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CIF
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761
8.78k
NOMAD
twuf6art-zU_lD0Re2WzOpSIgjPL
BaZr2Ir
data_[Ba2Zr4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2326] _cell_length_b [4.2326] _cell_length_c [10.3093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaZr2Ir] _chemical_formula_sum '[Ba2 Zr4 Ir2]' _cell_volume [184.6891] _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 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.7500 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
OQMD
889933
HoTiNi
data_[Ho4Ti4Ni4] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2144] _cell_length_b [6.2144] _cell_length_c [6.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoTiNi] _chemical_formula_sum '[Ho4 Ti4 Ni4]' _cell_volume [239.9871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
lDGeXnJQDDQgYUJ8CEXhiMLJDZGu
LiPbBr2
data_[Li2Pb2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2956] _cell_length_b [3.5827] _cell_length_c [6.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiPbBr2] _chemical_formula_sum '[Li2 Pb2 Br4]' _cell_volume [270.9710] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0686 0.5000 0.4962 1 Pb Pb1 2 0.2431 0.5000 0.1281 1 Br Br2 2 0.2085 0.0000 0.6578 1 Br Br3 2 0.4799 0.5000 0.2180 1 ]
OQMD
558376
Zr2InRu
data_[Zr8In4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8158] _cell_length_b [6.8158] _cell_length_c [6.8158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2InRu] _chemical_formula_sum '[Zr8 In4 Ru4]' _cell_volume [316.6353] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
K18u6sHKyD5l9DvrN0diISd7cJaQ
SrMnVGa
data_[Sr4Mn4V4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4927] _cell_length_b [6.4927] _cell_length_c [6.4927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrMnVGa] _chemical_formula_sum '[Sr4 Mn4 V4 Ga4]' _cell_volume [273.6991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
aLO6S0etKPsgpg4fytg-uGRYH8DG
KCr2Te
data_[K1Cr2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0141] _cell_length_b [4.4953] _cell_length_c [7.0586] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0007] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KCr2Te] _chemical_formula_sum '[K1 Cr2 Te1]' _cell_volume [125.4349] _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 0.5007 0.0000 0.5319 1 Cr Cr1 1 0.1848 0.0000 0.0467 1 Cr Cr2 1 0.7007 0.5000 0.1025 1 Te Te3 1 0.1138 0.5000 0.8189 1 ]
OQMD
418222
Ba2LiTb
data_[Ba8Li4Tb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7917] _cell_length_b [8.7917] _cell_length_c [8.7917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2LiTb] _chemical_formula_sum '[Ba8 Li4 Tb4]' _cell_volume [679.5405] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Tb Tb2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
uGrz-Vs1ypnEvwfa3ScqsvZ1pHyC
ScAsOs2
data_[Sc1As1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3500] _cell_length_b [4.3500] _cell_length_c [3.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAsOs2] _chemical_formula_sum '[Sc1 As1 Os2]' _cell_volume [60.9430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
HqRv01u5fxG9wu9cz5s4xMFcTeDj
KGe2Ru
data_[K2Ge4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8866] _cell_length_b [6.2689] _cell_length_c [10.4142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KGe2Ru] _chemical_formula_sum '[K2 Ge4 Ru2]' _cell_volume [188.4534] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.1923 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
OQMD
454245
ZnIn2Ag
data_[Zn4In8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9874] _cell_length_b [6.9874] _cell_length_c [6.9874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnIn2Ag] _chemical_formula_sum '[Zn4 In8 Ag4]' _cell_volume [341.1526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
9wZub0fVuHl2zXh-438F1J1Hwcq-
La2Pd
data_[La8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4065] _cell_length_b [5.1593] _cell_length_c [9.2403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La2Pd] _chemical_formula_sum '[La8 Pd4]' _cell_volume [353.0955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0079 0.2500 0.1674 1 La La1 4 0.1442 0.2500 0.5930 1 Pd Pd2 4 0.2402 0.2500 0.9121 1 ]
OQMD
439201
CeEr2Mn
data_[Ce4Er8Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3181] _cell_length_b [7.3181] _cell_length_c [7.3181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeEr2Mn] _chemical_formula_sum '[Ce4 Er8 Mn4]' _cell_volume [391.9146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
H3mlXyQYIMlgCWFsmJVu4ZMMPlAT
InTcW4
data_[In4Tc4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4846] _cell_length_b [7.4846] _cell_length_c [7.4846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InTcW4] _chemical_formula_sum '[In4 Tc4 W16]' _cell_volume [419.2879] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1242 0.1242 0.3758 1 ]
NOMAD
XFfpH4q8CN3oT9XBpoOyqXOEIpMl
Ni2SnRu
data_[Ni6Sn3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8594] _cell_length_b [2.8594] _cell_length_c [24.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ni2SnRu] _chemical_formula_sum '[Ni6 Sn3 Ru3]' _cell_volume [175.7852] _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 [ Ni Ni0 6 0.0000 0.0000 0.2477 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1380886
KTbMnS3
data_[K2Tb2Mn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.5833] _cell_length_b [4.0759] _cell_length_c [9.5496] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KTbMnS3] _chemical_formula_sum '[K2 Tb2 Mn2 S6]' _cell_volume [320.0556] _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 0.2154 0.2500 0.7392 1 Tb Tb1 2 0.3282 0.7500 0.3616 1 Mn Mn2 2 0.0860 0.2500 0.1106 1 S S3 2 0.1054 0.2500 0.3573 1 S S4 2 0.2022 0.7500 0.0427 1 S S5 2 0.4620 0.7500 0.6541 1 ]
NOMAD
OJt5Y07cFu202cim9Tj_gxTE6F7F
CrSnRu4
data_[Cr4Sn4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2089] _cell_length_b [7.2089] _cell_length_c [7.2089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSnRu4] _chemical_formula_sum '[Cr4 Sn4 Ru16]' _cell_volume [374.6387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Ru Ru2 16 0.1252 0.3748 0.1252 1 ]
NOMAD
fYgXoyK9POioXMv95lHAX0WQLVMS
SiHgW2
data_[Si1Hg1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1857] _cell_length_b [4.5016] _cell_length_c [4.6477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SiHgW2] _chemical_formula_sum '[Si1 Hg1 W2]' _cell_volume [66.6527] _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 [ Si Si0 1 0.0000 0.5000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.0000 0.5000 1 ]
NOMAD
BZpcHeZN1QJvWCEqjAmhwkSpBO-_
OsW5
data_[Os1W5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [4.8311] _cell_length_b [4.8311] _cell_length_c [4.7690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [OsW5] _chemical_formula_sum '[Os1 W5]' _cell_volume [96.3948] _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 [ Os Os0 1 0.0000 0.0000 0.5000 1 W W1 3 0.0000 0.6702 0.0000 1 W W2 2 0.3333 0.6667 0.5000 1 ]
OQMD
1387551
K2SrCl4
data_[K4Sr2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5711] _cell_length_b [5.5711] _cell_length_c [16.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2SrCl4] _chemical_formula_sum '[K4 Sr2 Cl8]' _cell_volume [503.3193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3586 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.1743 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
NOMAD
mThvzZXPnJYJLL3BQF6z-ZhJNIcL
Pt2PbCl
data_[Pt8Pb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7573] _cell_length_b [6.7573] _cell_length_c [6.7573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pt2PbCl] _chemical_formula_sum '[Pt8 Pb4 Cl4]' _cell_volume [308.5470] _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 Pb Pb1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
321159
NaAs3
data_[Na2As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1631] _cell_length_b [6.1631] _cell_length_c [5.2867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaAs3] _chemical_formula_sum '[Na2 As6]' _cell_volume [173.9069] _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 0.3333 0.6667 0.7500 1 As As1 6 0.1424 0.8576 0.2500 1 ]
NOMAD
hGCUTCJw7I8NGHdihqE4eP7dQKEt
KSr2Ag
data_[K2Sr4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1186] _cell_length_b [6.0968] _cell_length_c [14.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KSr2Ag] _chemical_formula_sum '[K2 Sr4 Ag2]' _cell_volume [353.3021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.1915 1 Sr Sr1 2 0.0000 0.0000 0.0048 1 Sr Sr2 2 0.0000 0.5000 0.8139 1 Ag Ag3 2 0.0000 0.0000 0.4898 1 ]
OQMD
900641
KDySi
data_[K4Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9866] _cell_length_b [6.9866] _cell_length_c [6.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KDySi] _chemical_formula_sum '[K4 Dy4 Si4]' _cell_volume [341.0384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
NOMAD
S0drcfp1JTfhnp8aYQ-fx6t24Rc_
Mg3Pd4
data_[Mg3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2586] _cell_length_b [5.2586] _cell_length_c [4.9673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mg3Pd4] _chemical_formula_sum '[Mg3 Pd4]' _cell_volume [118.9570] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.5000 0.0000 1 Pd Pd1 2 0.0000 0.0000 0.2536 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 ]
OQMD
1570052
MgPb3S2
data_[Mg1Pb3S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8921] _cell_length_b [3.8921] _cell_length_c [12.3584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MgPb3S2] _chemical_formula_sum '[Mg1 Pb3 S2]' _cell_volume [162.1305] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.3333 0.6667 0.8080 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 S S3 2 0.3333 0.6667 0.3439 1 ]
MP
mp-979074
TmO3
data_[Tm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5190] _cell_length_b [5.5190] _cell_length_c [5.5190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmO3] _chemical_formula_sum '[Tm4 O12]' _cell_volume [168.1041] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 O O1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1255602
BaCeTe3Au
data_[Ba4Ce4Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5642] _cell_length_b [15.2363] _cell_length_c [11.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaCeTe3Au] _chemical_formula_sum '[Ba4 Ce4 Te12 Au4]' _cell_volume [820.5600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2450 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.0000 0.3557 0.5592 1 Te Te3 4 0.0000 0.0808 0.7500 1 Au Au4 4 0.0000 0.4657 0.7500 1 ]
OQMD
655269
Hg(AuF6)2
data_[Hg4Au8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.8945] _cell_length_b [9.0442] _cell_length_c [9.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Hg(AuF6)2] _chemical_formula_sum '[Hg4 Au8 F48]' _cell_volume [733.5238] _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 [ Hg Hg0 4 0.0000 0.0941 0.7500 1 Au Au1 8 0.2353 0.3501 0.5054 1 F F2 8 0.0813 0.3050 0.3663 1 F F3 8 0.0953 0.4605 0.6233 1 F F4 8 0.0968 0.1062 0.1357 1 F F5 8 0.1166 0.2674 0.8957 1 F F6 8 0.2036 0.1758 0.6249 1 F F7 8 0.2099 0.0154 0.3816 1 ]
NOMAD
riQtESp0ia76Mhj4c7iQujc7uUFx
Al2InAu
data_[Al4In2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9200] _cell_length_b [4.8062] _cell_length_c [11.3840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Al2InAu] _chemical_formula_sum '[Al4 In2 Au2]' _cell_volume [159.7671] _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 0.0367 1 Al Al1 2 0.0000 0.5000 0.7754 1 In In2 2 0.0000 0.5000 0.2157 1 Au Au3 2 0.0000 0.0000 0.4722 1 ]
OQMD
1111927
CdFeHg2
data_[Cd4Fe4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8038] _cell_length_b [6.8038] _cell_length_c [6.8038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdFeHg2] _chemical_formula_sum '[Cd4 Fe4 Hg8]' _cell_volume [314.9578] _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 Fe Fe1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1114521
Rb2AlInI6
data_[Rb8Al4In4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1489] _cell_length_b [12.1489] _cell_length_c [12.1489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2AlInI6] _chemical_formula_sum '[Rb8 Al4 In4 I24]' _cell_volume [1793.1422] _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 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2299 1 ]
NOMAD
IiXzgqwL2UEO23QjDJ1bcHsGkj6i
TiFe2Cl
data_[Ti2Fe4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2296] _cell_length_b [2.9299] _cell_length_c [4.1995] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2764] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TiFe2Cl] _chemical_formula_sum '[Ti2 Fe4 Cl2]' _cell_volume [113.4747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Fe Fe1 4 0.2300 0.0000 0.2151 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
CrfOWKAqP8IDiqXdT33WC0QPSj84
LaNiCl2
data_[La1Ni1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4217] _cell_length_b [4.4217] _cell_length_c [4.0307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNiCl2] _chemical_formula_sum '[La1 Ni1 Cl2]' _cell_volume [78.8052] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
aqIzxJNSSK60LlyRpBX80_BYaiW9
ScBeCdPd
data_[Sc4Be4Cd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4079] _cell_length_b [6.4079] _cell_length_c [6.4079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScBeCdPd] _chemical_formula_sum '[Sc4 Be4 Cd4 Pd4]' _cell_volume [263.1203] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
inBZ-9piZJ01EslOfZ0pmD-NMlBz
CuHg2Au
data_[Cu2Hg4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.5419] _cell_length_b [3.0006] _cell_length_c [4.5588] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6309] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CuHg2Au] _chemical_formula_sum '[Cu2 Hg4 Au2]' _cell_volume [161.5934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.2465 0.0000 0.7566 1 Hg Hg1 2 0.2464 0.5000 0.2537 1 Hg Hg2 2 0.4495 0.5000 0.9435 1 Au Au3 2 0.0576 0.5000 0.5462 1 ]
NOMAD
QMdBc6agVh_HtVLRUf0OJEgRaZJK
Zr5W
data_[Zr5W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3539] _cell_length_b [3.3539] _cell_length_c [11.6640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr5W] _chemical_formula_sum '[Zr5 W1]' _cell_volume [131.2040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.1396 1 Zr Zr1 2 0.5000 0.5000 0.3201 1 Zr Zr2 1 0.0000 0.0000 0.5000 1 W W3 1 0.5000 0.5000 0.0000 1 ]
NOMAD
2g2Crdeitv5FPl_tm5U6sJ13OlwH
TiCoNi2
data_[Ti1Co1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6217] _cell_length_b [3.5957] _cell_length_c [5.0591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TiCoNi2] _chemical_formula_sum '[Ti1 Co1 Ni2]' _cell_volume [47.6921] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.2380 1 ]
NOMAD
g_U5IHTMUJQTJFC4VkMSIohYRQjW
SrSn2Pb
data_[Sr2Sn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9903] _cell_length_b [9.5962] _cell_length_c [3.6709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrSn2Pb] _chemical_formula_sum '[Sr2 Sn4 Pb2]' _cell_volume [246.2430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.2500 0.2500 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 ]
OQMD
530995
Ta2TiBe
data_[Ta8Ti4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2982] _cell_length_b [6.2982] _cell_length_c [6.2982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2TiBe] _chemical_formula_sum '[Ta8 Ti4 Be4]' _cell_volume [249.8361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
OFZ9wGv1jXQOxqeQdAl1evH_sJY3
K2Si
data_[K16Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.1677] _cell_length_b [9.1677] _cell_length_c [16.4150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K2Si] _chemical_formula_sum '[K16 Si8]' _cell_volume [1194.7986] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.5000 0.0000 1 K K1 6 0.1303 0.2606 0.7500 1 K K2 4 0.3333 0.6667 0.6410 1 Si Si3 4 0.0000 0.0000 0.0663 1 Si Si4 4 0.3333 0.6667 0.3167 1 ]
NOMAD
mMBez9veJWUKxNTCduaOHNZ3CzS-
VTcPb
data_[V1Tc1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1358] _cell_length_b [3.1358] _cell_length_c [6.7785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [VTcPb] _chemical_formula_sum '[V1 Tc1 Pb1]' _cell_volume [57.7232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.3333 0.6667 0.6160 1 Tc Tc1 1 0.6667 0.3333 0.3854 1 Pb Pb2 1 0.0000 0.0000 0.9986 1 ]
NOMAD
JqYuxk4-NkwfqTdMrakLQrb2TNo7
MgTiOsRh
data_[Mg4Ti4Os4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2030] _cell_length_b [6.2030] _cell_length_c [6.2030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTiOsRh] _chemical_formula_sum '[Mg4 Ti4 Os4 Rh4]' _cell_volume [238.6737] _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 Ti Ti1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
OQMD
760490
ThZn
data_[Th4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.1173] _cell_length_b [7.3275] _cell_length_c [5.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ThZn] _chemical_formula_sum '[Th4 Zn4]' _cell_volume [194.6271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.5000 0.2810 0.1001 1 Th Th1 1 0.0000 0.0000 0.0859 1 Th Th2 1 0.5000 0.0000 0.5939 1 Zn Zn3 2 0.0000 0.2843 0.5775 1 Zn Zn4 1 0.0000 0.5000 0.0295 1 Zn Zn5 1 0.5000 0.5000 0.6022 1 ]
MP
mp-13156
HfAg
data_[Hf2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.4452] _cell_length_b [3.4452] _cell_length_c [6.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HfAg] _chemical_formula_sum '[Hf2 Ag2]' _cell_volume [79.0199] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.8600 1 Ag Ag1 2 0.0000 0.5000 0.3829 1 ]
NOMAD
8lfJMfmp2wL1OIDW-B8syf16I4xX
CuSnPb2
data_[Cu2Sn2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.5691] _cell_length_b [4.9973] _cell_length_c [8.8341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CuSnPb2] _chemical_formula_sum '[Cu2 Sn2 Pb4]' _cell_volume [201.7078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.2660 1 Sn Sn1 2 0.0000 0.0000 0.4437 1 Pb Pb2 2 0.0000 0.0000 0.0500 1 Pb Pb3 2 0.0000 0.5000 0.7403 1 ]
NOMAD
3wIRAm0pJ6USWjt_QeDqGM_HyGR2
FeGeAu
data_[Fe2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9276] _cell_length_b [3.8791] _cell_length_c [8.4353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [FeGeAu] _chemical_formula_sum '[Fe2 Ge2 Au2]' _cell_volume [95.7927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.6673 1 Ge Ge1 2 0.0000 0.0000 0.3280 1 Au Au2 2 0.0000 0.0000 0.0047 1 ]
OQMD
742544
CrSiPt2
data_[Cr4Si4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1771] _cell_length_b [6.1771] _cell_length_c [6.1771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSiPt2] _chemical_formula_sum '[Cr4 Si4 Pt8]' _cell_volume [235.6962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
t8hlyV6bBP1d1RscLAXUaNZcYy35
Y2ScMn
data_[Y2Sc1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8536] _cell_length_b [4.8536] _cell_length_c [3.9190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2ScMn] _chemical_formula_sum '[Y2 Sc1 Mn1]' _cell_volume [92.3211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
mqSPrvHgQ325n8mAm6y3joe-NlGC
CaZr2Nb
data_[Ca1Zr2Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.1379] _cell_length_b [4.9439] _cell_length_c [6.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaZr2Nb] _chemical_formula_sum '[Ca1 Zr2 Nb1]' _cell_volume [98.6341] _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 0.0605 0.0000 0.5141 1 Zr Zr1 1 0.4353 0.5000 0.1984 1 Zr Zr2 1 0.9055 0.0000 0.9935 1 Nb Nb3 1 0.5986 0.5000 0.7940 1 ]
OQMD
454231
LaIn2Rh
data_[La4In8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0953] _cell_length_b [7.0953] _cell_length_c [7.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaIn2Rh] _chemical_formula_sum '[La4 In8 Rh4]' _cell_volume [357.1974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1750935
CsK2Er(PO4)2
data_[Cs1K2Er1P2O8] 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 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6151] _cell_length_b [5.6151] _cell_length_c [7.9231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsK2Er(PO4)2] _chemical_formula_sum '[Cs1 K2 Er1 P2 O8]' _cell_volume [216.3415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 K K1 2 0.3333 0.6667 0.7486 1 Er Er2 1 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.2661 1 O O4 6 0.1829 0.3657 0.3347 1 O O5 2 0.3333 0.6667 0.0745 1 ]
NOMAD
sJr_K2ShTq0zIEH4KDR51odoUE6z
LiNi2Pb
data_[Li2Ni4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9419] _cell_length_b [3.9419] _cell_length_c [7.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiNi2Pb] _chemical_formula_sum '[Li2 Ni4 Pb2]' _cell_volume [114.1837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
skX7raVdH3xUXHBM2I2lkehSs3HG
Y2InSe
data_[Y4In2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0316] _cell_length_b [5.0316] _cell_length_c [8.0429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2InSe] _chemical_formula_sum '[Y4 In2 Se2]' _cell_volume [203.6202] _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 0.5000 0.2500 1 In In1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
OQMD
438076
CsEr2Si
data_[Cs4Er8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4625] _cell_length_b [7.4625] _cell_length_c [7.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsEr2Si] _chemical_formula_sum '[Cs4 Er8 Si4]' _cell_volume [415.5704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
bzdVoDzKQkVMA6scy6z-cmMCRYbk
SnAsPb2
data_[Sn2As2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6045] _cell_length_b [10.7165] _cell_length_c [3.3231] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SnAsPb2] _chemical_formula_sum '[Sn2 As2 Pb4]' _cell_volume [221.7860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.0000 1 ]
NOMAD
EypnIuT48A3zv27afqpiAiUidWMh
Zn2GeCl
data_[Zn8Ge4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7931] _cell_length_b [6.7931] _cell_length_c [6.7931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn2GeCl] _chemical_formula_sum '[Zn8 Ge4 Cl4]' _cell_volume [313.4765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
OQMD
483255
Zn2GeSb
data_[Zn8Ge4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8108] _cell_length_b [6.8108] _cell_length_c [6.8108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2GeSb] _chemical_formula_sum '[Zn8 Ge4 Sb4]' _cell_volume [315.9292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
1bPTFZ2Oh5KUiuY7pVDSCJNLLF9u
LaCo2Mo
data_[La1Co2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7526] _cell_length_b [4.7526] _cell_length_c [2.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCo2Mo] _chemical_formula_sum '[La1 Co2 Mo1]' _cell_volume [65.2705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
NOMAD
1r7CNynLlYD8TbQnr_E7aIZORPd3
NiHgPt2
data_[Ni1Hg1Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9207] _cell_length_b [2.9207] _cell_length_c [7.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHgPt2] _chemical_formula_sum '[Ni1 Hg1 Pt2]' _cell_volume [62.6625] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.2867 1 ]
NOMAD
aWU0UtncYKNdkgqho8jRUgmnjhI-
Cd2SiCl
data_[Cd2Si1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2176] _cell_length_b [5.2176] _cell_length_c [3.1145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2SiCl] _chemical_formula_sum '[Cd2 Si1 Cl1]' _cell_volume [84.7858] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
SSxnlIcmBxz9dBvutnRyf9Q9n3zn
KNi2Os
data_[K2Ni4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1961] _cell_length_b [2.6409] _cell_length_c [6.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KNi2Os] _chemical_formula_sum '[K2 Ni4 Os2]' _cell_volume [147.3845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ni Ni1 4 0.2375 0.5000 0.6476 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1551193
Fe2Te3Se
data_[Fe2Te3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1462] _cell_length_b [3.8149] _cell_length_c [6.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Fe2Te3Se] _chemical_formula_sum '[Fe2 Te3 Se1]' _cell_volume [120.4331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5051 0.0000 0.5062 1 Fe Fe1 1 0.9914 0.5000 0.9953 1 Te Te2 1 0.2287 0.5000 0.6412 1 Te Te3 1 0.2756 0.0000 0.1340 1 Te Te4 1 0.7750 0.5000 0.3621 1 Se Se5 1 0.7242 0.0000 0.8611 1 ]
MP
mp-1104061
H6Pd(NO)4
data_[H6Pd1N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1807] _cell_length_b [5.5957] _cell_length_c [6.5072] _cell_angle_alpha [90.7928] _cell_angle_beta [109.9348] _cell_angle_gamma [101.0560] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H6Pd(NO)4] _chemical_formula_sum '[H6 Pd1 N4 O4]' _cell_volume [173.4054] _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 [ H H0 2 0.0975 0.6255 0.7719 1 H H1 2 0.2278 0.7822 0.6006 1 H H2 2 0.4061 0.5949 0.7596 1 Pd Pd3 1 0.5000 0.0000 0.0000 1 N N4 2 0.2788 0.7170 0.7532 1 N N5 2 0.3007 0.8394 0.1986 1 O O6 2 0.1942 0.9624 0.2972 1 O O7 2 0.2862 0.6149 0.2222 1 ]
NOMAD
ik6wVGv0YVEeTdZU3LhXJB-zRpOq
HfCdRu2
data_[Hf2Cd2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8585] _cell_length_b [8.8530] _cell_length_c [2.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfCdRu2] _chemical_formula_sum '[Hf2 Cd2 Ru4]' _cell_volume [136.1684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.0000 1 ]
OQMD
1048831
BaPtSO
data_[Ba2Pt2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0396] _cell_length_b [4.0396] _cell_length_c [9.9641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaPtSO] _chemical_formula_sum '[Ba2 Pt2 S2 O2]' _cell_volume [162.5990] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.3551 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.8627 1 O O3 2 0.0000 0.5000 0.6084 1 ]
OQMD
513687
YbMnHg2
data_[Yb4Mn4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0541] _cell_length_b [7.0541] _cell_length_c [7.0541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbMnHg2] _chemical_formula_sum '[Yb4 Mn4 Hg8]' _cell_volume [351.0164] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
yQvv5ScUP4k___Xa_mWFyH_YvZxN
TiTlRh2
data_[Ti2Tl2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0671] _cell_length_b [6.7271] _cell_length_c [3.2541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TiTlRh2] _chemical_formula_sum '[Ti2 Tl2 Rh4]' _cell_volume [132.8120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.0000 1 ]
NOMAD
Obe8ZtIAqTNEaQRIhRFxkfqyeoIN
CaMg2W
data_[Ca1Mg2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8251] _cell_length_b [4.9898] _cell_length_c [6.1698] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1947] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaMg2W] _chemical_formula_sum '[Ca1 Mg2 W1]' _cell_volume [85.8577] _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 0.5000 1 Mg Mg1 2 0.2442 0.0000 0.2133 1 W W2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
xo3b7Y72H_cAFZDlswkPoUHK8UuY
MnNiP
data_[Mn2Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8874] _cell_length_b [3.8874] _cell_length_c [4.9931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnNiP] _chemical_formula_sum '[Mn2 Ni2 P2]' _cell_volume [65.3460] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.7500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.2500 1 ]
OQMD
361978
Sc2SbW
data_[Sc8Sb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7565] _cell_length_b [6.7565] _cell_length_c [6.7565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2SbW] _chemical_formula_sum '[Sc8 Sb4 W4]' _cell_volume [308.4302] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
WLonsApJoRxyywN0Fsq8Q2FzuEAM
LiRe
data_[Li2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.6070] _cell_length_b [2.6070] _cell_length_c [9.1615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiRe] _chemical_formula_sum '[Li2 Re2]' _cell_volume [62.2653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.3574 1 Re Re1 2 0.0000 0.5000 0.8789 1 ]
NOMAD
rCXlW8etlwMdmN1A-mS7nwPWU9GM
BaV2Bi
data_[Ba2V4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8667] _cell_length_b [10.4679] _cell_length_c [3.3472] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaV2Bi] _chemical_formula_sum '[Ba2 V4 Bi2]' _cell_volume [212.6120] _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 0.5000 1 V V1 4 0.2500 0.2500 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
oKQQzEmoEYzsi8uSeDlqlAmWFOjf
MgScTa2
data_[Mg1Sc1Ta2] 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 [Pm] _cell_length_a [2.9079] _cell_length_b [4.7510] _cell_length_c [5.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5944] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgScTa2] _chemical_formula_sum '[Mg1 Sc1 Ta2]' _cell_volume [80.4333] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5236 0.0000 0.4927 1 Sc Sc1 1 0.2040 0.5000 0.7675 1 Ta Ta2 1 0.7863 0.5000 0.2198 1 Ta Ta3 1 0.9861 0.0000 0.0199 1 ]
NOMAD
PvCSBRM4TcprQ-Ch8XiE4A9A4qZO
PIrRu4
data_[P4Ir4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1569] _cell_length_b [7.1569] _cell_length_c [7.1569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PIrRu4] _chemical_formula_sum '[P4 Ir4 Ru16]' _cell_volume [366.5912] _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 [ P P0 4 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1246 0.1246 0.3754 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 ]
OQMD
367489
Na2PmRh
data_[Na8Pm4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0661] _cell_length_b [7.0661] _cell_length_c [7.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2PmRh] _chemical_formula_sum '[Na8 Pm4 Rh4]' _cell_volume [352.8078] _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 8 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
OQMD
847419
PmCdTc
data_[Pm4Cd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7965] _cell_length_b [6.7965] _cell_length_c [6.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmCdTc] _chemical_formula_sum '[Pm4 Cd4 Tc4]' _cell_volume [313.9476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
OQMD
440604
GdU2Tc
data_[Gd4U8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0949] _cell_length_b [7.0949] _cell_length_c [7.0949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdU2Tc] _chemical_formula_sum '[Gd4 U8 Tc4]' _cell_volume [357.1418] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 U U1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
ok3TLGGC8eF6HL0Sb6wls2nm2obk
SiMo2Pt
data_[Si2Mo4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2202] _cell_length_b [4.4228] _cell_length_c [8.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SiMo2Pt] _chemical_formula_sum '[Si2 Mo4 Pt2]' _cell_volume [119.8620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.2421 1 Mo Mo1 2 0.0000 0.0000 0.9809 1 Mo Mo2 2 0.0000 0.5000 0.7510 1 Pt Pt3 2 0.0000 0.0000 0.5260 1 ]
NOMAD
7mv3iaNmoQjSp-jvOL2cHw8OOs8l
Mg3Zn7Cu2
data_[Mg9Zn21Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [25.4334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg3Zn7Cu2] _chemical_formula_sum '[Mg9 Zn21 Cu6]' _cell_volume [575.7822] _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 [ Mg Mg0 6 0.0000 0.0000 0.1443 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Zn Zn2 18 0.0020 0.5010 0.9184 1 Zn Zn3 3 -0.0000 -0.0000 0.5000 1 Cu Cu4 6 0.0000 0.0000 0.3333 1 ]
OQMD
450536
FeRh2Pb
data_[Fe4Rh8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3548] _cell_length_b [6.3548] _cell_length_c [6.3548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeRh2Pb] _chemical_formula_sum '[Fe4 Rh8 Pb4]' _cell_volume [256.6244] _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 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1562697
GdY(SiI)2
data_[Gd1Y1Si2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1336] _cell_length_b [4.1336] _cell_length_c [12.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [GdY(SiI)2] _chemical_formula_sum '[Gd1 Y1 Si2 I2]' _cell_volume [179.7310] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.6560 1 Y Y1 1 0.0000 0.0000 0.3445 1 Si Si2 1 0.3333 0.6667 0.5060 1 Si Si3 1 0.6667 0.3333 0.4919 1 I I4 1 0.3333 0.6667 0.1754 1 I I5 1 0.6667 0.3333 0.8262 1 ]
NOMAD
mABFXCc34VGPOEDhsX2PsV0lwQDo
Hf2NbZn
data_[Hf6Nb3Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1062] _cell_length_b [3.1062] _cell_length_c [28.5655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2NbZn] _chemical_formula_sum '[Hf6 Nb3 Zn3]' _cell_volume [238.6860] _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 [ Hf Hf0 3 0.0000 0.0000 0.0034 1 Hf Hf1 3 0.0000 0.0000 0.2484 1 Nb Nb2 3 0.0000 0.0000 0.4962 1 Zn Zn3 3 0.0000 0.0000 0.7520 1 ]
OQMD
494699
Dy2PaCu
data_[Dy8Pa4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2595] _cell_length_b [7.2595] _cell_length_c [7.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2PaCu] _chemical_formula_sum '[Dy8 Pa4 Cu4]' _cell_volume [382.5740] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
r0IEgBZN5Op3dhZjiLxv4oxhqllp
GaSiTc2
data_[Ga1Si1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1126] _cell_length_b [3.1126] _cell_length_c [5.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaSiTc2] _chemical_formula_sum '[Ga1 Si1 Tc2]' _cell_volume [55.5087] _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 0.5007 1 Tc Tc1 1 0.0000 0.0000 0.9707 1 Tc Tc2 1 0.5000 0.5000 0.2689 1 Si Si3 1 0.5000 0.5000 0.7598 1 ]
NOMAD
hpDpMvEcKwNjUiXgf7ekb4n5tvHT
Ti2Pb
data_[Ti64Pb32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.7133] _cell_length_b [12.7133] _cell_length_c [12.7133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ti2Pb] _chemical_formula_sum '[Ti64 Pb32]' _cell_volume [2054.8479] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 48 0.0000 0.0000 0.2805 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 Pb Pb2 32 0.1026 0.1026 0.8974 1 ]
NOMAD
UYjQFh9PqS4-cgMug89JZ1KG17uR
LaBeBr2
data_[La2Be2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7562] _cell_length_b [4.7562] _cell_length_c [8.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaBeBr2] _chemical_formula_sum '[La2 Be2 Br4]' _cell_volume [198.1429] _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 Be Be1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.5000 0.2500 1 ]
NOMAD
0DQ5BvBUp7K9u25kASPBHWof7dDp
MgC3
data_[Mg1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0606] _cell_length_b [3.0606] _cell_length_c [4.3954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgC3] _chemical_formula_sum '[Mg1 C3]' _cell_volume [41.1730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 C C1 2 0.0000 0.0000 0.1508 1 C C2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
euksj_RzHtWWeiRABx4JuHxtq1EQ
K4Na
data_[K8Na2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.0926] _cell_length_b [9.0926] _cell_length_c [9.0926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Na] _chemical_formula_sum '[K8 Na2]' _cell_volume [751.7413] _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 8 0.2500 0.2500 0.2500 1 Na Na1 2 0.0000 0.0000 0.0000 1 ]
NOMAD
PSgSIyfOe93joQyVhoN7Xl2lpgUL
MnCoAs
data_[Mn1Co1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9489] _cell_length_b [2.9489] _cell_length_c [5.6876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnCoAs] _chemical_formula_sum '[Mn1 Co1 As1]' _cell_volume [42.8331] _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 0.3333 0.6667 0.6519 1 Co Co1 1 0.6667 0.3333 0.3287 1 As As2 1 0.0000 0.0000 0.0194 1 ]
NOMAD
_61bfXeZaHDz3GJ4iqsWKcJAS5bB
HfZrAgSn
data_[Hf4Zr4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9633] _cell_length_b [6.9633] _cell_length_c [6.9633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrAgSn] _chemical_formula_sum '[Hf4 Zr4 Ag4 Sn4]' _cell_volume [337.6264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
8wkGqBnvAJtP4Bvrk-RS3SMwieOo
NaHf2Al
data_[Na3Hf6Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1720] _cell_length_b [3.1720] _cell_length_c [31.4922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaHf2Al] _chemical_formula_sum '[Na3 Hf6 Al3]' _cell_volume [274.4114] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4965 1 Hf Hf1 3 0.0000 0.0000 0.0015 1 Hf Hf2 3 0.0000 0.0000 0.2583 1 Al Al3 3 0.0000 0.0000 0.7437 1 ]
OQMD
1102710
NaTeAuO
data_[Na2Te2Au2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.4456] _cell_length_b [8.1967] _cell_length_c [6.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [NaTeAuO] _chemical_formula_sum '[Na2 Te2 Au2 O2]' _cell_volume [176.7984] _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 0.5000 0.0418 0.0310 1 Te Te1 2 0.5000 0.4806 0.0390 1 Au Au2 2 0.0000 0.2821 0.6523 1 O O3 2 0.0000 0.0564 0.7687 1 ]
NOMAD
5TsIsJ143S9rl6XfoUJGyxqP5ZA0
Ba2YB
data_[Ba4Y2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9413] _cell_length_b [4.9413] _cell_length_c [10.0671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ba2YB] _chemical_formula_sum '[Ba4 Y2 B2]' _cell_volume [245.8061] _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 Ba Ba1 2 0.0000 0.5000 0.7500 1 Y Y2 2 0.0000 0.0000 0.5000 1 B B3 2 0.0000 0.5000 0.2500 1 ]
NOMAD
anSF5tk2bMBnoSwhdFo7xEb7tuvc
TcPdPbAu
data_[Tc4Pd4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6110] _cell_length_b [6.6110] _cell_length_c [6.6110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcPdPbAu] _chemical_formula_sum '[Tc4 Pd4 Pb4 Au4]' _cell_volume [288.9337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
DKavWlDfVLUBzoKx6k4-IwlI0Kw4
FeAsPt
data_[Fe2As2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9103] _cell_length_b [3.8259] _cell_length_c [8.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [FeAsPt] _chemical_formula_sum '[Fe2 As2 Pt2]' _cell_volume [89.5519] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.6698 1 As As1 2 0.0000 0.0000 0.0013 1 Pt Pt2 2 0.0000 0.0000 0.3289 1 ]
NOMAD
u-ZAsIVHAQIw0o6pJljjWEFdmdVK
MgScP
data_[Mg4Sc4P4] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1476] _cell_length_b [6.1476] _cell_length_c [6.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgScP] _chemical_formula_sum '[Mg4 Sc4 P4]' _cell_volume [232.3338] _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 4 0.0000 0.0000 0.0000 1 P P2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1359479
SrPrTe3Au
data_[Sr2Pr2Te6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6563] _cell_length_b [4.4464] _cell_length_c [10.6282] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0649] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrPrTe3Au] _chemical_formula_sum '[Sr2 Pr2 Te6 Au2]' _cell_volume [396.8036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2272 0.2500 0.7883 1 Pr Pr1 2 0.3090 0.7500 0.3312 1 Te Te2 2 0.0532 0.2500 0.3473 1 Te Te3 2 0.2718 0.7500 0.0300 1 Te Te4 2 0.4202 0.7500 0.6457 1 Au Au5 2 0.0960 0.2500 0.0952 1 ]
NOMAD
14gc-UhnXcl8aOkoscCbwAtIl3-S
TlGeOs2
data_[Tl4Ge4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5053] _cell_length_b [6.5053] _cell_length_c [6.5053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlGeOs2] _chemical_formula_sum '[Tl4 Ge4 Os8]' _cell_volume [275.3023] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
3aMgAX2I9Qm2YTIoaH0jCY__zipu
TlReGe2
data_[Tl1Re1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3600] _cell_length_b [3.3600] _cell_length_c [7.1688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlReGe2] _chemical_formula_sum '[Tl1 Re1 Ge2]' _cell_volume [80.9319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.7359 1 Re Re1 1 0.0000 0.0000 0.4152 1 Ge Ge2 1 0.0000 0.0000 0.0553 1 Ge Ge3 1 0.5000 0.5000 0.2936 1 ]
OQMD
448739
ZnMo2Pd
data_[Zn4Mo8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2580] _cell_length_b [6.2580] _cell_length_c [6.2580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnMo2Pd] _chemical_formula_sum '[Zn4 Mo8 Pd4]' _cell_volume [245.0782] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]