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alldb_clean

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8.78k
ALEX_PBE
agm004947347
K2MnGeF6
data_[K6Mn3Ge3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1579] _cell_length_b [6.1579] _cell_length_c [14.8427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [K2MnGeF6] _chemical_formula_sum '[K6 Mn3 Ge3 F18]' _cell_volume [487.4336] _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 [ K K0 6 0.0000 0.0000 0.2488 1 Mn Mn1 3 -0.0000 0.0000 0.0000 1 Ge Ge2 3 -0.0000 0.0000 0.5000 1 F F3 18 0.0083 0.5608 0.7481 1 ]
ALEX_PBE
agm005210057
TiVRuW
data_[Ti1V1Ru1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0766] _cell_length_b [3.0766] _cell_length_c [6.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiVRuW] _chemical_formula_sum '[Ti1 V1 Ru1 W1]' _cell_volume [58.9763] _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 0.8520 1 V V1 1 0.0000 0.0000 0.3587 1 Ru Ru2 1 0.5000 0.5000 0.6014 1 W W3 1 0.5000 0.5000 0.1159 1 ]
ALEX_PBE
agm001784523
MgInSb2Te
data_[Mg1In1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5731] _cell_length_b [5.5731] _cell_length_c [5.7666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgInSb2Te] _chemical_formula_sum '[Mg1 In1 Sb2 Te1]' _cell_volume [179.1035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002319170
U4SiTe3
data_[U8Si2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8706] _cell_length_b [8.3089] _cell_length_c [7.1783] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [U4SiTe3] _chemical_formula_sum '[U8 Si2 Te6]' _cell_volume [446.1694] _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 [ U U0 4 0.2396 0.0000 0.9744 1 U U1 4 0.2500 0.2500 0.5000 1 Si Si2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.0000 0.2515 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003851213
MgZr2In
data_[Mg1Zr2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1138] _cell_length_b [3.1138] _cell_length_c [9.4207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgZr2In] _chemical_formula_sum '[Mg1 Zr2 In1]' _cell_volume [91.3406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.7445 1 Zr Zr1 1 0.0000 0.0000 0.0055 1 Zr Zr2 1 0.5000 0.5000 0.2481 1 In In3 1 0.0000 0.0000 0.5018 1 ]
ALEX_PBE
agm002801452
Ti2BeSb
data_[Ti8Be4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0805] _cell_length_b [7.0805] _cell_length_c [5.4553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2BeSb] _chemical_formula_sum '[Ti8 Be4 Sb4]' _cell_volume [273.4975] _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 8 0.2248 0.7500 0.6250 1 Be Be1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005942087
Rb2H5Pd
data_[Rb2H5Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0285] _cell_length_b [6.0285] _cell_length_c [3.9003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2H5Pd] _chemical_formula_sum '[Rb2 H5 Pd1]' _cell_volume [141.7495] _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 2 0.0000 0.5000 0.5000 1 H H1 4 0.1956 0.1956 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002389209
CaCuF6
data_[Ca2Cu2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9927] _cell_length_b [6.6243] _cell_length_c [4.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4834] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaCuF6] _chemical_formula_sum '[Ca2 Cu2 F12]' _cell_volume [183.2357] _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 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 F F2 8 0.1107 0.1852 0.7966 1 F F3 4 0.2019 0.5000 0.5127 1 ]
ALEX_PBE
agm003574978
Ho6CoSn3
data_[Ho24Co4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.6327] _cell_length_b [14.3869] _cell_length_c [7.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ho6CoSn3] _chemical_formula_sum '[Ho24 Co4 Sn12]' _cell_volume [1203.3717] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1488 0.2555 0.6576 1 Ho Ho1 8 0.1606 0.0320 0.1891 1 Ho Ho2 4 0.0000 0.2623 0.1908 1 Ho Ho3 4 0.0000 0.4905 0.7459 1 Co Co4 4 0.0000 0.3630 0.4871 1 Sn Sn5 8 0.1831 0.3884 0.9945 1 Sn Sn6 4 0.0000 0.1133 0.8792 1 ]
OQMD
1115833
TiNiSb2
data_[Ti4Ni4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7994] _cell_length_b [6.7994] _cell_length_c [6.7994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiNiSb2] _chemical_formula_sum '[Ti4 Ni4 Sb8]' _cell_volume [314.3519] _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 Ni Ni1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004378996
ScRh2Se
data_[Sc1Rh2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0723] _cell_length_b [4.4163] _cell_length_c [4.6453] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2297] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScRh2Se] _chemical_formula_sum '[Sc1 Rh2 Se1]' _cell_volume [62.9288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Rh Rh1 2 0.2168 0.0000 0.2599 1 Se Se2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005799583
PmTm2Ir
data_[Pm4Tm8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2674] _cell_length_b [9.2002] _cell_length_c [6.4034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PmTm2Ir] _chemical_formula_sum '[Pm4 Tm8 Ir4]' _cell_volume [428.1423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0330 0.2500 0.3688 1 Tm Tm1 8 0.1751 0.0640 0.8318 1 Ir Ir2 4 0.1182 0.7500 0.0622 1 ]
ALEX_PBE
agm005003200
SrInPtAu2
data_[Sr2In2Pt2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0815] _cell_length_b [4.4574] _cell_length_c [12.8548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrInPtAu2] _chemical_formula_sum '[Sr2 In2 Pt2 Au4]' _cell_volume [233.8673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.4309 1 In In1 2 0.0000 0.0000 0.1911 1 Pt Pt2 2 0.0000 0.5000 0.8381 1 Au Au3 2 0.0000 0.0000 0.7062 1 Au Au4 2 0.0000 0.5000 0.0459 1 ]
ALEX_PBE
agm005895095
Ho2NiF8
data_[Ho4Ni2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4486] _cell_length_b [7.0623] _cell_length_c [4.6127] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2NiF8] _chemical_formula_sum '[Ho4 Ni2 F16]' _cell_volume [291.6782] _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 [ Ho Ho0 4 0.1756 0.5000 0.3848 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 F F2 8 0.1461 0.1926 0.2688 1 F F3 4 0.0788 0.5000 0.7955 1 F F4 4 0.1361 0.0000 0.7629 1 ]
ALEX_PBE
agm002706605
Se2IN
data_[Se8I4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7832] _cell_length_b [6.7832] _cell_length_c [6.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Se2IN] _chemical_formula_sum '[Se8 I4 N4]' _cell_volume [312.1135] _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 [ Se Se0 8 0.2500 0.2500 0.2500 1 I I1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004929240
Ca2SnSbPd6
data_[Ca4Sn2Sb2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0044] _cell_length_b [5.5993] _cell_length_c [7.8960] _cell_angle_alpha [90.0000] _cell_angle_beta [130.4641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2SnSbPd6] _chemical_formula_sum '[Ca4 Sn2 Sb2 Pd12]' _cell_volume [403.7964] _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 0.0030 0.5000 0.2529 1 Sn Sn1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.2499 0.2500 0.6902 1 Pd Pd4 4 0.1897 0.0000 0.9382 1 ]
ALEX_PBE
agm005142895
Tm5Tl2HgIr2
data_[Tm10Tl4Hg2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.9041] _cell_length_b [11.9041] _cell_length_c [3.5756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tm5Tl2HgIr2] _chemical_formula_sum '[Tm10 Tl4 Hg2 Ir4]' _cell_volume [506.6947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.0772 0.7946 0.5000 1 Tm Tm1 2 0.0000 0.5000 0.5000 1 Tl Tl2 4 0.1723 0.3277 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Ir Ir4 4 0.1308 0.6308 0.0000 1 ]
ALEX_PBE
agm005621410
Cd3(GaAg4)2
data_[Cd6Ga4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.3692] _cell_length_b [14.9837] _cell_length_c [4.6271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cd3(GaAg4)2] _chemical_formula_sum '[Cd6 Ga4 Ag16]' _cell_volume [510.9164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1977 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.2256 0.0000 1 Ag Ag3 8 0.2010 0.3804 0.0000 1 Ag Ag4 4 0.0000 0.1306 0.5000 1 Ag Ag5 4 0.0000 0.3236 0.5000 1 ]
OQMD
1049064
CoPdSO
data_[Co2Pd2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7641] _cell_length_b [3.7641] _cell_length_c [7.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CoPdSO] _chemical_formula_sum '[Co2 Pd2 S2 O2]' _cell_volume [99.3507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.7319 1 S S2 2 0.0000 0.5000 0.1609 1 O O3 2 0.0000 0.5000 0.3812 1 ]
MP
mp-779587
TiPO4
data_[Ti18P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.7263] _cell_length_b [8.7263] _cell_length_c [20.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [TiPO4] _chemical_formula_sum '[Ti18 P18 O72]' _cell_volume [1356.1995] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12 0.0000 0.0000 0.1426 1 Ti Ti1 6 0.0000 0.0000 0.0000 1 P P2 18 0.0000 0.2936 0.2500 1 O O3 36 0.0092 0.1996 0.3113 1 O O4 36 0.0152 0.1836 0.9260 1 ]
OQMD
482272
LiYbZn2
data_[Li4Yb4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Yb 1.1000 1.7500 1.0840 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7232] _cell_length_b [6.7232] _cell_length_c [6.7232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiYbZn2] _chemical_formula_sum '[Li4 Yb4 Zn8]' _cell_volume [303.8930] _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 Yb Yb1 4 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002603429
LaSc3Si
data_[La1Sc3Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0921] _cell_length_b [5.0921] _cell_length_c [5.0921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaSc3Si] _chemical_formula_sum '[La1 Sc3 Si1]' _cell_volume [132.0352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002773699
NaWCl2
data_[Na3W3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1615] _cell_length_b [3.1615] _cell_length_c [25.6222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaWCl2] _chemical_formula_sum '[Na3 W3 Cl6]' _cell_volume [221.7889] _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 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0924 1 ]
ALEX_PBE
agm002721470
GeP2I
data_[Ge4P8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8266] _cell_length_b [6.8266] _cell_length_c [6.8266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeP2I] _chemical_formula_sum '[Ge4 P8 I4]' _cell_volume [318.1377] _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 [ Ge Ge0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001082073
K4Rb2Zn
data_[K8Rb4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7454] _cell_length_b [6.7454] _cell_length_c [22.4487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K4Rb2Zn] _chemical_formula_sum '[K8 Rb4 Zn2]' _cell_volume [1021.4343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.1663 1 K K1 4 0.0000 0.0000 0.3681 1 K K2 4 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004436368
Al2NiP
data_[Al4Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2209] _cell_length_b [7.1655] _cell_length_c [2.7897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2NiP] _chemical_formula_sum '[Al4 Ni2 P2]' _cell_volume [104.3633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003319323
Pr7(SmMg)2
data_[Pr14Sm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8750] _cell_length_b [11.7274] _cell_length_c [6.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr7(SmMg)2] _chemical_formula_sum '[Pr14 Sm4 Mg4]' _cell_volume [742.3457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1775 0.2433 0.6851 1 Pr Pr1 4 0.2047 0.0000 0.0936 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Sm Sm3 4 0.0825 0.5000 0.2993 1 Mg Mg4 4 0.0000 0.2363 0.0000 1 ]
ALEX_PBE
agm001648829
CaSc2PtO
data_[Ca1Sc2Pt1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3210] _cell_length_b [4.3210] _cell_length_c [4.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSc2PtO] _chemical_formula_sum '[Ca1 Sc2 Pt1 O1]' _cell_volume [88.7350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002007019
NaTh2Pa
data_[Na3Th6Pa3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3915] _cell_length_b [3.3915] _cell_length_c [38.4750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaTh2Pa] _chemical_formula_sum '[Na3 Th6 Pa3]' _cell_volume [383.2532] _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 3 0.0000 0.0000 0.0000 1 Th Th1 6 0.0000 0.0000 0.9073 1 Pa Pa2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002673045
BaSrF2
data_[Ba4Sr4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1647] _cell_length_b [7.1647] _cell_length_c [7.1647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaSrF2] _chemical_formula_sum '[Ba4 Sr4 F8]' _cell_volume [367.7810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004625071
Li2PuMg3O6
data_[Li4Pu2Mg6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3299] _cell_length_b [9.2672] _cell_length_c [5.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2PuMg3O6] _chemical_formula_sum '[Li4 Pu2 Mg6 O12]' _cell_volume [252.4947] _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 0.3345 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.1749 0.5000 1 Mg Mg3 2 0.0000 0.5000 0.5000 1 O O4 8 0.2447 0.3353 0.7328 1 O O5 4 0.2405 0.0000 0.7358 1 ]
OQMD
550820
MgVTc2
data_[Mg4V4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1299] _cell_length_b [6.1299] _cell_length_c [6.1299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgVTc2] _chemical_formula_sum '[Mg4 V4 Tc8]' _cell_volume [230.3387] _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 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Tc Tc2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003876384
LiIrW2
data_[Li3Ir3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7854] _cell_length_b [2.7854] _cell_length_c [27.9735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiIrW2] _chemical_formula_sum '[Li3 Ir3 W6]' _cell_volume [187.9504] _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 0.7545 1 Ir Ir1 3 0.0000 0.0000 0.5019 1 W W2 3 0.0000 0.0000 0.2447 1 W W3 3 0.0000 0.0000 0.9989 1 ]
ALEX_PBE
agm003008699
In(BiPd)2
data_[In2Bi4Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3491] _cell_length_b [7.3491] _cell_length_c [4.2370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [In(BiPd)2] _chemical_formula_sum '[In2 Bi4 Pd4]' _cell_volume [228.8371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.1615 0.6615 0.5000 1 Pd Pd2 4 0.1386 0.3614 0.0000 1 ]
ALEX_PBE
agm001335705
LiVTcSn
data_[Li4V4Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2502] _cell_length_b [6.2502] _cell_length_c [6.2502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiVTcSn] _chemical_formula_sum '[Li4 V4 Tc4 Sn4]' _cell_volume [244.1612] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004578081
Cs2Ac(AsSe3)2
data_[Cs4Ac2As4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2992] _cell_length_b [7.6940] _cell_length_c [9.2984] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1550] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ac(AsSe3)2] _chemical_formula_sum '[Cs4 Ac2 As4 Se12]' _cell_volume [830.9010] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2088 0.5000 0.6982 1 Ac Ac1 2 0.0000 0.5000 0.0000 1 As As2 4 0.0424 0.0000 0.6764 1 Se Se3 8 0.0497 0.2531 0.2946 1 Se Se4 4 0.2435 0.0000 0.8754 1 ]
OQMD
312462
Hf3As
data_[Hf12As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8340] _cell_length_b [6.8340] _cell_length_c [6.8340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf3As] _chemical_formula_sum '[Hf12 As4]' _cell_volume [319.1676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002459132
Rb3MnCr
data_[Rb3Mn1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7713] _cell_length_b [6.7713] _cell_length_c [6.7713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3MnCr] _chemical_formula_sum '[Rb3 Mn1 Cr1]' _cell_volume [310.4644] _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 3 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001210698
LaPmIr2
data_[La1Pm1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9493] _cell_length_b [4.9493] _cell_length_c [3.6744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaPmIr2] _chemical_formula_sum '[La1 Pm1 Ir2]' _cell_volume [90.0062] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003181605
KTlSb2
data_[K2Tl2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7327] _cell_length_b [4.3353] _cell_length_c [5.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTlSb2] _chemical_formula_sum '[K2 Tl2 Sb4]' _cell_volume [249.6400] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.2450 0.0000 0.1843 1 ]
QE_TB
JQE-388833
Cr2P
data_[Cr2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2990] _cell_length_b [3.3336] _cell_length_c [3.6884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cr2P] _chemical_formula_sum '[Cr2 P1]' _cell_volume [40.5641] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.2000 0.0000 1 P P1 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm003738314
TbGeO4
data_[Tb4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [10.8371] _cell_length_b [5.1985] _cell_length_c [5.3726] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbGeO4] _chemical_formula_sum '[Tb4 Ge4 O16]' _cell_volume [275.9042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2191 0.2500 1 Ge Ge1 4 0.2500 0.2500 0.0000 1 O O2 8 0.0911 0.4007 0.9493 1 O O3 8 0.1677 0.0435 0.6698 1 ]
ALEX_PBE
agm003450889
Er2AgSb4
data_[Er2Ag1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3815] _cell_length_b [4.3815] _cell_length_c [9.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2AgSb4] _chemical_formula_sum '[Er2 Ag1 Sb4]' _cell_volume [185.2549] _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 [ Er Er0 2 0.0000 0.5000 0.7507 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.1707 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 Sb Sb4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003810103
CrSb2Mo
data_[Cr4Sb8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6658] _cell_length_b [6.6658] _cell_length_c [6.6658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSb2Mo] _chemical_formula_sum '[Cr4 Sb8 Mo4]' _cell_volume [296.1874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005841870
Li(MgIn2)2
data_[Li2Mg4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0752] _cell_length_b [7.0752] _cell_length_c [6.8438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(MgIn2)2] _chemical_formula_sum '[Li2 Mg4 In8]' _cell_volume [342.5947] _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 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.0000 1 In In2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004837410
Ac4Hg2IrPd
data_[Ac4Hg2Ir1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5651] _cell_length_b [4.3589] _cell_length_c [8.6043] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4Hg2IrPd] _chemical_formula_sum '[Ac4 Hg2 Ir1 Pd1]' _cell_volume [271.2885] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2460 0.5000 0.2084 1 Ac Ac1 2 0.2731 0.0000 0.7949 1 Hg Hg2 1 0.0000 0.5000 0.5000 1 Hg Hg3 1 0.5000 0.0000 0.5000 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Ir Ir5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004958691
Ac2PrScSe6
data_[Ac4Pr2Sc2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1586] _cell_length_b [7.8798] _cell_length_c [12.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac2PrScSe6] _chemical_formula_sum '[Ac4 Pr2 Sc2 Se12]' _cell_volume [595.4540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2096 0.5971 0.2466 1 Pr Pr1 2 0.5000 0.0000 0.5000 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.1021 0.6965 0.9353 1 Se Se4 4 0.2469 0.1781 0.9367 1 Se Se5 4 0.3670 0.5387 0.7370 1 ]
ALEX_PBE
agm001467228
CrCd2AsAu
data_[Cr1Cd2As1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2731] _cell_length_b [5.2731] _cell_length_c [4.9391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCd2AsAu] _chemical_formula_sum '[Cr1 Cd2 As1 Au1]' _cell_volume [137.3331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004346894
K2AlIn
data_[K4Al2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6640] _cell_length_b [3.8569] _cell_length_c [6.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K2AlIn] _chemical_formula_sum '[K4 Al2 In2]' _cell_volume [292.9670] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2813 0.5000 0.2839 1 K K1 2 0.4737 0.5000 0.9716 1 Al Al2 2 0.0390 0.5000 0.5326 1 In In3 2 0.2060 0.0000 0.7119 1 ]
ALEX_PBE
agm003414107
Tm2Ga3Ru
data_[Tm4Ga6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6439] _cell_length_b [5.4215] _cell_length_c [9.7556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm2Ga3Ru] _chemical_formula_sum '[Tm4 Ga6 Ru2]' _cell_volume [245.6171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.3014 1 Ga Ga1 4 0.0000 0.5000 0.3729 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005933850
Pm12PrSm3
data_[Pm12Pr1Sm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1589] _cell_length_b [5.1589] _cell_length_c [20.6385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm12PrSm3] _chemical_formula_sum '[Pm12 Pr1 Sm3]' _cell_volume [549.2698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.1261 1 Pm Pm1 4 0.0000 0.5000 0.3754 1 Pm Pm2 2 0.5000 0.5000 0.2510 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 Pm Pm4 1 0.5000 0.5000 0.0000 1 Pm Pm5 1 0.5000 0.5000 0.5000 1 Sm Sm6 2 0.0000 0.0000 0.2507 1 Sm Sm7 1 0.0000 0.0000 0.5000 1 ]
OQMD
476357
RbGdLu2
data_[Rb4Gd4Lu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2944] _cell_length_b [8.2944] _cell_length_c [8.2944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbGdLu2] _chemical_formula_sum '[Rb4 Gd4 Lu8]' _cell_volume [570.6271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Lu Lu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004705962
Ac4Cu(WN4)3
data_[Ac8Cu2W6N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1189] _cell_length_b [8.1189] _cell_length_c [8.1189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac4Cu(WN4)3] _chemical_formula_sum '[Ac8 Cu2 W6 N24]' _cell_volume [535.1710] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.5000 1 N N3 12 0.0000 0.0000 0.2561 1 N N4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm001952244
LaGa2Ir
data_[La3Ga6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2744] _cell_length_b [4.2744] _cell_length_c [16.0861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaGa2Ir] _chemical_formula_sum '[La3 Ga6 Ir3]' _cell_volume [254.5262] _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 [ La La0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.2116 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
396891
LiTe2Pt
data_[Li4Te8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9709] _cell_length_b [6.9709] _cell_length_c [6.9709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTe2Pt] _chemical_formula_sum '[Li4 Te8 Pt4]' _cell_volume [338.7395] _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 Te Te1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002658467
Cd2HgSb
data_[Cd8Hg4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2284] _cell_length_b [7.2284] _cell_length_c [7.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cd2HgSb] _chemical_formula_sum '[Cd8 Hg4 Sb4]' _cell_volume [377.6803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-777816
SnN
data_[Sn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.9065] _cell_length_b [3.2190] _cell_length_c [5.7987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SnN] _chemical_formula_sum '[Sn2 N2]' _cell_volume [72.9184] _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 [ Sn Sn0 2 0.2500 0.0000 0.3217 1 N N1 2 0.2500 0.5000 0.1485 1 ]
ALEX_PBE
agm005684819
La5(PmTl)3
data_[La5Pm3Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [11.1574] _cell_length_b [11.1574] _cell_length_c [3.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La5(PmTl)3] _chemical_formula_sum '[La5 Pm3 Tl3]' _cell_volume [379.7718] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.6579 0.0000 1 La La1 2 0.3333 0.6667 0.0000 1 Pm Pm2 3 0.0000 0.1689 0.0000 1 Tl Tl3 3 0.0000 0.4107 0.5000 1 ]
OQMD
689100
Cs4SnO3
data_[Cs16Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3859] _cell_length_b [11.7378] _cell_length_c [12.0172] _cell_angle_alpha [65.9390] _cell_angle_beta [80.8155] _cell_angle_gamma [82.3067] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs4SnO3] _chemical_formula_sum '[Cs16 Sn4 O12]' _cell_volume [936.3625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1036 0.1884 0.1270 1 Cs Cs1 2 0.1283 0.6108 0.6671 1 Cs Cs2 2 0.1611 0.0810 0.5666 1 Cs Cs3 2 0.2596 0.5238 0.0451 1 Cs Cs4 2 0.2708 0.9650 0.9316 1 Cs Cs5 2 0.2792 0.4244 0.4507 1 Cs Cs6 2 0.3617 0.8780 0.3584 1 Cs Cs7 2 0.4715 0.3188 0.8269 1 Sn Sn8 2 0.0087 0.7513 0.2462 1 Sn Sn9 2 0.4928 0.2435 0.2548 1 O O10 2 0.0967 0.9307 0.1832 1 O O11 2 0.1118 0.6826 0.4139 1 O O12 2 0.2123 0.2529 0.3094 1 O O13 2 0.2676 0.2113 0.7010 1 O O14 2 0.4572 0.5730 0.7889 1 O O15 2 0.4817 0.2543 0.0796 1 ]
ALEX_PBE
agm001664410
Hg2HRhAu
data_[Hg2H1Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7818] _cell_length_b [4.7818] _cell_length_c [3.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hg2HRhAu] _chemical_formula_sum '[Hg2 H1 Rh1 Au1]' _cell_volume [78.6318] _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 [ Hg Hg0 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001135718
Gd2NiHg
data_[Gd2Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4951] _cell_length_b [3.4951] _cell_length_c [7.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2NiHg] _chemical_formula_sum '[Gd2 Ni1 Hg1]' _cell_volume [92.9058] _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 [ Gd Gd0 2 0.0000 0.0000 0.2166 1 Ni Ni1 1 0.5000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006084018
NpSc3N4
data_[Np2Sc6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5677] _cell_length_b [9.1671] _cell_length_c [3.2652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NpSc3N4] _chemical_formula_sum '[Np2 Sc6 N8]' _cell_volume [196.5856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.0000 1 Np Np1 2 0.0000 0.0000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 N N3 4 0.0000 0.2468 0.5000 1 N N4 4 0.2432 0.5000 0.0000 1 ]
ALEX_PBE
agm001911636
ZnGaMoRu
data_[Zn4Ga4Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1707] _cell_length_b [6.1707] _cell_length_c [6.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnGaMoRu] _chemical_formula_sum '[Zn4 Ga4 Mo4 Ru4]' _cell_volume [234.9687] _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 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005447838
Fe4PAu
data_[Fe16P4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8416] _cell_length_b [6.8416] _cell_length_c [6.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe4PAu] _chemical_formula_sum '[Fe16 P4 Au4]' _cell_volume [320.2364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 16 0.1256 0.3744 0.6256 1 P P1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1029776
Li2GeN2
data_[Li8Ge4N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6054] _cell_length_b [6.6841] _cell_length_c [5.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3373] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2GeN2] _chemical_formula_sum '[Li8 Ge4 N8]' _cell_volume [207.7424] _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 0.0540 0.6633 0.2266 1 Li Li1 4 0.3166 0.5972 0.9069 1 Ge Ge2 4 0.3499 0.1377 0.9255 1 N N3 4 0.2286 0.1488 0.6036 1 N N4 4 0.3031 0.6224 0.5495 1 ]
ALEX_PBE
agm005685375
Ac3Ge3Pd8
data_[Ac6Ge6Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4948] _cell_length_b [4.5054] _cell_length_c [9.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [122.6563] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Ge3Pd8] _chemical_formula_sum '[Ac6 Ge6 Pd16]' _cell_volume [575.5575] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2065 0.5000 0.6724 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1686 0.5000 0.9982 1 Ge Ge3 2 0.0000 0.0000 0.5000 1 Pd Pd4 4 0.0081 0.5000 0.6798 1 Pd Pd5 4 0.1119 0.0000 0.3919 1 Pd Pd6 4 0.1351 0.0000 0.8423 1 Pd Pd7 4 0.1449 0.5000 0.2502 1 ]
ALEX_PBE
agm003597854
BaCaAc
data_[Ba2Ca2Ac2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1244] _cell_length_b [4.1244] _cell_length_c [17.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaCaAc] _chemical_formula_sum '[Ba2 Ca2 Ac2]' _cell_volume [299.2043] _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 0.5000 0.9013 1 Ca Ca1 2 0.0000 0.5000 0.2723 1 Ac Ac2 2 0.0000 0.5000 0.5727 1 ]
ALEX_PBE
agm002109876
RbNa
data_[Rb4Na4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7104] _cell_length_b [4.8504] _cell_length_c [7.0847] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1706] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbNa] _chemical_formula_sum '[Rb4 Na4]' _cell_volume [488.6010] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1066 0.5000 0.8543 1 Na Na1 4 0.1577 0.0000 0.4051 1 ]
ALEX_PBE
agm005020737
LiPmCuSn2
data_[Li2Pm2Cu2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3565] _cell_length_b [4.3565] _cell_length_c [11.5462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiPmCuSn2] _chemical_formula_sum '[Li2 Pm2 Cu2 Sn4]' _cell_volume [219.1313] _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 2 0.0000 0.5000 0.2500 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.7500 1 Sn Sn3 4 0.0000 0.0000 0.3777 1 ]
ALEX_SCAN
agm001484251
CaAlAs2I
data_[Ca1Al1As2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4517] _cell_length_b [5.4517] _cell_length_c [5.2064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAlAs2I] _chemical_formula_sum '[Ca1 Al1 As2 I1]' _cell_volume [154.7387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001412431
AcTbLuTh
data_[Ac4Tb4Lu4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1826] _cell_length_b [8.1826] _cell_length_c [8.1826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTbLuTh] _chemical_formula_sum '[Ac4 Tb4 Lu4 Th4]' _cell_volume [547.8635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Ac Ac1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 Th Th3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003335609
Pm2Zn3Rh4
data_[Pm8Zn12Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.6385] _cell_length_b [15.5326] _cell_length_c [7.3104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Pm2Zn3Rh4] _chemical_formula_sum '[Pm8 Zn12 Rh16]' _cell_volume [640.2485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.1048 0.9108 1 Zn Zn1 8 0.2500 0.2344 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Rh Rh3 8 0.0000 0.1705 0.5155 1 Rh Rh4 8 0.2500 0.0683 0.2500 1 ]
ALEX_PBE
agm002617804
V3CuPb
data_[V3Cu1Pb1] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4668] _cell_length_b [4.4668] _cell_length_c [4.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [V3CuPb] _chemical_formula_sum '[V3 Cu1 Pb1]' _cell_volume [89.1219] _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 3 0.0000 0.5000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002706376
Sn2NF
data_[Sn8N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3857] _cell_length_b [6.3857] _cell_length_c [6.3857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sn2NF] _chemical_formula_sum '[Sn8 N4 F4]' _cell_volume [260.3932] _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 8 0.2500 0.2500 0.2500 1 N N1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004943294
Cs2RbTl6In
data_[Cs4Rb2Tl12In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.0229] _cell_length_b [9.1276] _cell_length_c [12.8256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cs2RbTl6In] _chemical_formula_sum '[Cs4 Rb2 Tl12 In2]' _cell_volume [1056.2854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2277 0.2272 0.5000 1 Tl Tl3 4 0.0000 0.0000 0.2726 1 In In4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005651760
Tb5(Er2Th)2
data_[Tb5Er4Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.7485] _cell_length_b [3.4848] _cell_length_c [11.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2009] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb5(Er2Th)2] _chemical_formula_sum '[Tb5 Er4 Th2]' _cell_volume [355.8239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1951 0.0000 0.1610 1 Tb Tb1 2 0.4285 0.0000 0.7104 1 Tb Tb2 1 0.5000 0.0000 0.0000 1 Er Er3 2 0.1605 0.5000 0.8922 1 Er Er4 2 0.3046 0.5000 0.4539 1 Th Th5 2 0.0363 0.0000 0.6347 1 ]
OQMD
1078359
PmRePO
data_[Pm2Re2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2708] _cell_length_b [4.2708] _cell_length_c [6.9063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmRePO] _chemical_formula_sum '[Pm2 Re2 P2 O2]' _cell_volume [125.9683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.5000 0.1148 1 P P2 2 0.0000 0.5000 0.7776 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1355881
RbCuRhSe3
data_[Rb4Cu4Rh4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8862] _cell_length_b [3.8044] _cell_length_c [15.0528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbCuRhSe3] _chemical_formula_sum '[Rb4 Cu4 Rh4 Se12]' _cell_volume [566.1583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2337 0.7500 0.4942 1 Cu Cu1 4 0.2437 0.7500 0.7844 1 Rh Rh2 4 0.0192 0.2500 0.7586 1 Se Se3 4 0.0301 0.2500 0.3491 1 Se Se4 4 0.0436 0.7500 0.8701 1 Se Se5 4 0.2259 0.7500 0.1878 1 ]
ALEX_PBE
agm004644332
Rb3Bi2SbTe6
data_[Rb6Bi4Sb2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9606] _cell_length_b [13.7888] _cell_length_c [9.0129] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Bi2SbTe6] _chemical_formula_sum '[Rb6 Bi4 Sb2 Te12]' _cell_volume [945.4516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1684 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Bi Bi2 4 0.0000 0.3336 0.0000 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2306 0.1638 0.2007 1 Te Te5 4 0.2397 0.5000 0.2013 1 ]
ALEX_PBE
agm005042405
PaGaCo3Ge
data_[Pa4Ga4Co12Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3786] _cell_length_b [11.2933] _cell_length_c [6.1272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaGaCo3Ge] _chemical_formula_sum '[Pa4 Ga4 Co12 Ge4]' _cell_volume [372.1770] _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 [ Pa Pa0 4 0.0000 0.1612 0.2500 1 Ga Ga1 4 0.0000 0.4187 0.2500 1 Co Co2 8 0.2297 0.0000 0.0000 1 Co Co3 4 0.0000 0.3451 0.7500 1 Ge Ge4 4 0.0000 0.1365 0.7500 1 ]
ALEX_PBE
agm001220961
HoTlRh2
data_[Ho1Tl1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4942] _cell_length_b [4.4942] _cell_length_c [3.6562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoTlRh2] _chemical_formula_sum '[Ho1 Tl1 Rh2]' _cell_volume [73.8477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004217762
YRePt2
data_[Y2Re2Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1513] _cell_length_b [4.1513] _cell_length_c [8.1679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YRePt2] _chemical_formula_sum '[Y2 Re2 Pt4]' _cell_volume [140.7607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005849803
InCu2S3
data_[In16Cu32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [7.7077] _cell_length_b [23.0554] _cell_length_c [10.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [InCu2S3] _chemical_formula_sum '[In16 Cu32 S48]' _cell_volume [1950.9136] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.0087 0.3283 0.0829 1 Cu Cu1 16 0.0047 0.1645 0.0810 1 Cu Cu2 8 0.0000 0.0000 0.0847 1 Cu Cu3 8 0.0000 0.0000 0.5887 1 S S4 16 0.0000 0.2413 0.9488 1 S S5 16 0.0136 0.0796 0.4592 1 S S6 16 0.0201 0.4180 0.4664 1 ]
ALEX_PBE
agm003913558
Te2RhCl
data_[Te4Rh2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2614] _cell_length_b [5.1390] _cell_length_c [11.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Te2RhCl] _chemical_formula_sum '[Te4 Rh2 Cl2]' _cell_volume [191.5552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0000 0.0000 0.1852 1 Rh Rh1 2 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1601519
Li4Al2IrAu
data_[Li4Al2Ir1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2973] _cell_length_b [4.2973] _cell_length_c [6.0955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4Al2IrAu] _chemical_formula_sum '[Li4 Al2 Ir1 Au1]' _cell_volume [112.5627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7472 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2740 1 Ir Ir4 1 0.0000 0.0000 0.5000 1 Au Au5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001926753
UPaGe2
data_[U3Pa3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1400] _cell_length_b [3.1400] _cell_length_c [29.7981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UPaGe2] _chemical_formula_sum '[U3 Pa3 Ge6]' _cell_volume [254.4398] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 3 -0.0000 -0.0000 0.5000 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2495 1 ]
QE_TB
JQE-651567
NbFe
data_[Nb2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.3170] _cell_length_b [4.0465] _cell_length_c [4.8040] _cell_angle_alpha [112.4129] _cell_angle_beta [109.6835] _cell_angle_gamma [89.9962] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NbFe] _chemical_formula_sum '[Nb2 Fe2]' _cell_volume [55.5139] _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 1 0.7314 0.9743 0.5026 1 Nb Nb1 1 0.9842 0.7166 0.9819 1 Fe Fe2 1 0.1879 0.4459 0.4556 1 Fe Fe3 1 0.4695 0.2334 0.9887 1 ]
ALEX_PBE
agm005760138
DyPu2Sb3
data_[Dy2Pu4Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4108] _cell_length_b [6.2326] _cell_length_c [13.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [DyPu2Sb3] _chemical_formula_sum '[Dy2 Pu4 Sb6]' _cell_volume [363.4982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.5000 1 Pu Pu1 4 0.0000 0.5000 0.1664 1 Sb Sb2 4 0.0000 0.0000 0.1668 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005120859
BaSr2As
data_[Ba3Sr6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5792] _cell_length_b [4.5792] _cell_length_c [32.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaSr2As] _chemical_formula_sum '[Ba3 Sr6 As3]' _cell_volume [596.6336] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4976 1 Sr Sr1 3 0.0000 0.0000 0.7159 1 Sr Sr2 3 0.0000 0.0000 0.9521 1 As As3 3 0.0000 0.0000 0.3343 1 ]
ALEX_PBE
agm002209488
ErBiAu
data_[Er2Bi2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.5966] _cell_length_b [4.5966] _cell_length_c [8.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ErBiAu] _chemical_formula_sum '[Er2 Bi2 Au2]' _cell_volume [163.9450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0274 1 Bi Bi1 2 0.3333 0.6667 0.8041 1 Au Au2 2 0.3333 0.6667 0.1686 1 ]
ALEX_PBE
agm005842710
Li2GaAg5
data_[Li4Ga2Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5888] _cell_length_b [11.1831] _cell_length_c [4.2702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Li2GaAg5] _chemical_formula_sum '[Li4 Ga2 Ag10]' _cell_volume [266.8894] _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 0.2087 0.1326 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0499 0.7437 0.0000 1 Ag Ag3 4 0.2134 0.3850 0.5000 1 Ag Ag4 2 0.0000 0.0000 0.0000 1 ]
MP
mp-2229
ZnO
data_[Zn4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3389] _cell_length_b [4.3389] _cell_length_c [4.3389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnO] _chemical_formula_sum '[Zn4 O4]' _cell_volume [81.6835] _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 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
OQMD
816952
MgMnSnAu
data_[Mg4Mn4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6847] _cell_length_b [6.6847] _cell_length_c [6.6847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgMnSnAu] _chemical_formula_sum '[Mg4 Mn4 Sn4 Au4]' _cell_volume [298.7110] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
OQMD
562071
PrTi2Cr
data_[Pr4Ti8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7801] _cell_length_b [6.7801] _cell_length_c [6.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrTi2Cr] _chemical_formula_sum '[Pr4 Ti8 Cr4]' _cell_volume [311.6760] _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 [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004102185
LaMn2Co
data_[La2Mn4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2037] _cell_length_b [4.6965] _cell_length_c [9.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaMn2Co] _chemical_formula_sum '[La2 Mn4 Co2]' _cell_volume [145.7606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.2880 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
OQMD
519200
TbHfNp2
data_[Tb4Hf4Np8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4067] _cell_length_b [7.4067] _cell_length_c [7.4067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbHfNp2] _chemical_formula_sum '[Tb4 Hf4 Np8]' _cell_volume [406.3263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Np Np2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002147053
HfTlCuTe3
data_[Hf2Tl2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4266] _cell_length_b [4.0163] _cell_length_c [10.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HfTlCuTe3] _chemical_formula_sum '[Hf2 Tl2 Cu2 Te6]' _cell_volume [333.3099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.2096 0.7500 0.6763 1 Tl Tl1 2 0.2082 0.2500 0.1982 1 Cu Cu2 2 0.4161 0.2500 0.8956 1 Te Te3 2 0.0579 0.7500 0.3772 1 Te Te4 2 0.2516 0.7500 0.9486 1 Te Te5 2 0.4394 0.2500 0.6587 1 ]
ALEX_PBE
agm005522393
PtW3
data_[Pt4W12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6737] _cell_length_b [5.6737] _cell_length_c [9.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PtW3] _chemical_formula_sum '[Pt4 W12]' _cell_volume [254.8477] _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 [ Pt Pt0 2 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.3333 0.6667 0.7500 1 W W2 6 0.0000 0.5000 0.0000 1 W W3 6 0.1731 0.3461 0.2500 1 ]
QE_TB
JQE-390650
VCrS2
data_[V3Cr3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1057] _cell_length_b [3.1057] _cell_length_c [18.4828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [VCrS2] _chemical_formula_sum '[V3 Cr3 S6]' _cell_volume [154.3909] _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 [ V V0 3 0.0000 0.0000 0.9933 1 Cr Cr1 3 0.0000 0.0000 0.1430 1 S S2 3 0.0000 0.0000 0.7339 1 S S3 3 0.0000 0.0000 0.8798 1 ]
OQMD
1411141
NaP(OF)2
data_[Na4P4O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7854] _cell_length_b [7.2739] _cell_length_c [7.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaP(OF)2] _chemical_formula_sum '[Na4 P4 O8 F8]' _cell_volume [298.1914] _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 P P1 4 0.0000 0.3859 0.7500 1 O O2 8 0.0000 0.2953 0.5637 1 F F3 8 0.2120 0.4719 0.2500 1 ]