical_formula_sum '[V4 Re2 Ge2]' _cell_volume [112.6520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
9tQb7rbENS7CHfzlMjg9u000XX20
NbTlInTc
data_[Nb4Tl4In4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7071] _cell_length_b [6.7071] _cell_length_c [6.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbTlInTc] _chemical_formula_sum '[Nb4 Tl4 In4 Tc4]' _cell_volume [301.7243] _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 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
6m_dlEZTWK9HLTh2cHHzuJxR4oZE
Hf2ZrRh
data_[Hf2Zr1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2516] _cell_length_b [4.7863] _cell_length_c [5.0209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Hf2ZrRh] _chemical_formula_sum '[Hf2 Zr1 Rh1]' _cell_volume [78.1400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.0000 0.5000 1 Zr Zr2 1 0.0000 0.5000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 ]
OQMD
350823
TiInO3
data_[Ti1In1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8276] _cell_length_b [3.8276] _cell_length_c [4.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiInO3] _chemical_formula_sum '[Ti1 In1 O3]' _cell_volume [60.7751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5359 1 In In1 1 0.0000 0.0000 0.9742 1 O O2 2 0.0000 0.5000 0.6425 1 O O3 1 0.5000 0.5000 0.1049 1 ]
NOMAD
nuGlWv1utdiQMbBgSupmLWuC2thg
Ga2CoMo
data_[Ga2Co1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7874] _cell_length_b [4.1128] _cell_length_c [5.1119] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ga2CoMo] _chemical_formula_sum '[Ga2 Co1 Mo1]' _cell_volume [56.8242] _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 [ Ga Ga0 1 0.1588 0.0000 0.9925 1 Ga Ga1 1 0.8262 0.5000 0.2432 1 Co Co2 1 0.0568 0.5000 0.7432 1 Mo Mo3 1 0.4582 0.0000 0.5211 1 ]
OQMD
477363
B2IrPb
data_[B8Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0113] _cell_length_b [6.0113] _cell_length_c [6.0113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [B2IrPb] _chemical_formula_sum '[B8 Ir4 Pb4]' _cell_volume [217.2268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 8 0.2500 0.2500 0.2500 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
peKAnF0h6a4vI8Ov86-cu8fivtVW
YZrOsRu
data_[Y4Zr4Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6238] _cell_length_b [6.6238] _cell_length_c [6.6238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZrOsRu] _chemical_formula_sum '[Y4 Zr4 Os4 Ru4]' _cell_volume [290.6122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
ei7UcMjwsY55AHbBY9pPyVepWqVc
Mn2CrTc
data_[Mn4Cr2Tc2] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9734] _cell_length_b [4.0965] _cell_length_c [8.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mn2CrTc] _chemical_formula_sum '[Mn4 Cr2 Tc2]' _cell_volume [98.6653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.2569 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
BByg8RxJeXXZMUG5-MXf4UYpPCx8
Si2AsAu
data_[Si4As2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1741] _cell_length_b [9.4353] _cell_length_c [3.7761] _cell_angle_alpha [90.0000] _cell_angle_beta [131.5634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Si2AsAu] _chemical_formula_sum '[Si4 As2 Au2]' _cell_volume [137.9314] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2500 0.2500 0.0000 1 As As1 2 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
rrza4UWMY8P0P1qke1MEtONbR0Jj
Mg4CrGa
data_[Mg16Cr4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0237] _cell_length_b [8.0237] _cell_length_c [8.0237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4CrGa] _chemical_formula_sum '[Mg16 Cr4 Ga4]' _cell_volume [516.5613] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1247 0.1247 0.3753 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
QXDg9Qt6E-AVdO9Lwx8PgkEzbLS4
NaHfMnCo
data_[Na4Hf4Mn4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2405] _cell_length_b [6.2405] _cell_length_c [6.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaHfMnCo] _chemical_formula_sum '[Na4 Hf4 Mn4 Co4]' _cell_volume [243.0260] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
8UXKxY8gBCC7OgRIwQFapRetSF4T
CdIrCl
data_[Cd1Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1475] _cell_length_b [3.1475] _cell_length_c [6.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CdIrCl] _chemical_formula_sum '[Cd1 Ir1 Cl1]' _cell_volume [54.3003] _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 0.9939 1 Ir Ir1 1 0.3333 0.6667 0.6646 1 Cl Cl2 1 0.6667 0.3333 0.3416 1 ]
NOMAD
L80vH-idn3yCQRvP3V0Lu7GtD46V
ScVGe2
data_[Sc1V1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5787] _cell_length_b [3.5787] _cell_length_c [5.3729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScVGe2] _chemical_formula_sum '[Sc1 V1 Ge2]' _cell_volume [68.8125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.4915 1 V V1 1 0.5000 0.5000 0.7686 1 Ge Ge2 1 0.0000 0.0000 0.9754 1 Ge Ge3 1 0.5000 0.5000 0.2645 1 ]
NOMAD
Lo29zZUhjZd0_f60EojYtpk-Ec8u
LiSn2Sb
data_[Li1Sn2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3184] _cell_length_b [3.3184] _cell_length_c [8.9753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiSn2Sb] _chemical_formula_sum '[Li1 Sn2 Sb1]' _cell_volume [98.8321] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5045 1 Sn Sn1 1 0.0000 0.0000 0.0048 1 Sn Sn2 1 0.5000 0.5000 0.2750 1 Sb Sb3 1 0.5000 0.5000 0.7157 1 ]
OQMD
1714842
Cr(PbO2)3
data_[Cr3Pb9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8022] _cell_length_b [5.8022] _cell_length_c [13.6507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cr(PbO2)3] _chemical_formula_sum '[Cr3 Pb9 O18]' _cell_volume [397.9900] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 -0.0000 0.0000 0.5000 1 Pb Pb1 6 0.0000 0.0000 0.2614 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0296 0.4314 0.2522 1 ]
NOMAD
YN7Isv2yaoTy_zoh9vTUKELUPnE5
MnGa2
data_[Mn2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0990] _cell_length_b [3.0990] _cell_length_c [8.5264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnGa2] _chemical_formula_sum '[Mn2 Ga4]' _cell_volume [81.8870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.1551 1 ]
NOMAD
3od1lGfrB6C_6vf-dfm4Gxyu6v17
LiBeAs4
data_[Li4Be4As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8071] _cell_length_b [7.8071] _cell_length_c [7.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiBeAs4] _chemical_formula_sum '[Li4 Be4 As16]' _cell_volume [475.8502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 As As2 16 0.1234 0.1234 0.3766 1 ]
OQMD
1429020
Li2H6PdRu
data_[Li6H18Pd3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [4.7666] _cell_length_b [4.7666] _cell_length_c [11.5862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Li2H6PdRu] _chemical_formula_sum '[Li6 H18 Pd3 Ru3]' _cell_volume [227.9799] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.2319 1 Li Li1 3 0.0000 0.0000 0.7375 1 H H2 9 0.0361 0.5738 0.7512 1 H H3 9 0.0383 0.4227 0.2661 1 Pd Pd4 3 0.0000 0.0000 0.4937 1 Ru Ru5 3 0.0000 0.0000 0.9830 1 ]
NOMAD
sOXc67OmyoXHUliCGST8W9jC4XwJ
Na2Zn
data_[Na4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3102] _cell_length_b [5.3102] _cell_length_c [6.5685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Na2Zn] _chemical_formula_sum '[Na4 Zn2]' _cell_volume [160.4037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Na Na1 2 0.3333 0.6667 0.7500 1 Zn Zn2 2 0.3333 0.6667 0.2500 1 ]
NOMAD
Ap35adQZuei_1C7bXd7gSu_PG3RF
LiBiTe2
data_[Li1Bi1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5258] _cell_length_b [4.3633] _cell_length_c [6.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiBiTe2] _chemical_formula_sum '[Li1 Bi1 Te2]' _cell_volume [114.4240] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Bi Bi1 1 0.0000 0.5000 0.5000 1 Te Te2 2 0.2548 0.0000 0.2251 1 ]
NOMAD
vC5PVYSrarJopf3AYgvxrcnmGnvw
Tc2Cl
data_[Tc2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.8862] _cell_length_b [2.8862] _cell_length_c [6.2520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tc2Cl] _chemical_formula_sum '[Tc2 Cl1]' _cell_volume [45.1045] _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 [ Tc Tc0 2 0.3333 0.6667 0.3405 1 Cl Cl1 1 0.0000 0.0000 0.0000 1 ]
NOMAD
cgPskoZ3CMjpzDJfBeTopNY94i-R
VCu2Os
data_[V1Cu2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9238] _cell_length_b [3.2864] _cell_length_c [5.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VCu2Os] _chemical_formula_sum '[V1 Cu2 Os1]' _cell_volume [52.4079] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.7406 1 Cu Cu1 1 0.0000 0.0000 0.0143 1 Cu Cu2 1 0.5000 0.5000 0.2308 1 Os Os3 1 0.0000 0.0000 0.5143 1 ]
NOMAD
gvcZ6iAXcOZbx6Qrfix2qXTvUCc6
As2WBr
data_[As8W4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5577] _cell_length_b [6.5577] _cell_length_c [6.5577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [As2WBr] _chemical_formula_sum '[As8 W4 Br4]' _cell_volume [282.0027] _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 [ As As0 4 0.0000 0.0000 0.0000 1 As As1 4 0.2500 0.2500 0.2500 1 W W2 4 0.2500 0.2500 0.7500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
lPNkj19OHO9DfI9pHL6D_Dle7KmP
NiGeBi2
data_[Ni2Ge2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1075] _cell_length_b [5.4531] _cell_length_c [8.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NiGeBi2] _chemical_formula_sum '[Ni2 Ge2 Bi4]' _cell_volume [188.7015] _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 0.0000 0.5000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.2884 1 ]
MP
mp-1193805
Li2Ge3O8
data_[Li8Ge12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3230] _cell_length_b [11.9414] _cell_length_c [5.1596] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8738] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2Ge3O8] _chemical_formula_sum '[Li8 Ge12 O32]' _cell_volume [594.2861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1659 0.7500 1 Li Li1 4 0.0000 0.4403 0.7500 1 Ge Ge2 8 0.2039 0.0749 0.3897 1 Ge Ge3 4 0.0000 0.2982 0.2500 1 O O4 8 0.0911 0.3043 0.9989 1 O O5 8 0.1128 0.4214 0.4702 1 O O6 8 0.1189 0.1866 0.4795 1 O O7 8 0.1483 0.0488 0.0259 1 ]
OQMD
1118337
TiRu2W
data_[Ti4Ru8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2098] _cell_length_b [6.2098] _cell_length_c [6.2098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiRu2W] _chemical_formula_sum '[Ti4 Ru8 W4]' _cell_volume [239.4621] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
5VRSS4bL9KK8e1l9BAoxXy8JTtym
InBi2Cl
data_[In1Bi2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.5450] _cell_length_b [5.5925] _cell_length_c [6.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5993] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [InBi2Cl] _chemical_formula_sum '[In1 Bi2 Cl1]' _cell_volume [120.4982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.2748 0.5000 0.6983 1 Bi Bi1 1 0.7491 0.5000 0.2120 1 Bi Bi2 1 0.9819 0.0000 0.0318 1 Cl Cl3 1 0.4942 0.0000 0.5580 1 ]
NOMAD
Uvwma5UhK4Jq4eS0fsYW5NB5f9cP
TiAlReOs
data_[Ti4Al4Re4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1558] _cell_length_b [6.1558] _cell_length_c [6.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiAlReOs] _chemical_formula_sum '[Ti4 Al4 Re4 Os4]' _cell_volume [233.2701] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
WTQZlqOt-kBOX6Kvi3DYl7mipNYF
ZrRe2
data_[Zr1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7729] _cell_length_b [3.7729] _cell_length_c [3.9894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrRe2] _chemical_formula_sum '[Zr1 Re2]' _cell_volume [56.7893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.5000 1 ]
OQMD
1595149
Ca2In4O7
data_[Ca6In12O21] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.5219] _cell_length_b [6.5219] _cell_length_c [16.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2In4O7] _chemical_formula_sum '[Ca6 In12 O21]' _cell_volume [598.9911] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.2555 1 Ca Ca1 3 0.0000 0.0000 0.9936 1 In In2 9 0.1704 0.3408 0.4596 1 In In3 3 0.0000 0.0000 0.6241 1 O O4 9 0.0297 0.5148 0.3758 1 O O5 9 0.1822 0.3643 0.2054 1 O O6 3 0.0000 0.0000 0.3931 1 ]
OQMD
680830
RbPrO3
data_[Rb1Pr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6340] _cell_length_b [3.6340] _cell_length_c [6.6090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RbPrO3] _chemical_formula_sum '[Rb1 Pr1 O3]' _cell_volume [87.2802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.4453 1 Pr Pr1 1 0.0000 0.0000 0.9455 1 O O2 2 0.0000 0.5000 0.7243 1 O O3 1 0.5000 0.5000 0.0606 1 ]
NOMAD
hw_kOjGT2V-RLVx77RxYkJGYOoPF
Sn2C
data_[Sn8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4144] _cell_length_b [11.2720] _cell_length_c [6.1085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sn2C] _chemical_formula_sum '[Sn8 C4]' _cell_volume [235.0989] _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 [ Sn Sn0 4 0.0000 0.2163 0.3243 1 Sn Sn1 2 0.0000 0.5000 0.4552 1 Sn Sn2 2 0.0000 0.5000 0.9678 1 C C3 4 0.0000 0.1728 0.9655 1 ]
NOMAD
IsxsBFt5loD7A9msQBjrmbCXG2UM
ReTeMo2
data_[Re1Te1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0551] _cell_length_b [4.2197] _cell_length_c [5.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReTeMo2] _chemical_formula_sum '[Re1 Te1 Mo2]' _cell_volume [69.5434] _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 0.4677 1 Te Te1 1 0.5000 0.5000 0.7564 1 Mo Mo2 1 0.0000 0.0000 0.0144 1 Mo Mo3 1 0.5000 0.5000 0.2614 1 ]
NOMAD
56zpxz_UpHxfNz20d5Q0fXT6gdqB
TlAs2Ir
data_[Tl2As4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3819] _cell_length_b [4.3819] _cell_length_c [7.9469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlAs2Ir] _chemical_formula_sum '[Tl2 As4 Ir2]' _cell_volume [152.5923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.2500 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.7500 1 Ir Ir3 2 0.0000 0.0000 0.5000 1 ]
NOMAD
sO1Pl-gEGdECgq5SJZZwFYuLG833
ZnInIr2
data_[Zn2In2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8076] _cell_length_b [2.9373] _cell_length_c [5.0571] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7005] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnInIr2] _chemical_formula_sum '[Zn2 In2 Ir4]' _cell_volume [128.1098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Ir Ir2 4 0.2455 0.5000 0.7269 1 ]
OQMD
1734325
Sr2ReO4
data_[Sr4Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.0043] _cell_length_b [9.9284] _cell_length_c [3.3417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sr2ReO4] _chemical_formula_sum '[Sr4 Re2 O8]' _cell_volume [199.2132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0727 0.3213 0.5000 1 Re Re1 2 0.0000 0.0000 0.0000 1 O O2 4 0.1298 0.8121 0.0000 1 O O3 4 0.2026 0.0485 0.5000 1 ]
NOMAD
w2jAOGRTLMh8BpikSvJye-gDDtTv
Ga2SnHg
data_[Ga4Sn2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4058] _cell_length_b [3.1884] _cell_length_c [5.6337] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ga2SnHg] _chemical_formula_sum '[Ga4 Sn2 Hg2]' _cell_volume [184.0239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.2539 0.0000 0.7533 1 Ga Ga1 2 0.4956 0.5000 0.9886 1 Sn Sn2 2 0.2452 0.5000 0.2393 1 Hg Hg3 2 0.0053 0.5000 0.5189 1 ]
NOMAD
k3dtrV1brPCkGyLL0l01pkOe9ExP
NbCo2
data_[Nb4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6413] _cell_length_b [5.6413] _cell_length_c [5.6413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbCo2] _chemical_formula_sum '[Nb4 Co8]' _cell_volume [179.5272] _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 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 ]
NOMAD
MeHQH9QDPDEija-rdzbjbpNDNFzn
CaCu2Pt
data_[Ca2Cu4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0190] _cell_length_b [4.0190] _cell_length_c [8.2148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaCu2Pt] _chemical_formula_sum '[Ca2 Cu4 Pt2]' _cell_volume [132.6901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.0000 0.5000 1 ]
NOMAD
GW0erGGmqLIK3RbaaUBRoz8sFL4d
YCdCl2
data_[Y2Cd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5923] _cell_length_b [5.9469] _cell_length_c [11.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YCdCl2] _chemical_formula_sum '[Y2 Cd2 Cl4]' _cell_volume [238.8908] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.3235 1 ]
MP
mp-1219369
ScAlNi
data_[Sc8Al8Ni8] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.1862] _cell_length_b [5.1737] _cell_length_c [8.8217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScAlNi] _chemical_formula_sum '[Sc8 Al8 Ni8]' _cell_volume [373.6257] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2031 0.0000 0.3330 1 Sc Sc1 4 0.3254 0.0000 0.6690 1 Al Al2 4 0.0000 0.2440 0.5878 1 Al Al3 4 0.2639 0.0000 0.9939 1 Ni Ni4 4 0.5000 0.2406 0.4144 1 Ni Ni5 2 0.0000 0.0000 0.8333 1 Ni Ni6 2 0.5000 0.0000 0.1704 1 ]
NOMAD
pUE09iEjphqDA3_G_T31dfPkQW14
Ba2NbCo
data_[Ba4Nb2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0600] _cell_length_b [9.2141] _cell_length_c [3.4426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2NbCo] _chemical_formula_sum '[Ba4 Nb2 Co2]' _cell_volume [223.9491] _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 0.2500 0.2500 0.0000 1 Nb Nb1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.0000 0.5000 1 ]
OQMD
993193
SrTiTe
data_[Sr4Ti4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1275] _cell_length_b [7.1275] _cell_length_c [7.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTiTe] _chemical_formula_sum '[Sr4 Ti4 Te4]' _cell_volume [362.0841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
qbd1QhwkLfLeU2W7aRKkF1JcfFME
AlCuSb2
data_[Al1Cu1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3689] _cell_length_b [3.9898] _cell_length_c [6.6289] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlCuSb2] _chemical_formula_sum '[Al1 Cu1 Sb2]' _cell_volume [86.8083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.2240 0.0000 0.2654 1 ]
NOMAD
OIinCb0oljili-djEkBqifV3FH3X
MgNb4Ag
data_[Mg4Nb16Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7246] _cell_length_b [7.7246] _cell_length_c [7.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNb4Ag] _chemical_formula_sum '[Mg4 Nb16 Ag4]' _cell_volume [460.9168] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Nb Nb1 16 0.1267 0.3733 0.1267 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
yF0SMyH4t8ExXEHb2SrVd0-oVVAN
VHgAs2
data_[V2Hg2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2656] _cell_length_b [4.2656] _cell_length_c [8.2788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [VHgAs2] _chemical_formula_sum '[V2 Hg2 As4]' _cell_volume [150.6371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.5000 0.2500 1 ]
NOMAD
QKssaQapZhowTlAMLzD_JeVH9RcM
Ti2TeW
data_[Ti4Te2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.5018] _cell_length_b [4.9988] _cell_length_c [8.4483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Ti2TeW] _chemical_formula_sum '[Ti4 Te2 W2]' _cell_volume [147.8841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.9982 1 Ti Ti1 2 0.0000 0.5000 0.7424 1 Te Te2 2 0.0000 0.5000 0.2471 1 W W3 2 0.0000 0.0000 0.5122 1 ]
NOMAD
TbwsmM3JMDXJePMGeMoeVNOUeh1m
BeNbRh
data_[Be2Nb2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.8540] _cell_length_b [2.8540] _cell_length_c [9.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeNbRh] _chemical_formula_sum '[Be2 Nb2 Rh2]' _cell_volume [79.6277] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0214 1 Nb Nb1 2 0.0000 0.0000 0.3387 1 Rh Rh2 2 0.0000 0.0000 0.6399 1 ]
NOMAD
OfmET2HBUj8YL4X3crrv8Gdk9HTU
TcMo4As
data_[Tc4Mo16As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3406] _cell_length_b [7.3406] _cell_length_c [7.3406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcMo4As] _chemical_formula_sum '[Tc4 Mo16 As4]' _cell_volume [395.5431] _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 [ Tc Tc0 4 0.2500 0.2500 0.7500 1 Mo Mo1 16 0.1261 0.1261 0.3739 1 As As2 4 0.0000 0.0000 0.0000 1 ]
OQMD
680280
YbZrO3
data_[Yb2Zr2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0632] _cell_length_b [5.7666] _cell_length_c [6.0293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YbZrO3] _chemical_formula_sum '[Yb2 Zr2 O6]' _cell_volume [141.2742] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.9274 1 Zr Zr1 2 0.5000 0.0000 0.5089 1 O O2 4 0.5000 0.2244 0.8055 1 O O3 2 0.0000 0.0000 0.5597 1 ]
NOMAD
Fl05rEHEP9Ang51TRX2UWF0n8EKK
BaAgIr2
data_[Ba1Ag1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9976] _cell_length_b [3.8446] _cell_length_c [7.6437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaAgIr2] _chemical_formula_sum '[Ba1 Ag1 Ir2]' _cell_volume [88.0927] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.7714 1 Ag Ag1 1 0.0000 0.0000 0.4423 1 Ir Ir2 1 0.0000 0.0000 0.0827 1 Ir Ir3 1 0.5000 0.5000 0.2037 1 ]
NOMAD
BUXSkTDi9che4ddkTILlKDR_woO3
BeVAs2
data_[Be2V2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5973] _cell_length_b [3.5973] _cell_length_c [9.0891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeVAs2] _chemical_formula_sum '[Be2 V2 As4]' _cell_volume [117.6149] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.7500 1 ]
NOMAD
SGLNtTl1LxaFjXO_dJQqHPBhs7N4
Na2CaB
data_[Na6Ca3B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8873] _cell_length_b [3.8873] _cell_length_c [26.8126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2CaB] _chemical_formula_sum '[Na6 Ca3 B3]' _cell_volume [350.8870] _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 [ Na Na0 6 0.0000 0.0000 0.2206 1 Ca Ca1 3 0.0000 0.0000 0.0000 1 B B2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD
fVNuFLIBTyGxMGEqAT27En3lITHl
VCdP2
data_[V2Cd2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0669] _cell_length_b [3.4900] _cell_length_c [12.6979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [VCdP2] _chemical_formula_sum '[V2 Cd2 P4]' _cell_volume [135.9081] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.4619 1 Cd Cd1 2 0.0000 0.5000 0.1961 1 P P2 2 0.0000 0.0000 0.0210 1 P P3 2 0.0000 0.5000 0.8209 1 ]
NOMAD
WiHeyUIbGgm9jQM7A_ES7D4i3W_j
Re2GeSb
data_[Re2Ge1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1804] _cell_length_b [3.1804] _cell_length_c [6.3864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Re2GeSb] _chemical_formula_sum '[Re2 Ge1 Sb1]' _cell_volume [64.5992] _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 0.0000 0.2684 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
G3gYEtnwvCa1Fe7gDdkxen-zlzjt
YZr4P
data_[Y4Zr16P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3174] _cell_length_b [8.3174] _cell_length_c [8.3174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZr4P] _chemical_formula_sum '[Y4 Zr16 P4]' _cell_volume [575.3961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Zr Zr1 16 0.1277 0.3723 0.1277 1 P P2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
AXU33UDDs1JEzfCAMfjM6ZnIgZlw
Ca2CdP
data_[Ca6Cd3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2616] _cell_length_b [4.2616] _cell_length_c [22.6379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2CdP] _chemical_formula_sum '[Ca6 Cd3 P3]' _cell_volume [356.0530] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2702 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 P P2 3 0.0000 0.0000 0.0000 1 ]
NOMAD
jEQNcn_zHSnyeusk1QDEiQN45fpa
YReRu2
data_[Y1Re1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8459] _cell_length_b [3.8797] _cell_length_c [6.3181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [YReRu2] _chemical_formula_sum '[Y1 Re1 Ru2]' _cell_volume [69.7606] _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 0.4872 1 Re Re1 1 0.5000 0.5000 0.8135 1 Ru Ru2 1 0.0000 0.0000 0.9887 1 Ru Ru3 1 0.5000 0.5000 0.2106 1 ]
OQMD
962189
SrTaTc
data_[Sr4Ta4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5514] _cell_length_b [6.5514] _cell_length_c [6.5514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTaTc] _chemical_formula_sum '[Sr4 Ta4 Tc4]' _cell_volume [281.1931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
FBhQm5sCjiFfKh453r4dzBoGgHzV
Ca2TiMo
data_[Ca4Ti2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4262] _cell_length_b [3.2300] _cell_length_c [8.0206] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2TiMo] _chemical_formula_sum '[Ca4 Ti2 Mo2]' _cell_volume [217.9797] _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 0.0096 0.0000 0.0636 1 Ca Ca1 2 0.2386 0.0000 0.6824 1 Ti Ti2 2 0.2570 0.5000 0.3396 1 Mo Mo3 2 0.4949 0.0000 0.4143 1 ]
NOMAD
dc5UT9m92Uz8rxKg9OStkvzzjhNV
YMn2Cu
data_[Y2Mn4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6846] _cell_length_b [4.2660] _cell_length_c [8.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YMn2Cu] _chemical_formula_sum '[Y2 Mn4 Cu2]' _cell_volume [137.6614] _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 0.5098 1 Mn Mn1 2 0.0000 0.0000 0.9805 1 Mn Mn2 2 0.0000 0.5000 0.7444 1 Cu Cu3 2 0.0000 0.5000 0.2653 1 ]
NOMAD
UQamHbJNYUBcm3XlMXy2alw1OQVo
YSnPd
data_[Y2Sn2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4526] _cell_length_b [3.4526] _cell_length_c [11.2418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YSnPd] _chemical_formula_sum '[Y2 Sn2 Pd2]' _cell_volume [134.0053] _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 0.6555 1 Sn Sn1 2 0.0000 0.0000 0.3554 1 Pd Pd2 2 0.0000 0.0000 0.9891 1 ]