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alldb_clean

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8.78k
ALEX_PBE
agm005052894
KRbMoSe4
data_[K2Rb2Mo2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0059] _cell_length_b [7.2724] _cell_length_c [10.1411] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KRbMoSe4] _chemical_formula_sum '[K2 Rb2 Mo2 Se8]' _cell_volume [486.2965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2103 0.2500 0.5250 1 Rb Rb1 2 0.3283 0.2500 0.0969 1 Mo Mo2 2 0.1752 0.7500 0.2830 1 Se Se3 4 0.0350 0.5070 0.7816 1 Se Se4 2 0.3356 0.7500 0.5265 1 Se Se5 2 0.4098 0.7500 0.1645 1 ]
ALEX_PBE
agm001310084
ErVNiRu
data_[Er4V4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3441] _cell_length_b [6.3441] _cell_length_c [6.3441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErVNiRu] _chemical_formula_sum '[Er4 V4 Ni4 Ru4]' _cell_volume [255.3400] _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 [ Er Er0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005613610
Pu3(HgAu2)2
data_[Pu6Hg4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6543] _cell_length_b [4.9850] _cell_length_c [9.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu3(HgAu2)2] _chemical_formula_sum '[Pu6 Hg4 Au8]' _cell_volume [400.0851] _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 [ Pu Pu0 4 0.1654 0.5000 0.1697 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.1141 0.5000 0.7802 1 Au Au3 4 0.0521 0.0000 0.8869 1 Au Au4 4 0.2256 0.5000 0.5573 1 ]
ALEX_PBE
agm002520080
RbMgPd3
data_[Rb1Mg1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9220] _cell_length_b [4.9220] _cell_length_c [4.9220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbMgPd3] _chemical_formula_sum '[Rb1 Mg1 Pd3]' _cell_volume [119.2415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001459147
LiTiAsF2
data_[Li1Ti1As1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2975] _cell_length_b [4.2975] _cell_length_c [5.2431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTiAsF2] _chemical_formula_sum '[Li1 Ti1 As1 F2]' _cell_volume [96.8344] _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 Ti Ti1 1 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1485623
Cr
data_[Cr12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6739] _cell_length_b [4.6739] _cell_length_c [7.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cr] _chemical_formula_sum '[Cr12]' _cell_volume [143.3186] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 6 0.1711 0.3422 0.7500 1 Cr Cr1 4 0.3333 0.6667 0.0596 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 ]
OQMD
840859
TiVCo
data_[Ti4V4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6213] _cell_length_b [5.6213] _cell_length_c [5.6213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiVCo] _chemical_formula_sum '[Ti4 V4 Co4]' _cell_volume [177.6243] _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 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001426948
KMnBiMo2
data_[K1Mn1Bi1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4159] _cell_length_b [5.4159] _cell_length_c [5.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMnBiMo2] _chemical_formula_sum '[K1 Mn1 Bi1 Mo2]' _cell_volume [157.2480] _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 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]
OQMD
776260
TiCrGaRu
data_[Ti4Cr4Ga4Ru4] 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 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1084] _cell_length_b [6.1084] _cell_length_c [6.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiCrGaRu] _chemical_formula_sum '[Ti4 Cr4 Ga4 Ru4]' _cell_volume [227.9155] _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 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004784740
Tb2NdCrN4
data_[Tb8Nd4Cr4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4247] _cell_length_b [11.6322] _cell_length_c [11.6940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb2NdCrN4] _chemical_formula_sum '[Tb8 Nd4 Cr4 N16]' _cell_volume [465.8439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.3690 0.0433 1 Nd Nd1 4 0.0000 0.0961 0.2500 1 Cr Cr2 4 0.0000 0.1674 0.7500 1 N N3 8 0.0000 0.2654 0.6287 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4208 0.2500 1 ]
ALEX_PBE
agm004275653
KTlPt2
data_[K4Tl4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9806] _cell_length_b [6.9806] _cell_length_c [6.9806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KTlPt2] _chemical_formula_sum '[K4 Tl4 Pt8]' _cell_volume [340.1529] _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 Tl Tl1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004358820
CdPtSe
data_[Cd2Pt2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4997] _cell_length_b [3.4997] _cell_length_c [9.3534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CdPtSe] _chemical_formula_sum '[Cd2 Pt2 Se2]' _cell_volume [114.5609] _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 0.0051 1 Pt Pt1 2 0.0000 0.0000 0.6855 1 Se Se2 2 0.0000 0.0000 0.3094 1 ]
ALEX_PBE
agm003393617
La2Te2I
data_[La4Te4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6113] _cell_length_b [6.3619] _cell_length_c [13.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2Te2I] _chemical_formula_sum '[La4 Te4 I2]' _cell_volume [405.1607] _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 4 0.0000 0.5000 0.3246 1 Te Te1 4 0.0000 0.0000 0.3361 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002792300
ReAsAu2
data_[Re4As4Au8] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5128] _cell_length_b [7.5128] _cell_length_c [5.1699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReAsAu2] _chemical_formula_sum '[Re4 As4 Au8]' _cell_volume [291.8008] _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 [ Re Re0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2403 0.7500 0.6250 1 ]
ALEX_PBE
agm001965637
Nb2VN
data_[Nb6V3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9341] _cell_length_b [2.9341] _cell_length_c [23.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2VN] _chemical_formula_sum '[Nb6 V3 N3]' _cell_volume [176.5159] _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 [ Nb Nb0 6 0.0000 0.0000 0.1079 1 V V1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
741199
BOs2Pt
data_[B4Os8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0099] _cell_length_b [6.0099] _cell_length_c [6.0099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BOs2Pt] _chemical_formula_sum '[B4 Os8 Pt4]' _cell_volume [217.0705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002321373
SrCdRu
data_[Sr4Cd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6052] _cell_length_b [4.4543] _cell_length_c [8.5752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrCdRu] _chemical_formula_sum '[Sr4 Cd4 Ru4]' _cell_volume [290.4941] _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 0.0189 0.2500 0.1779 1 Cd Cd1 4 0.1511 0.2500 0.5605 1 Ru Ru2 4 0.2124 0.7500 0.3679 1 ]
ALEX_PBE
agm006011127
Fe4SnSb12
data_[Fe8Sn2Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.2158] _cell_length_b [9.2158] _cell_length_c [9.2158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Fe4SnSb12] _chemical_formula_sum '[Fe8 Sn2 Sb24]' _cell_volume [782.6989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.2500 0.2500 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 24 0.0000 0.3320 0.1610 1 ]
MP
mp-568403
Cs2SnAs2Se9
data_[Cs4Sn2As4Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.4291] _cell_length_b [18.1971] _cell_length_c [7.9995] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Cs2SnAs2Se9] _chemical_formula_sum '[Cs4 Sn2 As4 Se18]' _cell_volume [978.3969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0851 0.7917 0.5168 1 Cs Cs1 2 0.3077 0.5635 0.2422 1 Sn Sn2 2 0.3227 0.1679 0.1184 1 As As3 2 0.1909 0.3547 0.0640 1 As As4 2 0.3618 0.9536 0.1594 1 Se Se5 2 0.0274 0.7534 0.9943 1 Se Se6 2 0.1875 0.1061 0.7724 1 Se Se7 2 0.1993 0.0480 0.2438 1 Se Se8 2 0.2555 0.9785 0.8271 1 Se Se9 2 0.2920 0.4954 0.6896 1 Se Se10 2 0.2985 0.6184 0.7923 1 Se Se11 2 0.3755 0.3514 0.4124 1 Se Se12 2 0.3973 0.2237 0.4640 1 Se Se13 2 0.4328 0.2929 0.9899 1 ]
ALEX_PBE
agm003608293
DyMgZn
data_[Dy2Mg2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0306] _cell_length_b [5.0306] _cell_length_c [6.1324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [DyMgZn] _chemical_formula_sum '[Dy2 Mg2 Zn2]' _cell_volume [134.4018] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm001042254
GaIrN
data_[Ga4Ir4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7594] _cell_length_b [2.8136] _cell_length_c [7.7232] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1118] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [GaIrN] _chemical_formula_sum '[Ga4 Ir4 N4]' _cell_volume [187.9371] _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 [ Ga Ga0 4 0.1556 0.5000 0.6098 1 Ir Ir1 4 0.0952 0.5000 0.2605 1 N N2 4 0.0286 0.0000 0.0778 1 ]
ALEX_PBE
agm005476365
CdHgP4
data_[Cd4Hg4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.3233] _cell_length_b [9.3233] _cell_length_c [9.3233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdHgP4] _chemical_formula_sum '[Cd4 Hg4 P16]' _cell_volume [810.4189] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 P P2 16 0.0836 0.0836 0.9164 1 ]
ALEX_PBE
agm005402904
Tl(NiS)3
data_[Tl2Ni6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.2849] _cell_length_b [6.2849] _cell_length_c [6.2849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Tl(NiS)3] _chemical_formula_sum '[Tl2 Ni6 S6]' _cell_volume [248.2542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Ni Ni1 6 0.0000 0.2500 0.5000 1 S S2 6 0.0000 0.5000 0.2500 1 ]
OQMD
907846
SrTlB
data_[Sr4Tl4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5622] _cell_length_b [6.5622] _cell_length_c [6.5622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTlB] _chemical_formula_sum '[Sr4 Tl4 B4]' _cell_volume [282.5894] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
OQMD
387964
SrCr2As
data_[Sr4Cr8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9923] _cell_length_b [6.9923] _cell_length_c [6.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCr2As] _chemical_formula_sum '[Sr4 Cr8 As4]' _cell_volume [341.8652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005544883
NiF4
data_[Ni2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4056] _cell_length_b [3.1052] _cell_length_c [7.9651] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8595] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiF4] _chemical_formula_sum '[Ni2 F8]' _cell_volume [132.9998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 F F1 4 0.0407 0.5000 0.4173 1 F F2 4 0.1851 0.5000 0.1220 1 ]
ALEX_PBE
agm003772718
Ga6GeIr
data_[Ga12Ge2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6957] _cell_length_b [8.5562] _cell_length_c [6.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga6GeIr] _chemical_formula_sum '[Ga12 Ge2 Ir2]' _cell_volume [318.9388] _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 8 0.1189 0.2716 0.7729 1 Ga Ga1 4 0.2168 0.0000 0.6450 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002652190
RbHfC2
data_[Rb4Hf4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2512] _cell_length_b [6.2512] _cell_length_c [6.2512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbHfC2] _chemical_formula_sum '[Rb4 Hf4 C8]' _cell_volume [244.2757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006182796
TcRu4
data_[Tc1Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5842] _cell_length_b [4.5842] _cell_length_c [4.5842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TcRu4] _chemical_formula_sum '[Tc1 Ru4]' _cell_volume [96.3361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Ru Ru1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-851507
ZnF
data_[Zn3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7145] _cell_length_b [2.7145] _cell_length_c [11.0681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnF] _chemical_formula_sum '[Zn3 F3]' _cell_volume [70.6273] _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 [ Zn Zn0 3 0.0000 0.0000 0.0836 1 F F1 3 0.0000 0.0000 0.8937 1 ]
ALEX_PBE
agm002736605
Pt2RhSe
data_[Pt8Rh4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3503] _cell_length_b [6.3503] _cell_length_c [6.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pt2RhSe] _chemical_formula_sum '[Pt8 Rh4 Se4]' _cell_volume [256.0895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005877635
Ac(LaPm)3
data_[Ac8La24Pm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.9845] _cell_length_b [23.1120] _cell_length_c [6.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ac(LaPm)3] _chemical_formula_sum '[Ac8 La24 Pm24]' _cell_volume [2100.9656] _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 [ Ac Ac0 4 0.1084 0.0845 0.0449 1 La La1 4 0.1847 0.3749 0.9843 1 La La2 4 0.2693 0.2694 0.7496 1 La La3 4 0.3554 0.1045 0.4456 1 La La4 4 0.3637 0.3754 0.5372 1 La La5 4 0.4588 0.2852 0.1774 1 Ac Ac6 2 0.0048 0.0000 0.4681 1 La La7 2 0.2653 0.0000 0.7213 1 Ac Ac8 2 0.3377 0.5000 0.9026 1 La La9 2 0.4529 0.0000 0.1995 1 Pm Pm10 4 0.0065 0.2605 0.7064 1 Pm Pm11 4 0.0982 0.3649 0.4235 1 Pm Pm12 4 0.1387 0.1408 0.5761 1 Pm Pm13 4 0.2200 0.2327 0.2151 1 Pm Pm14 4 0.3937 0.1355 0.9607 1 Pm Pm15 2 0.0428 0.5000 0.7487 1 Pm Pm16 2 0.2074 0.5000 0.3220 1 ]
OQMD
1610936
TbPrP2(RhO)2
data_[Tb1Pr1P2Rh2O2] 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 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9931] _cell_length_b [3.9931] _cell_length_c [8.1655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbPrP2(RhO)2] _chemical_formula_sum '[Tb1 Pr1 P2 Rh2 O2]' _cell_volume [130.1966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.1397 1 Pr Pr1 1 0.5000 0.5000 0.8571 1 P P2 1 0.0000 0.0000 0.6507 1 P P3 1 0.5000 0.5000 0.3425 1 Rh Rh4 2 0.0000 0.5000 0.4951 1 O O5 2 0.0000 0.5000 0.0099 1 ]
ALEX_PBE
agm004482711
Rb2AgHCl6
data_[Rb4Ag2H2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.7326] _cell_length_b [7.7326] _cell_length_c [9.0939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2AgHCl6] _chemical_formula_sum '[Rb4 Ag2 H2 Cl12]' _cell_volume [543.7441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2154 0.2154 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.3295 1 ]
ALEX_PBE
agm001031187
AcHAu
data_[Ac2H2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.3018] _cell_length_b [4.0005] _cell_length_c [6.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [AcHAu] _chemical_formula_sum '[Ac2 H2 Au2]' _cell_volume [138.9525] _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 1 0.0412 0.0000 0.9816 1 Ac Ac1 1 0.3224 0.0000 0.5746 1 H H2 1 0.1491 0.5000 0.7821 1 H H3 1 0.8286 0.0000 0.5787 1 Au Au4 1 0.5739 0.5000 0.9525 1 Au Au5 1 0.6740 0.0000 0.2857 1 ]
ALEX_PBE
agm005848800
Pu(Pd4Au)2
data_[Pu2Pd16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4988] _cell_length_b [4.1282] _cell_length_c [6.3436] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9403] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu(Pd4Au)2] _chemical_formula_sum '[Pu2 Pd16 Au4]' _cell_volume [366.8528] _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 [ Pu Pu0 2 0.0000 0.5000 0.0000 1 Pd Pd1 4 0.0453 0.0000 0.7258 1 Pd Pd2 4 0.0902 0.5000 0.4564 1 Pd Pd3 4 0.1359 0.0000 0.1819 1 Pd Pd4 4 0.1811 0.5000 0.9098 1 Au Au5 4 0.2272 0.0000 0.6404 1 ]
MP
mvc-13165
Ba4CaFe4Cu2F28
data_[Ba8Ca2Fe8Cu4F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.1759] _cell_length_b [5.4734] _cell_length_c [15.1948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Ba4CaFe4Cu2F28] _chemical_formula_sum '[Ba8 Ca2 Fe8 Cu4 F56]' _cell_volume [1178.8943] _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 0.1848 0.9395 0.3836 1 Ba Ba1 4 0.1909 0.0695 0.8655 1 Ca Ca2 2 0.0000 0.5905 0.0000 1 Fe Fe3 4 0.1193 0.9806 0.6199 1 Fe Fe4 4 0.1203 0.0304 0.1228 1 Cu Cu5 4 0.0005 0.4983 0.7505 1 F F6 4 0.0068 0.0565 0.3988 1 F F7 4 0.0088 0.9305 0.9047 1 F F8 4 0.0518 0.4466 0.8609 1 F F9 4 0.0523 0.5496 0.3539 1 F F10 4 0.0776 0.7664 0.7333 1 F F11 4 0.0801 0.2311 0.2283 1 F F12 4 0.1159 0.3015 0.0390 1 F F13 4 0.1295 0.7154 0.5415 1 F F14 4 0.1329 0.2489 0.7094 1 F F15 4 0.1378 0.7527 0.2029 1 F F16 4 0.1590 0.8082 0.0264 1 F F17 4 0.1757 0.1925 0.5331 1 F F18 4 0.2461 0.8968 0.6669 1 F F19 4 0.2500 0.6043 0.8509 1 ]
ALEX_PBE
agm001274601
TbBiPb
data_[Tb1Bi1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5923] _cell_length_b [5.5923] _cell_length_c [3.3765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbBiPb] _chemical_formula_sum '[Tb1 Bi1 Pb1]' _cell_volume [91.4475] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.6667 0.3333 0.0000 1 Bi Bi1 1 0.3333 0.6667 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004913309
CaU(PaS4)2
data_[Ca1U1Pa2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1909] _cell_length_b [8.2883] _cell_length_c [6.3531] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaU(PaS4)2] _chemical_formula_sum '[Ca1 U1 Pa2 S8]' _cell_volume [325.9088] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.0000 1 U U1 1 0.0000 0.0000 0.0000 1 Pa Pa2 2 0.5000 0.2506 0.5000 1 S S3 4 0.2310 0.2382 0.1723 1 S S4 2 0.2826 0.0000 0.6643 1 S S5 2 0.2895 0.5000 0.6539 1 ]
ALEX_PBE
agm001079604
Cs2K4Cl
data_[Cs4K8Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3906] _cell_length_b [6.3906] _cell_length_c [26.5222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2K4Cl] _chemical_formula_sum '[Cs4 K8 Cl2]' _cell_volume [1083.1540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3130 1 K K1 4 0.0000 0.0000 0.1199 1 K K2 4 0.0000 0.5000 0.0000 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002203528
CaFe2Pd
data_[Ca4Fe8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6083] _cell_length_b [9.7473] _cell_length_c [6.1846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaFe2Pd] _chemical_formula_sum '[Ca4 Fe8 Pd4]' _cell_volume [277.8039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.4102 0.7500 1 Fe Fe1 8 0.0000 0.1190 0.5607 1 Pd Pd2 4 0.0000 0.2991 0.2500 1 ]
ALEX_PBE
agm004665823
Ba3Ga(Sn3Hg)2
data_[Ba3Ga1Sn6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.5817] _cell_length_b [6.5817] _cell_length_c [10.5314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Ga(Sn3Hg)2] _chemical_formula_sum '[Ba3 Ga1 Sn6 Hg2]' _cell_volume [395.0918] _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 0.3333 0.6667 0.5923 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Sn Sn3 6 0.1679 0.8321 0.2830 1 Hg Hg4 2 0.3333 0.6667 0.9465 1 ]
ALEX_PBE
agm003447109
Ho4InSn2
data_[Ho8In2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3083] _cell_length_b [3.5206] _cell_length_c [8.2043] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho4InSn2] _chemical_formula_sum '[Ho8 In2 Sn4]' _cell_volume [407.2365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1045 0.0000 0.7547 1 Ho Ho1 4 0.1232 0.5000 0.3767 1 In In2 2 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2246 0.0000 0.2014 1 ]
ALEX_PBE
agm005922089
Ti2PCl2
data_[Ti6P3Cl6] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5312] _cell_length_b [3.5312] _cell_length_c [28.6338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2PCl2] _chemical_formula_sum '[Ti6 P3 Cl6]' _cell_volume [309.2161] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.0000 0.3777 1 P P1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.2333 1 ]
ALEX_PBE
agm005185280
AcPmInAg
data_[Ac1Pm1In1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8471] _cell_length_b [3.8471] _cell_length_c [8.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcPmInAg] _chemical_formula_sum '[Ac1 Pm1 In1 Ag1]' _cell_volume [119.8724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.8497 1 Pm Pm1 1 0.0000 0.0000 0.3695 1 In In2 1 0.5000 0.5000 0.1301 1 Ag Ag3 1 0.5000 0.5000 0.5786 1 ]
ALEX_PBE
agm006094754
Al10ZnGa6
data_[Al10Zn1Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.9727] _cell_length_b [7.9727] _cell_length_c [5.4627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Al10ZnGa6] _chemical_formula_sum '[Al10 Zn1 Ga6]' _cell_volume [300.7139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 6 0.0000 0.2721 0.8002 1 Al Al1 2 0.3333 0.6667 0.5000 1 Al Al2 2 0.3333 0.6667 0.0000 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 Ga Ga4 6 0.0000 0.3836 0.2791 1 ]
ALEX_PBE
agm002935917
Na2GaAs2
data_[Na4Ga2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6695] _cell_length_b [4.6695] _cell_length_c [11.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2GaAs2] _chemical_formula_sum '[Na4 Ga2 As4]' _cell_volume [256.6558] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.4017 1 ]
ALEX_PBE
agm003560046
Sr3LaS4
data_[Sr6La2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4996] _cell_length_b [12.0005] _cell_length_c [4.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr3LaS4] _chemical_formula_sum '[Sr6 La2 S8]' _cell_volume [431.8835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 La La2 2 0.0000 0.0000 0.5000 1 S S3 4 0.0000 0.2461 0.5000 1 S S4 4 0.2443 0.0000 0.0000 1 ]
ALEX_PBE
agm002112971
NiHgGe
data_[Ni2Hg2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.0972] _cell_length_b [4.3495] _cell_length_c [8.9049] _cell_angle_alpha [82.5074] _cell_angle_beta [88.0858] _cell_angle_gamma [69.1624] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NiHgGe] _chemical_formula_sum '[Ni2 Hg2 Ge2]' _cell_volume [111.1452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3645 0.2583 0.0747 1 Hg Hg1 2 0.3377 0.2816 0.3859 1 Ge Ge2 2 0.0827 0.8066 0.1423 1 ]
ALEX_PBE
agm004703952
NaCe4Al3O12
data_[Na2Ce8Al6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.6286] _cell_length_b [7.6286] _cell_length_c [7.6286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [NaCe4Al3O12] _chemical_formula_sum '[Na2 Ce8 Al6 O24]' _cell_volume [443.9439] _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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Al Al2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2672 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm004938586
Tl2CdCoCl6
data_[Tl12Cd6Co6Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.1392] _cell_length_b [7.1392] _cell_length_c [36.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2CdCoCl6] _chemical_formula_sum '[Tl12 Cd6 Co6 Cl36]' _cell_volume [1627.8852] _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 [ Tl Tl0 6 0.0000 0.0000 0.1328 1 Tl Tl1 6 0.0000 0.0000 0.3012 1 Cd Cd2 6 0.0000 0.0000 0.4135 1 Co Co3 3 -0.0000 -0.0000 0.5000 1 Co Co4 3 0.0000 0.0000 0.0000 1 Cl Cl5 18 0.0099 0.5050 0.7046 1 Cl Cl6 18 0.0122 0.5061 0.1276 1 ]
ALEX_PBE
agm004532556
Dy2ZnGa3Pd4
data_[Dy2Zn1Ga3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0285] _cell_length_b [4.0285] _cell_length_c [11.4216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2ZnGa3Pd4] _chemical_formula_sum '[Dy2 Zn1 Ga3 Pd4]' _cell_volume [185.3564] _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 [ Dy Dy0 2 0.0000 0.5000 0.7564 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.3656 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.1472 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
OQMD
963223
CaTaIr
data_[Ca4Ta4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3428] _cell_length_b [6.3428] _cell_length_c [6.3428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTaIr] _chemical_formula_sum '[Ca4 Ta4 Ir4]' _cell_volume [255.1745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1210779
MoC4(O2F3)2
data_[Mo2C8O8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 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 [6.0123] _cell_length_b [8.7179] _cell_length_c [9.3284] _cell_angle_alpha [88.6338] _cell_angle_beta [87.8657] _cell_angle_gamma [78.7141] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MoC4(O2F3)2] _chemical_formula_sum '[Mo2 C8 O8 F12]' _cell_volume [479.0874] _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 [ Mo Mo0 2 0.1930 0.5843 0.9512 1 C C1 2 0.0306 0.3582 0.7417 1 C C2 2 0.0392 0.2787 0.5927 1 C C3 2 0.3094 0.2561 0.1193 1 C C4 2 0.4795 0.1222 0.1941 1 O O5 2 0.1047 0.2453 0.1264 1 O O6 2 0.1212 0.6743 0.1716 1 O O7 2 0.1759 0.4419 0.7595 1 O O8 2 0.3984 0.3640 0.0597 1 F F9 2 0.1288 0.1236 0.6074 1 F F10 2 0.1700 0.3401 0.4943 1 F F11 2 0.1716 0.7060 0.4591 1 F F12 2 0.3527 0.9437 0.9015 1 F F13 2 0.3770 0.0093 0.2486 1 F F14 2 0.4182 0.8179 0.6986 1 ]
ALEX_PBE
agm006018155
DySc3Zn8
data_[Dy1Sc3Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.3418] _cell_length_b [5.3418] _cell_length_c [8.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DySc3Zn8] _chemical_formula_sum '[Dy1 Sc3 Zn8]' _cell_volume [210.6733] _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 [ Dy Dy0 1 0.0000 0.0000 0.5661 1 Sc Sc1 1 0.0000 0.0000 0.9462 1 Sc Sc2 1 0.6667 0.3333 0.0562 1 Sc Sc3 1 0.6667 0.3333 0.4296 1 Zn Zn4 3 0.1634 0.3267 0.2469 1 Zn Zn5 3 0.5044 0.0089 0.7536 1 Zn Zn6 1 0.3333 0.6667 0.0005 1 Zn Zn7 1 0.3333 0.6667 0.4998 1 ]
ALEX_PBE
agm006089297
Y3Al4Cu
data_[Y6Al8Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5828] _cell_length_b [10.7271] _cell_length_c [5.9074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y3Al4Cu] _chemical_formula_sum '[Y6 Al8 Cu2]' _cell_volume [353.7796] _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 0.0000 0.2433 0.8256 1 Y Y1 2 0.0000 0.5000 0.4359 1 Al Al2 4 0.0000 0.1455 0.3373 1 Al Al3 4 0.2429 0.5000 0.9588 1 Cu Cu4 2 0.0000 0.0000 0.6745 1 ]
ALEX_SCAN
agm005420996
Al2As
data_[Al4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6674] _cell_length_b [4.6674] _cell_length_c [5.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Al2As] _chemical_formula_sum '[Al4 As2]' _cell_volume [104.1734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.2500 1 As As2 2 0.3333 0.6667 0.7500 1 ]
OQMD
1715980
Eu2HfTeO6
data_[Eu4Hf2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3772] _cell_length_b [5.8951] _cell_length_c [9.9431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Eu2HfTeO6] _chemical_formula_sum '[Eu4 Hf2 Te2 O12]' _cell_volume [315.1867] _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 [ Eu Eu0 4 0.0000 0.5000 0.3296 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Te Te2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2429 0.7372 0.5000 1 O O4 4 0.0000 0.0000 0.1933 1 ]
ALEX_PBE
agm005968296
Tm(CdAg4)2
data_[Tm2Cd4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0551] _cell_length_b [4.3505] _cell_length_c [6.7142] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9805] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(CdAg4)2] _chemical_formula_sum '[Tm2 Cd4 Ag16]' _cell_volume [420.5886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.0000 1 Cd Cd1 4 0.2275 0.0000 0.6442 1 Ag Ag2 4 0.0453 0.0000 0.7246 1 Ag Ag3 4 0.0921 0.5000 0.4640 1 Ag Ag4 4 0.1368 0.0000 0.1889 1 Ag Ag5 4 0.1840 0.5000 0.9125 1 ]
ALEX_PBE
agm001339235
LuNpSnHg
data_[Lu4Np4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Np 1.3600 1.7500 1.0000 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4346] _cell_length_b [7.4346] _cell_length_c [7.4346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuNpSnHg] _chemical_formula_sum '[Lu4 Np4 Sn4 Hg4]' _cell_volume [410.9381] _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 0.0000 1 Np Np1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004959737
La2TbScS6
data_[La4Tb2Sc2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7141] _cell_length_b [7.3312] _cell_length_c [11.8600] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La2TbScS6] _chemical_formula_sum '[La4 Tb2 Sc2 S12]' _cell_volume [485.8869] _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 4 0.2133 0.5926 0.7481 1 Tb Tb1 2 0.5000 0.0000 0.0000 1 Sc Sc2 2 0.0000 0.0000 0.5000 1 S S3 4 0.1068 0.6946 0.4329 1 S S4 4 0.2448 0.1829 0.4340 1 S S5 4 0.3749 0.5452 0.2416 1 ]
ALEX_PBE
agm002916314
Co2ReCl2
data_[Co4Re2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5172] _cell_length_b [4.5172] _cell_length_c [7.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2ReCl2] _chemical_formula_sum '[Co4 Re2 Cl4]' _cell_volume [149.5166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.3092 1 ]
OQMD
402906
Ac2CuBi
data_[Ac8Cu4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9848] _cell_length_b [7.9848] _cell_length_c [7.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2CuBi] _chemical_formula_sum '[Ac8 Cu4 Bi4]' _cell_volume [509.0956] _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 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001496320
Hf2ScTaMn
data_[Hf2Sc1Ta1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8827] _cell_length_b [4.8827] _cell_length_c [4.6073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ScTaMn] _chemical_formula_sum '[Hf2 Sc1 Ta1 Mn1]' _cell_volume [109.8418] _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 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ta Ta2 1 0.0000 0.0000 0.5000 1 Mn Mn3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1560727
Eu2SnGe
data_[Eu4Sn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2663] _cell_length_b [4.8063] _cell_length_c [11.4453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Eu2SnGe] _chemical_formula_sum '[Eu4 Sn2 Ge2]' _cell_volume [234.6878] _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 [ Eu Eu0 2 0.0000 0.0000 0.6388 1 Eu Eu1 2 0.5000 0.0000 0.3670 1 Sn Sn2 2 0.5000 0.0000 0.0751 1 Ge Ge3 2 0.0000 0.0000 0.9190 1 ]
QE_TB
JQE-224410
LiBeIr
data_[Li1Be1Ir1] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.4090] _cell_length_b [2.4090] _cell_length_c [5.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiBeIr] _chemical_formula_sum '[Li1 Be1 Ir1]' _cell_volume [27.6431] _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 0.6667 0.3333 0.6636 1 Be Be1 1 0.0000 0.0000 0.0275 1 Ir Ir2 1 0.3333 0.6667 0.3090 1 ]
ALEX_PBE
agm001379875
LiLaErPd
data_[Li4La4Er4Pd4] 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 Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2722] _cell_length_b [7.2722] _cell_length_c [7.2722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaErPd] _chemical_formula_sum '[Li4 La4 Er4 Pd4]' _cell_volume [384.5840] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 La La1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004233081
LiFe2Se
data_[Li1Fe2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7570] _cell_length_b [4.5362] _cell_length_c [4.4347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiFe2Se] _chemical_formula_sum '[Li1 Fe2 Se1]' _cell_volume [55.4594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.0000 1 Fe Fe1 2 0.2921 0.0000 0.2414 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001444880
RbMnReRu2
data_[Rb1Mn1Re1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7306] _cell_length_b [4.7306] _cell_length_c [5.5517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMnReRu2] _chemical_formula_sum '[Rb1 Mn1 Re1 Ru2]' _cell_volume [124.2377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005872851
Nd4Sm2Dy
data_[Nd8Sm4Dy2] 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 [P2/m] _cell_length_a [7.0554] _cell_length_b [10.5008] _cell_length_c [7.0667] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4Sm2Dy] _chemical_formula_sum '[Nd8 Sm4 Dy2]' _cell_volume [499.4460] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1904 0.2122 0.7282 1 Nd Nd1 4 0.3103 0.2832 0.2677 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Sm Sm3 1 0.0000 0.5000 0.0000 1 Sm Sm4 1 0.0000 0.5000 0.5000 1 Sm Sm5 1 0.5000 0.5000 0.0000 1 Dy Dy6 1 0.5000 0.0000 0.0000 1 Dy Dy7 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004509280
Ho2Cu3Ge4Au
data_[Ho2Cu3Ge4Au1] 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 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1747] _cell_length_b [4.1747] _cell_length_c [10.2337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ho2Cu3Ge4Au] _chemical_formula_sum '[Ho2 Cu3 Ge4 Au1]' _cell_volume [178.3586] _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 2 0.0000 0.5000 0.7467 1 Cu Cu1 2 0.0000 0.5000 0.3715 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 Ge Ge3 2 0.0000 0.5000 0.1440 1 Ge Ge4 1 0.0000 0.0000 0.5000 1 Ge Ge5 1 0.5000 0.5000 0.5000 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002248903
Ho3Al3Si2Rh
data_[Ho3Al3Si2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [P-62m] _cell_length_a [6.7943] _cell_length_b [6.7943] _cell_length_c [4.1711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho3Al3Si2Rh] _chemical_formula_sum '[Ho3 Al3 Si2 Rh1]' _cell_volume [166.7547] _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 0.5844 0.0000 1 Al Al1 3 0.0000 0.2352 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005772795
LiMg14Zn
data_[Li1Mg14Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4356] _cell_length_b [6.4356] _cell_length_c [8.5466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMg14Zn] _chemical_formula_sum '[Li1 Mg14 Zn1]' _cell_volume [353.9756] _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 Mg Mg1 8 0.2484 0.2484 0.2593 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Mg Mg3 2 0.0000 0.5000 0.5000 1 Mg Mg4 1 0.0000 0.0000 0.0000 1 Mg Mg5 1 0.5000 0.5000 0.0000 1 Zn Zn6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002604892
ZnSi3I
data_[Zn1Si3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8444] _cell_length_b [4.8444] _cell_length_c [4.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnSi3I] _chemical_formula_sum '[Zn1 Si3 I1]' _cell_volume [113.6881] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001451447
GaTcAg2P
data_[Ga1Tc1Ag2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0683] _cell_length_b [5.0683] _cell_length_c [4.7626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaTcAg2P] _chemical_formula_sum '[Ga1 Tc1 Ag2 P1]' _cell_volume [122.3405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003589464
Ac(H3Pt)4
data_[Ac2H24Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.1813] _cell_length_b [7.1813] _cell_length_c [7.1813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac(H3Pt)4] _chemical_formula_sum '[Ac2 H24 Pt8]' _cell_volume [370.3440] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 H H1 24 0.0000 0.2633 0.2633 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
OQMD
909781
ReBPb
data_[Re4B4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7750] _cell_length_b [5.7750] _cell_length_c [5.7750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReBPb] _chemical_formula_sum '[Re4 B4 Pb4]' _cell_volume [192.6001] _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 [ Re Re0 4 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004690711
Pu3Tl3HgSe8
data_[Pu6Tl6Hg2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1160] _cell_length_b [8.6059] _cell_length_c [8.9474] _cell_angle_alpha [90.0000] _cell_angle_beta [120.9866] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu3Tl3HgSe8] _chemical_formula_sum '[Pu6 Tl6 Hg2 Se16]' _cell_volume [931.8242] _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 [ Pu Pu0 4 0.2500 0.2500 0.0000 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 Hg Hg4 2 0.0000 0.0000 0.0000 1 Se Se5 8 0.0197 0.2780 0.7820 1 Se Se6 4 0.2180 0.0000 0.1906 1 Se Se7 4 0.2377 0.5000 0.2062 1 ]
OQMD
360757
MgSc2Ta
data_[Mg4Sc8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9170] _cell_length_b [6.9170] _cell_length_c [6.9170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgSc2Ta] _chemical_formula_sum '[Mg4 Sc8 Ta4]' _cell_volume [330.9497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006039945
ErPa3Ge4
data_[Er2Pa6Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.2283] _cell_length_b [11.6776] _cell_length_c [4.1500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ErPa3Ge4] _chemical_formula_sum '[Er2 Pa6 Ge8]' _cell_volume [398.7618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.0000 1 Pa Pa2 2 0.0000 0.5000 0.5000 1 Ge Ge3 4 0.0000 0.2508 0.5000 1 Ge Ge4 4 0.2471 0.5000 0.0000 1 ]
ALEX_PBE
agm002371842
Pu2Fe3
data_[Pu4Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2604] _cell_length_b [4.4082] _cell_length_c [5.0752] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Fe3] _chemical_formula_sum '[Pu4 Fe6]' _cell_volume [145.5848] _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 [ Pu Pu0 4 0.1777 0.0000 0.6663 1 Fe Fe1 4 0.0028 0.5000 0.2523 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001350932
NaTmTlAg
data_[Na4Tm4Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2737] _cell_length_b [7.2737] _cell_length_c [7.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTmTlAg] _chemical_formula_sum '[Na4 Tm4 Tl4 Ag4]' _cell_volume [384.8221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002829731
FeCuOs2
data_[Fe4Cu4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9738] _cell_length_b [6.9738] _cell_length_c [4.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeCuOs2] _chemical_formula_sum '[Fe4 Cu4 Os8]' _cell_volume [235.2058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.1925 0.2500 0.1250 1 ]
MP
mp-1209545
Sm23Mg4Rh7
data_[Sm46Mg8Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.9487] _cell_length_b [9.9487] _cell_length_c [22.4204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Sm23Mg4Rh7] _chemical_formula_sum '[Sm46 Mg8 Rh14]' _cell_volume [1921.8059] _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 6 0.0805 0.5402 0.5849 1 Sm Sm1 6 0.0840 0.5420 0.8564 1 Sm Sm2 6 0.1285 0.2570 0.1348 1 Sm Sm3 6 0.2055 0.4109 0.2818 1 Sm Sm4 6 0.2081 0.4163 0.7191 1 Sm Sm5 6 0.2082 0.4163 0.4482 1 Sm Sm6 6 0.2104 0.4208 0.9910 1 Sm Sm7 2 0.0000 0.0000 0.5000 1 Sm Sm8 2 0.3333 0.6667 0.1450 1 Mg Mg9 6 0.1059 0.2117 0.8628 1 Mg Mg10 2 0.0000 0.0000 0.2503 1 Rh Rh11 6 0.0422 0.5211 0.2096 1 Rh Rh12 6 0.1435 0.2870 0.5638 1 Rh Rh13 2 0.3333 0.6667 0.3639 1 ]
OQMD
1077435
LaZrPO
data_[La2Zr2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1549] _cell_length_b [4.1549] _cell_length_c [8.4903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaZrPO] _chemical_formula_sum '[La2 Zr2 P2 O2]' _cell_volume [146.5724] _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 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0968 1 P P2 2 0.0000 0.5000 0.7480 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002428404
Sr3PtC
data_[Sr3Pt1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2582] _cell_length_b [5.2582] _cell_length_c [5.2582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3PtC] _chemical_formula_sum '[Sr3 Pt1 C1]' _cell_volume [145.3784] _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 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003286838
Tb3Co2
data_[Tb6Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8652] _cell_length_b [6.1299] _cell_length_c [9.3994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb3Co2] _chemical_formula_sum '[Tb6 Co4]' _cell_volume [222.7000] _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 0.0000 0.5000 0.3074 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.1856 0.0000 1 ]
ALEX_PBE
agm004306905
LaMg2Si
data_[La2Mg4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0781] _cell_length_b [4.3916] _cell_length_c [11.5865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaMg2Si] _chemical_formula_sum '[La2 Mg4 Si2]' _cell_volume [207.5109] _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 0.5000 0.0000 0.6087 1 Mg Mg1 2 0.0000 0.0000 0.9046 1 Mg Mg2 2 0.5000 0.0000 0.3207 1 Si Si3 2 0.0000 0.0000 0.1646 1 ]
ALEX_PBE
agm004563852
BaNa2(ZnS2)2
data_[Ba2Na4Zn4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6380] _cell_length_b [4.1166] _cell_length_c [10.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [129.6251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaNa2(ZnS2)2] _chemical_formula_sum '[Ba2 Na4 Zn4 S8]' _cell_volume [461.1347] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Na Na1 4 0.1593 0.0000 0.7720 1 Zn Zn2 4 0.1469 0.5000 0.3613 1 S S3 4 0.0692 0.5000 0.8499 1 S S4 4 0.2449 0.5000 0.6404 1 ]
ALEX_SCAN
agm003267080
Ni5Ir4
data_[Ni10Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6750] _cell_length_b [7.6750] _cell_length_c [3.7053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ni5Ir4] _chemical_formula_sum '[Ni10 Ir8]' _cell_volume [218.2623] _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 8 0.1653 0.8347 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.0000 0.3270 0.0000 1 ]
ALEX_PBE
agm004614908
Cs3Nd(TmTe3)2
data_[Cs6Nd2Tm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9119] _cell_length_b [13.7043] _cell_length_c [9.3042] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Nd(TmTe3)2] _chemical_formula_sum '[Cs6 Nd2 Tm4 Te12]' _cell_volume [967.3563] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1638 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.3330 0.0000 1 Te Te4 8 0.2353 0.1718 0.1902 1 Te Te5 4 0.2194 0.5000 0.1890 1 ]
ALEX_PBE
agm006182332
In4Br
data_[In4Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9038] _cell_length_b [5.9038] _cell_length_c [5.9038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In4Br] _chemical_formula_sum '[In4 Br1]' _cell_volume [205.7745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005192860
PrTlHgPb
data_[Pr1Tl1Hg1Pb1] 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 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7413] _cell_length_b [4.7917] _cell_length_c [4.9379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PrTlHgPb] _chemical_formula_sum '[Pr1 Tl1 Hg1 Pb1]' _cell_volume [112.1842] _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 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.0000 0.5000 1 Hg Hg2 1 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004660262
Pm3Dy6Er2Tm
data_[Pm6Dy12Er4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1662] _cell_length_b [10.6733] _cell_length_c [11.7824] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Dy6Er2Tm] _chemical_formula_sum '[Pm6 Dy12 Er4 Tm2]' _cell_volume [763.6383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1667 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Dy Dy2 8 0.2486 0.1666 0.2460 1 Dy Dy3 4 0.2490 0.5000 0.2459 1 Er Er4 4 0.0000 0.3334 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003570160
Sr3AgSn6
data_[Sr9Ag3Sn18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.8672] _cell_length_b [13.8672] _cell_length_c [6.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3AgSn6] _chemical_formula_sum '[Sr9 Ag3 Sn18]' _cell_volume [1122.9401] _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 [ Sr Sr0 9 0.0000 0.5000 0.0000 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Sn Sn2 18 0.0798 0.1595 0.6977 1 ]
ALEX_PBE
agm004775042
HoTi2NiN4
data_[Ho4Ti8Ni4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0900] _cell_length_b [10.4413] _cell_length_c [10.5729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoTi2NiN4] _chemical_formula_sum '[Ho4 Ti8 Ni4 N16]' _cell_volume [341.1187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.1123 0.7500 1 Ti Ti1 8 0.0000 0.3684 0.5494 1 Ni Ni2 4 0.0000 0.1519 0.2500 1 N N3 8 0.0000 0.2693 0.1105 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4494 0.7500 1 ]
ALEX_PBE
agm005032177
La3TlTeBr
data_[La6Tl2Te2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6335] _cell_length_b [4.4874] _cell_length_c [10.9268] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La3TlTeBr] _chemical_formula_sum '[La6 Tl2 Te2 Br2]' _cell_volume [394.4855] _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 0.0660 0.7500 0.2701 1 La La1 2 0.2488 0.7500 0.0305 1 La La2 2 0.3652 0.2500 0.5824 1 Tl Tl3 2 0.0896 0.7500 0.5922 1 Te Te4 2 0.3488 0.2500 0.2752 1 Br Br5 2 0.3455 0.2500 0.8765 1 ]
ALEX_PBE
agm003775179
CaTbPm6
data_[Ca1Tb1Pm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1737] _cell_length_b [5.1737] _cell_length_c [10.3580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTbPm6] _chemical_formula_sum '[Ca1 Tb1 Pm6]' _cell_volume [277.2530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Pm Pm2 4 0.0000 0.5000 0.2570 1 Pm Pm3 1 0.5000 0.5000 0.0000 1 Pm Pm4 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-603059
MnB2
data_[Mn1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.6881] _cell_length_b [2.6944] _cell_length_c [2.8976] _cell_angle_alpha [92.5446] _cell_angle_beta [103.8863] _cell_angle_gamma [101.3251] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MnB2] _chemical_formula_sum '[Mn1 B2]' _cell_volume [19.8845] _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 0.0789 0.2535 0.0884 1 B B1 1 0.2925 0.8033 0.6326 1 B B2 1 0.7372 0.7571 0.4634 1 ]
QE_TB
JQE-383005
CrIn2
data_[Cr1In2] 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 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.8918] _cell_length_b [2.8918] _cell_length_c [6.6453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CrIn2] _chemical_formula_sum '[Cr1 In2]' _cell_volume [48.1254] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 In In1 2 0.3333 0.6667 0.3043 1 ]