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alldb_clean

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8.78k
ALEX_PBE
agm005588106
ZrCuAu
data_[Zr8Cu8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [4.9197] _cell_length_b [10.4049] _cell_length_c [8.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [ZrCuAu] _chemical_formula_sum '[Zr8 Cu8 Au8]' _cell_volume [431.3793] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.0000 0.6338 1 Cu Cu1 8 0.0000 0.0000 0.3026 1 Au Au2 8 0.0000 0.0000 0.9702 1 ]
ALEX_PBE
agm001437201
Ti2CrHgI
data_[Ti2Cr1Hg1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6538] _cell_length_b [4.6538] _cell_length_c [5.2025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2CrHgI] _chemical_formula_sum '[Ti2 Cr1 Hg1 I1]' _cell_volume [112.6783] _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 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005046418
SrTlSbPd3
data_[Sr4Tl4Sb4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8212] _cell_length_b [17.6830] _cell_length_c [5.9911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrTlSbPd3] _chemical_formula_sum '[Sr4 Tl4 Sb4 Pd12]' _cell_volume [616.7029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2062 0.7500 1 Tl Tl1 4 0.0000 0.1079 0.2500 1 Sb Sb2 4 0.0000 0.4086 0.2500 1 Pd Pd3 8 0.2455 0.0000 0.0000 1 Pd Pd4 4 0.0000 0.2610 0.2500 1 ]
ALEX_PBE
agm005522554
Ag5W3
data_[Ag10W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.2092] _cell_length_b [8.2092] _cell_length_c [4.9479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ag5W3] _chemical_formula_sum '[Ag10 W6]' _cell_volume [288.7724] _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 [ Ag Ag0 6 0.0000 0.2099 0.2500 1 Ag Ag1 4 0.3333 0.6667 0.0000 1 W W2 6 0.0000 0.4250 0.7500 1 ]
ALEX_PBE
agm001484425
HfPbAu2Cl
data_[Hf1Pb1Au2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3513] _cell_length_b [5.3513] _cell_length_c [4.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfPbAu2Cl] _chemical_formula_sum '[Hf1 Pb1 Au2 Cl1]' _cell_volume [137.5325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005892922
In(SnTe)3
data_[In2Sn6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2499] _cell_length_b [6.3310] _cell_length_c [9.6013] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [In(SnTe)3] _chemical_formula_sum '[In2 Sn6 Te6]' _cell_volume [501.2878] _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 0.2009 0.7500 0.8687 1 Sn Sn1 2 0.1143 0.2500 0.3500 1 Sn Sn2 2 0.3645 0.7500 0.5765 1 Sn Sn3 2 0.3816 0.7500 0.1502 1 Te Te4 2 0.1029 0.7500 0.3526 1 Te Te5 2 0.3484 0.2500 0.6114 1 Te Te6 2 0.3797 0.2500 0.1274 1 ]
ALEX_PBE
agm005717126
Pm6Y16Ho7
data_[Pm24Y64Ho28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.8549] _cell_length_b [15.8549] _cell_length_c [15.8549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm6Y16Ho7] _chemical_formula_sum '[Pm24 Y64 Ho28]' _cell_volume [3985.5610] _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 24 0.0000 0.0000 0.2183 1 Y Y1 32 0.1221 0.1221 0.3779 1 Y Y2 32 0.1539 0.3461 0.3461 1 Ho Ho3 24 0.0000 0.2500 0.2500 1 Ho Ho4 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002139545
Nb3SnC2
data_[Nb6Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1782] _cell_length_b [3.1782] _cell_length_c [19.3363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nb3SnC2] _chemical_formula_sum '[Nb6 Sn2 C4]' _cell_volume [169.1514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.3333 0.6667 0.1284 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.9321 1 ]
ALEX_PBE
agm003557294
AgBi3Te4
data_[Ag2Bi6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.1258] _cell_length_b [8.8658] _cell_length_c [6.3465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [AgBi3Te4] _chemical_formula_sum '[Ag2 Bi6 Te8]' _cell_volume [569.7446] _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 [ Ag Ag0 2 0.0000 0.4377 0.6000 1 Bi Bi1 4 0.1815 0.1523 0.0774 1 Bi Bi2 2 0.0000 0.8137 0.0698 1 Te Te3 4 0.1889 0.1902 0.5479 1 Te Te4 2 0.0000 0.4245 0.0536 1 Te Te5 2 0.0000 0.7466 0.5415 1 ]
ALEX_PBE
agm005878779
Y12Ho3Sc
data_[Y12Ho3Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0158] _cell_length_b [5.0158] _cell_length_c [20.0343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y12Ho3Sc] _chemical_formula_sum '[Y12 Ho3 Sc1]' _cell_volume [504.0217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1216 1 Y Y1 4 0.0000 0.5000 0.3738 1 Y Y2 2 0.5000 0.5000 0.2475 1 Y Y3 1 0.5000 0.5000 0.0000 1 Y Y4 1 0.5000 0.5000 0.5000 1 Ho Ho5 2 0.0000 0.0000 0.2482 1 Ho Ho6 1 0.0000 0.0000 0.5000 1 Sc Sc7 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001676258
CaAs2RhSe
data_[Ca1As2Rh1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6378] _cell_length_b [4.6378] _cell_length_c [5.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAs2RhSe] _chemical_formula_sum '[Ca1 As2 Rh1 Se1]' _cell_volume [115.6349] _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 As As1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004028665
Y2TaBe
data_[Y2Ta1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2791] _cell_length_b [3.2791] _cell_length_c [7.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2TaBe] _chemical_formula_sum '[Y2 Ta1 Be1]' _cell_volume [85.5268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9459 1 Y Y1 1 0.5000 0.5000 0.3187 1 Ta Ta2 1 0.5000 0.5000 0.6870 1 Be Be3 1 0.0000 0.0000 0.5484 1 ]
OQMD
487400
PmThNb2
data_[Pm4Th4Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3057] _cell_length_b [7.3057] _cell_length_c [7.3057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmThNb2] _chemical_formula_sum '[Pm4 Th4 Nb8]' _cell_volume [389.9248] _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 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Nb Nb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002173121
NbCrO4
data_[Nb2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [4.5666] _cell_length_b [5.5677] _cell_length_c [5.0018] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NbCrO4] _chemical_formula_sum '[Nb2 Cr2 O8]' _cell_volume [127.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.1787 0.2500 1 Cr Cr1 2 0.5000 0.3519 0.7500 1 O O2 4 0.2313 0.1158 0.5856 1 O O3 4 0.2745 0.3876 0.0746 1 ]
ALEX_PBE
agm001183393
RbAcSn4
data_[Rb4Ac4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1334] _cell_length_b [9.1334] _cell_length_c [9.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbAcSn4] _chemical_formula_sum '[Rb4 Ac4 Sn16]' _cell_volume [761.8976] _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 Ac Ac1 4 0.2500 0.2500 0.2500 1 Sn Sn2 16 0.1238 0.1238 0.6238 1 ]
MP
mp-781503
VOF2
data_[V6O6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1561] _cell_length_b [5.3549] _cell_length_c [11.8023] _cell_angle_alpha [100.3745] _cell_angle_beta [102.3629] _cell_angle_gamma [91.6767] _symmetry_Int_Tables_number [2] _chemical_formula_structural [VOF2] _chemical_formula_sum '[V6 O6 F12]' _cell_volume [312.3233] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.1418 0.1993 0.3302 1 V V1 2 0.3659 0.3026 0.6611 1 V V2 1 0.0000 0.0000 0.0000 1 V V3 1 0.5000 0.5000 0.0000 1 O O4 2 0.0441 0.5579 0.6882 1 O O5 2 0.2156 0.2627 0.9783 1 O O6 2 0.3942 0.8861 0.3626 1 F F7 2 0.1423 0.0688 0.7122 1 F F8 2 0.1457 0.2232 0.4993 1 F F9 2 0.1915 0.0761 0.1685 1 F F10 2 0.2587 0.7608 0.9581 1 F F11 2 0.4871 0.5786 0.1684 1 F F12 2 0.4933 0.3851 0.3749 1 ]
ALEX_SCAN
agm004206095
TaFeTe2
data_[Ta1Fe1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4372] _cell_length_b [3.4372] _cell_length_c [7.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaFeTe2] _chemical_formula_sum '[Ta1 Fe1 Te2]' _cell_volume [85.6501] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.7097 1 Fe Fe1 1 0.0000 0.0000 0.5371 1 Te Te2 1 0.0000 0.0000 0.9127 1 Te Te3 1 0.5000 0.5000 0.3405 1 ]
MP
mp-2668
Mn3As
data_[Mn12As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6768] _cell_length_b [15.4286] _cell_length_c [3.6475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Mn3As] _chemical_formula_sum '[Mn12 As4]' _cell_volume [206.9202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0522 0.2500 1 Mn Mn1 4 0.0000 0.3197 0.7500 1 Mn Mn2 4 0.0000 0.4503 0.2500 1 As As3 4 0.0000 0.1582 0.7500 1 ]
ALEX_PBE
agm003518445
Y(H4Rh)2
data_[Y2H16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5340] _cell_length_b [9.6200] _cell_length_c [3.6712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y(H4Rh)2] _chemical_formula_sum '[Y2 H16 Rh4]' _cell_volume [195.4469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.5000 1 H H1 8 0.2400 0.8681 0.0000 1 H H2 4 0.0000 0.0000 0.3953 1 H H3 4 0.0000 0.2644 0.5000 1 Rh Rh4 4 0.0000 0.2705 0.0000 1 ]
ALEX_PBE
agm001554512
VGeN2Cl
data_[V1Ge1N2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7038] _cell_length_b [3.7038] _cell_length_c [5.5974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VGeN2Cl] _chemical_formula_sum '[V1 Ge1 N2 Cl1]' _cell_volume [76.7881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002246975
TmZnPt4
data_[Tm4Zn4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5330] _cell_length_b [7.5330] _cell_length_c [7.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZnPt4] _chemical_formula_sum '[Tm4 Zn4 Pt16]' _cell_volume [427.4752] _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 [ Tm Tm0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Pt Pt2 16 0.1256 0.1256 0.1256 1 ]
JARVIS-DFT
JVASP-129874
Ca3P
data_[Ca3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7089] _cell_length_b [4.7089] _cell_length_c [4.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3P] _chemical_formula_sum '[Ca3 P1]' _cell_volume [104.4145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002956659
Hf2Ti2Al
data_[Hf4Ti4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0205] _cell_length_b [7.0205] _cell_length_c [3.9077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2Ti2Al] _chemical_formula_sum '[Hf4 Ti4 Al2]' _cell_volume [192.6020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1636 0.6636 0.5000 1 Ti Ti1 4 0.1360 0.3640 0.0000 1 Al Al2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004589738
K2PmP2O7
data_[K6Pm3P6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6903] _cell_length_b [5.6903] _cell_length_c [21.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2PmP2O7] _chemical_formula_sum '[K6 Pm3 P6 O21]' _cell_volume [608.7312] _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 0.2809 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.0747 1 O O3 18 0.0314 0.5157 0.7585 1 O O4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005598519
Tb2PrSi6
data_[Tb2Pr1Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.1397] _cell_length_b [7.1397] _cell_length_c [4.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Tb2PrSi6] _chemical_formula_sum '[Tb2 Pr1 Si6]' _cell_volume [178.5615] _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 0.3333 0.6667 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Si Si2 6 0.0000 0.3363 0.5000 1 ]
ALEX_PBE
agm004831124
PrHo2ThS4
data_[Pr1Ho2Th1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8348] _cell_length_b [3.9283] _cell_length_c [7.0108] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8820] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrHo2ThS4] _chemical_formula_sum '[Pr1 Ho2 Th1 S4]' _cell_volume [178.1020] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.0000 0.5000 1 Th Th3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2414 0.0000 0.7308 1 S S5 2 0.2541 0.5000 0.2679 1 ]
ALEX_PBE
agm004302984
CoAg3
data_[Co2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4431] _cell_length_b [2.7761] _cell_length_c [5.0413] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoAg3] _chemical_formula_sum '[Co2 Ag6]' _cell_volume [130.1355] _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 0.5000 0.0000 1 Ag Ag1 4 0.2430 0.0000 0.2407 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 ]
OQMD
821400
TaGaReNi
data_[Ta4Ga4Re4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2035] _cell_length_b [6.2035] _cell_length_c [6.2035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaGaReNi] _chemical_formula_sum '[Ta4 Ga4 Re4 Ni4]' _cell_volume [238.7365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004219735
Cd2SbRh
data_[Cd4Sb2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3306] _cell_length_b [4.3306] _cell_length_c [8.5173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cd2SbRh] _chemical_formula_sum '[Cd4 Sb2 Rh2]' _cell_volume [159.7373] _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 2 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
MP
mp-1214540
Ba5Yb2ZrAl2O13
data_[Ba10Yb4Zr2Al4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0179] _cell_length_b [6.0179] _cell_length_c [25.4576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba5Yb2ZrAl2O13] _chemical_formula_sum '[Ba10 Yb4 Zr2 Al4 O26]' _cell_volume [798.4387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1370 1 Ba Ba1 4 0.3333 0.6667 0.5419 1 Ba Ba2 2 0.3333 0.6667 0.2500 1 Yb Yb3 4 0.3333 0.6667 0.1062 1 Zr Zr4 2 0.0000 0.0000 0.0000 1 Al Al5 4 0.3333 0.6667 0.6819 1 O O6 12 0.0117 0.5058 0.6602 1 O O7 12 0.1622 0.3244 0.0495 1 O O8 2 0.3333 0.6667 0.7500 1 ]
OQMD
1022954
RbCaHfAu
data_[Rb4Ca4Hf4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3998] _cell_length_b [7.3998] _cell_length_c [7.3998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbCaHfAu] _chemical_formula_sum '[Rb4 Ca4 Hf4 Au4]' _cell_volume [405.1849] _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 Ca Ca1 4 0.2500 0.2500 0.7500 1 Hf Hf2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005187814
TmMgInHg
data_[Tm1Mg1In1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1110] _cell_length_b [4.7630] _cell_length_c [4.8112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TmMgInHg] _chemical_formula_sum '[Tm1 Mg1 In1 Hg1]' _cell_volume [94.2067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.0000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Hg Hg3 1 0.0000 0.5000 0.5000 1 ]
OQMD
1536487
Cs2YbRe2
data_[Cs2Yb1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5800] _cell_length_b [3.5800] _cell_length_c [14.1777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2YbRe2] _chemical_formula_sum '[Cs2 Yb1 Re2]' _cell_volume [181.7060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.5000 0.2747 1 Yb Yb1 1 0.0000 0.0000 0.0000 1 Re Re2 2 0.0000 0.5000 0.5000 1 ]
MP
mp-1184943
KBi3
data_[K1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0724] _cell_length_b [5.0724] _cell_length_c [5.0724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KBi3] _chemical_formula_sum '[K1 Bi3]' _cell_volume [130.5054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Bi Bi1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003746256
Zr4SbP
data_[Zr16Sb4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.9122] _cell_length_b [12.3516] _cell_length_c [5.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zr4SbP] _chemical_formula_sum '[Zr16 Sb4 P4]' _cell_volume [501.3118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.1006 0.1811 0.5639 1 Zr Zr1 8 0.2132 0.4159 0.8558 1 Sb Sb2 4 0.0000 0.3805 0.2500 1 P P3 4 0.0000 0.0064 0.2500 1 ]
OQMD
705687
ScAlVNi
data_[Sc4Al4V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2360] _cell_length_b [6.2360] _cell_length_c [6.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScAlVNi] _chemical_formula_sum '[Sc4 Al4 V4 Ni4]' _cell_volume [242.5004] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 V V2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002140453
RbZr2C
data_[Rb2Zr4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4171] _cell_length_b [3.4171] _cell_length_c [19.6280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RbZr2C] _chemical_formula_sum '[Rb2 Zr4 C2]' _cell_volume [198.4852] _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 2 0.3333 0.6667 0.2500 1 Zr Zr1 4 0.3333 0.6667 0.5622 1 C C2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001622880
CsNaLiHg2
data_[Cs1Na1Li1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5153] _cell_length_b [5.5153] _cell_length_c [5.7466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsNaLiHg2] _chemical_formula_sum '[Cs1 Na1 Li1 Hg2]' _cell_volume [174.8038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002003933
Pr2GaW
data_[Pr6Ga3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1732] _cell_length_b [3.1732] _cell_length_c [33.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2GaW] _chemical_formula_sum '[Pr6 Ga3 W3]' _cell_volume [293.4559] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.0872 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 W W2 3 0.0000 0.0000 0.0000 1 ]
MP
mp-1186163
Np3As
data_[Np6As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2717] _cell_length_b [4.2717] _cell_length_c [8.3740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Np3As] _chemical_formula_sum '[Np6 As2]' _cell_volume [152.8055] _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 [ Np Np0 4 0.0000 0.5000 0.2500 1 Np Np1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001499271
CoHgPt2O
data_[Co1Hg1Pt2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 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 [4.5889] _cell_length_b [4.5889] _cell_length_c [3.7064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoHgPt2O] _chemical_formula_sum '[Co1 Hg1 Pt2 O1]' _cell_volume [78.0477] _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 [ Co Co0 1 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001475596
Ba2YNiS
data_[Ba2Y1Ni1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0490] _cell_length_b [6.0490] _cell_length_c [5.1477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2YNiS] _chemical_formula_sum '[Ba2 Y1 Ni1 S1]' _cell_volume [188.3576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003491460
Mg(NbRh3)2
data_[Mg2Nb4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2624] _cell_length_b [5.9699] _cell_length_c [12.5006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg(NbRh3)2] _chemical_formula_sum '[Mg2 Nb4 Rh12]' _cell_volume [318.0899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.3386 1 Rh Rh2 8 0.0000 0.2510 0.8310 1 Rh Rh3 4 0.0000 0.2557 0.5000 1 ]
ALEX_PBE
agm003155848
LiPuSc
data_[Li2Pu2Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1076] _cell_length_b [3.1076] _cell_length_c [14.6434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiPuSc] _chemical_formula_sum '[Li2 Pu2 Sc2]' _cell_volume [141.4144] _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 0.9979 1 Pu Pu1 2 0.0000 0.0000 0.6674 1 Sc Sc2 2 0.0000 0.0000 0.3347 1 ]
ALEX_PBE
agm002802063
CsBeRh2
data_[Cs4Be4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0457] _cell_length_b [5.0457] _cell_length_c [15.4231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsBeRh2] _chemical_formula_sum '[Cs4 Be4 Rh8]' _cell_volume [392.6573] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.0165 0.7500 0.6250 1 ]
OQMD
859849
LuCoRe
data_[Lu4Co4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0023] _cell_length_b [6.0023] _cell_length_c [6.0023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCoRe] _chemical_formula_sum '[Lu4 Co4 Re4]' _cell_volume [216.2507] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003361825
Y5(HoGe2)2
data_[Y10Ho4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.5507] _cell_length_b [4.4508] _cell_length_c [6.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5(HoGe2)2] _chemical_formula_sum '[Y10 Ho4 Ge8]' _cell_volume [590.5882] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0814 0.5000 0.0100 1 Y Y1 4 0.1235 0.0000 0.5058 1 Y Y2 2 0.0000 0.5000 0.5000 1 Ho Ho3 4 0.2301 0.5000 0.7744 1 Ge Ge4 4 0.0012 0.0000 0.2071 1 Ge Ge5 4 0.1916 0.5000 0.3005 1 ]
ALEX_PBE
agm002777218
RuSO2
data_[Ru3S3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7390] _cell_length_b [2.7390] _cell_length_c [21.4124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RuSO2] _chemical_formula_sum '[Ru3 S3 O6]' _cell_volume [139.1192] _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 [ Ru Ru0 3 0.0000 0.0000 0.0000 1 S S1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.0850 1 ]
ALEX_PBE
agm001400058
DyTmMgTc
data_[Dy4Tm4Mg4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0706] _cell_length_b [7.0706] _cell_length_c [7.0706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyTmMgTc] _chemical_formula_sum '[Dy4 Tm4 Mg4 Tc4]' _cell_volume [353.4791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006030424
Mn2ReF8
data_[Mn2Re1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.6418] _cell_length_b [6.6418] _cell_length_c [4.1544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mn2ReF8] _chemical_formula_sum '[Mn2 Re1 F8]' _cell_volume [158.7104] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.7464 1 Re Re1 1 0.0000 0.0000 0.5000 1 F F2 6 0.1486 0.2973 0.7429 1 F F3 2 0.3333 0.6667 0.2444 1 ]
ALEX_PBE
agm003654336
NdSm5Te4
data_[Nd2Sm10Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6788] _cell_length_b [4.3167] _cell_length_c [8.6484] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdSm5Te4] _chemical_formula_sum '[Nd2 Sm10 Te8]' _cell_volume [679.9792] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.0000 1 Sm Sm1 4 0.1620 0.0000 0.8051 1 Sm Sm2 4 0.1864 0.0000 0.3536 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0122 0.0000 0.2598 1 Te Te5 4 0.1698 0.5000 0.0756 1 ]
ALEX_PBE
agm004933707
Ac2AlGa6Ge
data_[Ac4Al2Ga12Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.2558] _cell_length_b [8.9893] _cell_length_c [7.2207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ac2AlGa6Ge] _chemical_formula_sum '[Ac4 Al2 Ga12 Ge2]' _cell_volume [470.9649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2494 0.7498 1 Al Al1 2 0.0000 0.5000 0.4125 1 Ga Ga2 4 0.0000 0.2423 0.2620 1 Ga Ga3 4 0.1770 0.5000 0.0758 1 Ga Ga4 4 0.1823 0.0000 0.4317 1 Ge Ge5 2 0.0000 0.0000 0.0721 1 ]
ALEX_PBE
agm005156452
La2TmGaSe5
data_[La8Tm4Ga4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1825] _cell_length_b [17.4042] _cell_length_c [12.9293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2TmGaSe5] _chemical_formula_sum '[La8 Tm4 Ga4 Se20]' _cell_volume [941.1572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3679 0.8022 1 La La1 4 0.0000 0.3892 0.1842 1 Tm Tm2 4 0.0000 0.2956 0.5090 1 Ga Ga3 4 0.0000 0.0403 0.9620 1 Se Se4 4 0.0000 0.0043 0.2687 1 Se Se5 4 0.0000 0.1350 0.4975 1 Se Se6 4 0.0000 0.1906 0.8568 1 Se Se7 4 0.0000 0.2149 0.1601 1 Se Se8 4 0.0000 0.4501 0.5834 1 ]
ALEX_PBE
agm004927014
Ce2AlSiRh6
data_[Ce8Al4Si4Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0295] _cell_length_b [9.0295] _cell_length_c [9.0295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ce2AlSiRh6] _chemical_formula_sum '[Ce8 Al4 Si4 Rh24]' _cell_volume [736.1822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 Rh Rh3 24 0.0000 0.0000 0.2537 1 ]
ALEX_SCAN
agm002337013
Pa6Ga2Fe
data_[Pa6Ga2Fe1] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1329] _cell_length_b [8.1329] _cell_length_c [3.2594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pa6Ga2Fe] _chemical_formula_sum '[Pa6 Ga2 Fe1]' _cell_volume [186.7092] _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 [ Pa Pa0 3 0.0000 0.2554 0.5000 1 Pa Pa1 3 0.0000 0.5938 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005733136
NdSm5Dy
data_[Nd4Sm20Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.9533] _cell_length_b [6.8866] _cell_length_c [12.3521] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdSm5Dy] _chemical_formula_sum '[Nd4 Sm20 Dy4]' _cell_volume [951.4491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.0000 1 Sm Sm1 8 0.0775 0.2336 0.5007 1 Sm Sm2 8 0.2190 0.1355 0.2494 1 Sm Sm3 4 0.0000 0.0802 0.7500 1 Dy Dy4 4 0.0000 0.4748 0.2500 1 ]
ALEX_PBE
agm003789242
ReAs2Os
data_[Re2As4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0375] _cell_length_b [4.0375] _cell_length_c [7.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ReAs2Os] _chemical_formula_sum '[Re2 As4 Os2]' _cell_volume [123.7998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.7500 1 As As1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003199552
KCd4Pb
data_[K4Cd16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4808] _cell_length_b [8.4808] _cell_length_c [8.4808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCd4Pb] _chemical_formula_sum '[K4 Cd16 Pb4]' _cell_volume [609.9784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Cd Cd1 16 0.1250 0.1250 0.3750 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001442125
CsK2TiIr
data_[Cs1K2Ti1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9773] _cell_length_b [5.9773] _cell_length_c [5.2221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsK2TiIr] _chemical_formula_sum '[Cs1 K2 Ti1 Ir1]' _cell_volume [186.5796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 K K1 2 0.0000 0.5000 0.0000 1 Ti Ti2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005417735
Cd2FeCo2
data_[Cd4Fe2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7684] _cell_length_b [3.7684] _cell_length_c [12.1906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd2FeCo2] _chemical_formula_sum '[Cd4 Fe2 Co4]' _cell_volume [173.1146] _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 0.0000 0.5000 0.2500 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.4138 1 ]
ALEX_PBE
agm003897500
AlOs2Se
data_[Al3Os6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9064] _cell_length_b [2.9064] _cell_length_c [24.5045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlOs2Se] _chemical_formula_sum '[Al3 Os6 Se3]' _cell_volume [179.2650] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.5000 1 Os Os1 6 0.0000 0.0000 0.2502 1 Se Se2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004742066
Tb2Sm2DyHo
data_[Tb4Sm4Dy2Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.5936] _cell_length_b [17.8377] _cell_length_c [3.3783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Tb2Sm2DyHo] _chemical_formula_sum '[Tb4 Sm4 Dy2 Ho2]' _cell_volume [397.3304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2295 0.6469 0.5000 1 Sm Sm1 4 0.2328 0.8166 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.0000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002730705
KMo2S
data_[K4Mo8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2280] _cell_length_b [6.2280] _cell_length_c [6.2280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KMo2S] _chemical_formula_sum '[K4 Mo8 S4]' _cell_volume [241.5686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002935333
Na(SrZn)2
data_[Na2Sr4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2275] _cell_length_b [6.2275] _cell_length_c [8.8049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(SrZn)2] _chemical_formula_sum '[Na2 Sr4 Zn4]' _cell_volume [341.4713] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.3628 1 ]
ALEX_PBE
agm005867337
PmEr2Sc7
data_[Pm2Er4Sc14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.2320] _cell_length_b [10.3987] _cell_length_c [10.9245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PmEr2Sc7] _chemical_formula_sum '[Pm2 Er4 Sc14]' _cell_volume [594.3608] _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 0.0000 1 Er Er1 4 0.0000 0.5000 0.3320 1 Sc Sc2 8 0.0000 0.2557 0.1514 1 Sc Sc3 4 0.0000 0.0000 0.3361 1 Sc Sc4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002937297
Ni2Sn2I
data_[Ni4Sn4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3686] _cell_length_b [4.3686] _cell_length_c [11.4399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ni2Sn2I] _chemical_formula_sum '[Ni4 Sn4 I2]' _cell_volume [218.3236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.3844 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005770403
Y12Ho2Sc
data_[Y24Ho4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.4260] _cell_length_b [6.4260] _cell_length_c [24.7365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Y12Ho2Sc] _chemical_formula_sum '[Y24 Ho4 Sc2]' _cell_volume [1021.4615] _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 8 0.1687 0.3313 0.4378 1 Y Y1 8 0.1859 0.3141 0.1096 1 Y Y2 4 0.0000 0.0000 0.2114 1 Y Y3 4 0.0000 0.0000 0.3365 1 Ho Ho4 4 0.0000 0.5000 0.2712 1 Sc Sc5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004765356
K2AlVO4
data_[K16Al8V8O32] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.1932] _cell_length_b [12.0626] _cell_length_c [19.7212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2AlVO4] _chemical_formula_sum '[K16 Al8 V8 O32]' _cell_volume [1235.4126] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0000 0.0000 0.1801 1 Al Al1 8 0.0000 0.0000 0.5000 1 V V2 8 0.0000 0.0000 0.0000 1 O O3 32 0.0171 0.1641 0.7076 1 ]
ALEX_PBE
agm005054600
SrVPbS4
data_[Sr2V2Pb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8009] _cell_length_b [6.6854] _cell_length_c [8.2359] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrVPbS4] _chemical_formula_sum '[Sr2 V2 Pb2 S8]' _cell_volume [357.6025] _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 0.2798 0.7500 0.9546 1 V V1 2 0.2652 0.2500 0.1972 1 Pb Pb2 2 0.2544 0.7500 0.4489 1 S S3 4 0.4958 0.0025 0.2656 1 S S4 2 0.0718 0.2500 0.3667 1 S S5 2 0.1069 0.2500 0.9252 1 ]
ALEX_PBE
agm004849378
La2DyThBi4
data_[La2Dy1Th1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9798] _cell_length_b [4.6230] _cell_length_c [8.0225] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2DyThBi4] _chemical_formula_sum '[La2 Dy1 Th1 Bi4]' _cell_volume [279.0727] _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 0.5000 0.5000 1 La La1 1 0.5000 0.0000 0.5000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.5000 0.5000 0.0000 1 Bi Bi4 2 0.2432 0.5000 0.2393 1 Bi Bi5 2 0.2490 0.0000 0.7579 1 ]
ALEX_PBE
agm001624158
SrTl2HgIr
data_[Sr1Tl2Hg1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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/mmm] _cell_length_a [5.2938] _cell_length_b [5.2938] _cell_length_c [5.8348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTl2HgIr] _chemical_formula_sum '[Sr1 Tl2 Hg1 Ir1]' _cell_volume [163.5184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006096044
Ho(CuAu)6
data_[Ho2Cu12Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1662] _cell_length_b [8.9755] _cell_length_c [9.0085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho(CuAu)6] _chemical_formula_sum '[Ho2 Cu12 Au12]' _cell_volume [417.7127] _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 2 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.5000 0.2617 1 Au Au3 4 0.0000 0.0000 0.3348 1 Au Au4 4 0.0000 0.3176 0.5000 1 Au Au5 4 0.0000 0.3404 0.0000 1 ]
ALEX_PBE
agm001469164
CrIn2CuBr
data_[Cr1In2Cu1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0375] _cell_length_b [5.0375] _cell_length_c [5.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrIn2CuBr] _chemical_formula_sum '[Cr1 In2 Cu1 Br1]' _cell_volume [137.0611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004013241
TlSi2Ag
data_[Tl1Si2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0201] _cell_length_b [4.0201] _cell_length_c [4.9897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlSi2Ag] _chemical_formula_sum '[Tl1 Si2 Ag1]' _cell_volume [80.6389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003403846
Ni(TeI)2
data_[Ni4Te8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0173] _cell_length_b [10.9424] _cell_length_c [8.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni(TeI)2] _chemical_formula_sum '[Ni4 Te8 I8]' _cell_volume [774.4962] _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 [ Ni Ni0 4 0.0000 0.1524 0.0000 1 Te Te1 4 0.0840 0.0000 0.2432 1 Te Te2 4 0.2323 0.0000 0.9836 1 I I3 8 0.0676 0.3120 0.2468 1 ]
ALEX_PBE
agm005075414
CsTiTlCl6
data_[Cs1Ti1Tl1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.5287] _cell_length_b [7.5287] _cell_length_c [6.9792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsTiTlCl6] _chemical_formula_sum '[Cs1 Ti1 Tl1 Cl6]' _cell_volume [342.5911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.6667 0.3333 0.5000 1 Cl Cl3 6 0.2565 0.0008 0.6971 1 ]
OQMD
1631949
YHoPbC
data_[Y2Ho2Pb2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6325] _cell_length_b [3.6325] _cell_length_c [16.0918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YHoPbC] _chemical_formula_sum '[Y2 Ho2 Pb2 C2]' _cell_volume [183.8850] _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 0.3333 0.6667 0.4173 1 Ho Ho1 2 0.3333 0.6667 0.0823 1 Pb Pb2 2 0.3333 0.6667 0.7501 1 C C3 1 0.0000 0.0000 0.0000 1 C C4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004618188
Ac6Co2AuI3
data_[Ac12Co4Au2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6086] _cell_length_b [13.1798] _cell_length_c [8.9778] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Co2AuI3] _chemical_formula_sum '[Ac12 Co4 Au2 I6]' _cell_volume [863.6081] _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 0.2403 0.1786 0.1845 1 Ac Ac1 4 0.2041 0.5000 0.1839 1 Co Co2 4 0.0000 0.3333 0.0000 1 Au Au3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1647 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
OQMD
1510777
LaCe2Si2Ni2(GePd)2
data_[La2Ce4Si4Ni4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1339] _cell_length_b [4.3081] _cell_length_c [24.6532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaCe2Si2Ni2(GePd)2] _chemical_formula_sum '[La2 Ce4 Si4 Ni4 Ge4 Pd4]' _cell_volume [439.0477] _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 0.0000 0.0000 1 Ce Ce1 4 0.0000 0.5000 0.1541 1 Si Si2 4 0.0000 0.5000 0.2946 1 Ni Ni3 4 0.0000 0.0000 0.2495 1 Ge Ge4 4 0.0000 0.0000 0.4488 1 Pd Pd5 4 0.0000 0.5000 0.3955 1 ]
ALEX_PBE
agm004057145
In2SbAu
data_[In6Sb3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3211] _cell_length_b [4.3211] _cell_length_c [19.3234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In2SbAu] _chemical_formula_sum '[In6 Sb3 Au3]' _cell_volume [312.4635] _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 [ In In0 6 0.0000 0.0000 0.2407 1 Sb Sb1 3 -0.0000 -0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002233766
TiPIr
data_[Ti4P4Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7393] _cell_length_b [5.7393] _cell_length_c [5.7393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiPIr] _chemical_formula_sum '[Ti4 P4 Ir4]' _cell_volume [189.0515] _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 P P1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
OQMD
863686
TbCeHf
data_[Tb4Ce4Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4495] _cell_length_b [7.4495] _cell_length_c [7.4495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCeHf] _chemical_formula_sum '[Tb4 Ce4 Hf4]' _cell_volume [413.4100] _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 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Hf Hf2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001405911
LuPuAlOs
data_[Lu4Pu4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8834] _cell_length_b [6.8834] _cell_length_c [6.8834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuPuAlOs] _chemical_formula_sum '[Lu4 Pu4 Al4 Os4]' _cell_volume [326.1501] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005561708
Sm3(CdCo)2
data_[Sm6Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8540] _cell_length_b [21.8115] _cell_length_c [3.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm3(CdCo)2] _chemical_formula_sum '[Sm6 Cd4 Co4]' _cell_volume [330.7525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3244 0.0000 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0000 0.0883 0.5000 1 Co Co3 4 0.0000 0.2245 0.5000 1 ]
ALEX_PBE
agm002531583
Tl3ReMo
data_[Tl3Re1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3104] _cell_length_b [5.3104] _cell_length_c [5.3104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tl3ReMo] _chemical_formula_sum '[Tl3 Re1 Mo1]' _cell_volume [149.7535] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002275921
Ho6GaSb2
data_[Ho6Ga1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.0827] _cell_length_b [8.0827] _cell_length_c [4.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho6GaSb2] _chemical_formula_sum '[Ho6 Ga1 Sb2]' _cell_volume [235.0233] _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 3 0.0000 0.2472 0.5000 1 Ho Ho1 3 0.0000 0.5961 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.3333 0.6667 0.5000 1 ]
QE_TB
JQE-284574
MnSBr
data_[Mn1S1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnSBr] _chemical_formula_sum '[Mn1 S1 Br1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.8206 1 S S1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.0000 0.0000 0.2303 1 ]
ALEX_PBE
agm003863347
LiBe2P
data_[Li1Be2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.6632] _cell_length_b [3.8540] _cell_length_c [4.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiBe2P] _chemical_formula_sum '[Li1 Be2 P1]' _cell_volume [44.4938] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Be Be1 2 0.0967 0.0000 0.2699 1 P P2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001075816
K2SbS4
data_[K4Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1710] _cell_length_b [5.1710] _cell_length_c [15.6843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2SbS4] _chemical_formula_sum '[K4 Sb2 S8]' _cell_volume [419.3846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3643 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1524 1 S S3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004705026
Cs4NaCa3Br12
data_[Cs8Na2Ca6Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.5549] _cell_length_b [11.5549] _cell_length_c [11.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4NaCa3Br12] _chemical_formula_sum '[Cs8 Na2 Ca6 Br24]' _cell_volume [1542.7757] _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 8 0.2500 0.2500 0.2500 1 Na Na1 2 0.0000 0.0000 0.0000 1 Ca Ca2 6 0.0000 0.0000 0.5000 1 Br Br3 12 0.0000 0.0000 0.2535 1 Br Br4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005202614
LiLaSbO
data_[Li2La2Sb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0723] _cell_length_b [4.0723] _cell_length_c [10.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiLaSbO] _chemical_formula_sum '[Li2 La2 Sb2 O2]' _cell_volume [179.5257] _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 0.5000 1 La La1 2 0.0000 0.5000 0.8868 1 Sb Sb2 2 0.0000 0.5000 0.3156 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003400727
Li(CeIr)2
data_[Li4Ce8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9733] _cell_length_b [5.3893] _cell_length_c [8.2556] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li(CeIr)2] _chemical_formula_sum '[Li4 Ce8 Ir8]' _cell_volume [416.5761] _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 0.1348 0.2500 1 Ce Ce1 8 0.1468 0.3463 0.6491 1 Ir Ir2 8 0.1334 0.1499 0.0253 1 ]
ALEX_PBE
agm003453124
Ac4SnTe2
data_[Ac16Sn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6335] _cell_length_b [14.8866] _cell_length_c [16.2813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac4SnTe2] _chemical_formula_sum '[Ac16 Sn4 Te8]' _cell_volume [1123.0312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.2918 0.1309 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Ac Ac2 4 0.0000 0.4340 0.7500 1 Sn Sn3 4 0.0000 0.0963 0.7500 1 Te Te4 8 0.0000 0.3538 0.5630 1 ]
ALEX_SCAN
agm002235643
Lu2Rh
data_[Lu8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6227] _cell_length_b [6.6227] _cell_length_c [5.9765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Lu2Rh] _chemical_formula_sum '[Lu8 Rh4]' _cell_volume [262.1345] _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 [ Lu Lu0 8 0.1773 0.3227 0.0000 1 Rh Rh1 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002067916
InGeBi
data_[In2Ge2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.0112] _cell_length_b [5.1747] _cell_length_c [4.6265] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [InGeBi] _chemical_formula_sum '[In2 Ge2 Bi2]' _cell_volume [164.6332] _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 0.1782 0.5000 0.2572 1 Ge Ge1 2 0.3370 0.0000 0.5234 1 Bi Bi2 2 0.0298 0.0000 0.8610 1 ]
QE_TB
JQE-90838
ZrCdAu
data_[Zr1Cd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrCdAu] _chemical_formula_sum '[Zr1 Cd1 Au1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.7212 1 Au Au2 1 0.0000 0.0000 0.2373 1 ]
OQMD
541953
MnRe2Ge
data_[Mn4Re8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0471] _cell_length_b [6.0471] _cell_length_c [6.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnRe2Ge] _chemical_formula_sum '[Mn4 Re8 Ge4]' _cell_volume [221.1297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1339505
Ga13Mo4
data_[Ga26Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3049] _cell_length_b [3.8201] _cell_length_c [8.4834] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga13Mo4] _chemical_formula_sum '[Ga26 Mo8]' _cell_volume [564.0185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0791 0.0000 0.0683 1 Ga Ga1 4 0.0926 0.5000 0.2969 1 Ga Ga2 4 0.0936 0.5000 0.8810 1 Ga Ga3 4 0.1310 0.0000 0.6483 1 Ga Ga4 4 0.2024 0.0000 0.4322 1 Ga Ga5 4 0.2284 0.5000 0.8877 1 Ga Ga6 2 0.0000 0.5000 0.5000 1 Mo Mo7 4 0.0027 0.0000 0.3047 1 Mo Mo8 4 0.2055 0.5000 0.2074 1 ]
ALEX_PBE
agm001333177
PrTlAgSn
data_[Pr4Tl4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4835] _cell_length_b [7.4835] _cell_length_c [7.4835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTlAgSn] _chemical_formula_sum '[Pr4 Tl4 Ag4 Sn4]' _cell_volume [419.0887] _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 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-861594
Pr2TlCd
data_[Pr8Tl4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8419] _cell_length_b [7.8419] _cell_length_c [7.8419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2TlCd] _chemical_formula_sum '[Pr8 Tl4 Cd4]' _cell_volume [482.2330] _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 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]