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Material ID
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25
CIF
stringlengths
761
8.78k
NOMAD
od-XKV48Tv2XxaRWg9A3GxzGzc8J
NbNiSn
data_[Nb4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [4.2079] _cell_length_b [4.4230] _cell_length_c [10.8768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [NbNiSn] _chemical_formula_sum '[Nb4 Ni4 Sn4]' _cell_volume [202.4362] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0170 1 Ni Ni1 4 0.0000 0.0000 0.6650 1 Sn Sn2 4 0.0000 0.0000 0.3180 1 ]
OQMD
776339
HfCrGeRu
data_[Hf4Cr4Ge4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2572] _cell_length_b [6.2572] _cell_length_c [6.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfCrGeRu] _chemical_formula_sum '[Hf4 Cr4 Ge4 Ru4]' _cell_volume [244.9804] _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 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
szn8xTKcY3aX9QbamuW0N5T1wpUE
InBiBr2
data_[In1Bi1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7403] _cell_length_b [4.8949] _cell_length_c [6.8446] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [InBiBr2] _chemical_formula_sum '[In1 Bi1 Br2]' _cell_volume [124.8378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.0000 1 Bi Bi1 1 0.0000 0.5000 0.5000 1 Br Br2 2 0.1650 0.0000 0.2600 1 ]
OQMD
478452
CuB2Ir
data_[Cu4B8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.3834] _cell_length_b [5.3834] _cell_length_c [5.3834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CuB2Ir] _chemical_formula_sum '[Cu4 B8 Ir4]' _cell_volume [156.0130] _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 [ Cu Cu0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
agjLfbgrRGzeCCcMRisskwaUs6up
CuS
data_[Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [3.2199] _cell_length_b [3.3752] _cell_length_c [11.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CuS] _chemical_formula_sum '[Cu4 S4]' _cell_volume [119.7936] _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 [ Cu Cu0 4 0.0000 0.2500 0.9079 1 S S1 4 0.0000 0.2500 0.3647 1 ]
NOMAD
hj9rFbkXGlpzNu-EoZQxjoC5tlvw
LiCaTe2
data_[Li1Ca1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3052] _cell_length_b [4.3052] _cell_length_c [6.2676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCaTe2] _chemical_formula_sum '[Li1 Ca1 Te2]' _cell_volume [116.1671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.8551 1 Ca Ca1 1 0.0000 0.0000 0.3864 1 Te Te2 1 0.0000 0.0000 0.8822 1 Te Te3 1 0.5000 0.5000 0.3763 1 ]
NOMAD
epuPz7M7uKx3X5XrUZ8qzrlBLqi8
VWCl
data_[V2W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7811] _cell_length_b [4.2008] _cell_length_c [7.8322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [VWCl] _chemical_formula_sum '[V2 W2 Cl2]' _cell_volume [91.5008] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.6689 1 W W1 2 0.0000 0.0000 0.3276 1 Cl Cl2 2 0.0000 0.0000 0.0035 1 ]
NOMAD
_TFTQrAfv3ayVyBGeCGh-bGwR6XR
KWCl2
data_[K1W1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4493] _cell_length_b [4.0764] _cell_length_c [6.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KWCl2] _chemical_formula_sum '[K1 W1 Cl2]' _cell_volume [93.6615] _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 0.5000 0.5000 0.5000 1 W W1 1 0.0000 0.5000 0.0000 1 Cl Cl2 2 0.1337 0.0000 0.2060 1 ]
NOMAD
Wtpnc9SgaXtsUIr8bCMh8xLlmp7K
BaTi2Ag
data_[Ba1Ti2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2926] _cell_length_b [3.3678] _cell_length_c [8.4258] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaTi2Ag] _chemical_formula_sum '[Ba1 Ti2 Ag1]' _cell_volume [93.1813] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5073 0.5000 0.7371 1 Ti Ti1 1 0.4999 0.5000 0.2550 1 Ti Ti2 1 0.9719 0.0000 0.0721 1 Ag Ag3 1 0.0209 0.0000 0.4357 1 ]
NOMAD
86Xt5LXYhO2tLRV8k84XGQKcvMX_
SnOsPd2
data_[Sn2Os2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0543] _cell_length_b [4.0543] _cell_length_c [7.9356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SnOsPd2] _chemical_formula_sum '[Sn2 Os2 Pd4]' _cell_volume [130.4368] _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 Pd Pd1 4 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
iaT1MqPz_HcsdvqYCcCWVZD4keu2
CrGeRh2
data_[Cr2Ge2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6665] _cell_length_b [2.7626] _cell_length_c [4.6508] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrGeRh2] _chemical_formula_sum '[Cr2 Ge2 Rh4]' _cell_volume [109.9235] _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 [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.2486 0.5000 0.7433 1 ]
NOMAD
DDF2iZAru8J2DbV0Pi0u2mJhTu1A
Fe2SbIr
data_[Fe4Sb2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2165] _cell_length_b [3.0628] _cell_length_c [4.5169] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7152] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe2SbIr] _chemical_formula_sum '[Fe4 Sb2 Ir2]' _cell_volume [122.7373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2478 0.5000 0.7274 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
dcj8Wrdt2ZjcivwvB697ZgofyE9E
KLiHfIr
data_[K4Li4Hf4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7341] _cell_length_b [6.7341] _cell_length_c [6.7341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLiHfIr] _chemical_formula_sum '[K4 Li4 Hf4 Ir4]' _cell_volume [305.3846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Hf Hf2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1587379
Ba2SiTeSe3
data_[Ba4Si2Te2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1779] _cell_length_b [7.1917] _cell_length_c [9.4214] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2SiTeSe3] _chemical_formula_sum '[Ba4 Si2 Te2 Se6]' _cell_volume [462.9771] _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 0.2057 0.2500 0.5452 1 Ba Ba1 2 0.2735 0.2500 0.0656 1 Si Si2 2 0.2076 0.7500 0.2791 1 Te Te3 2 0.3549 0.7500 0.5620 1 Se Se4 4 0.0039 0.0025 0.2259 1 Se Se5 2 0.4195 0.7500 0.1404 1 ]
MP
mp-1209876
Nd(Al5Ru)2
data_[Nd4Al40Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1436] _cell_length_b [10.3160] _cell_length_c [9.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd(Al5Ru)2] _chemical_formula_sum '[Nd4 Al40 Ru8]' _cell_volume [868.6683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1246 0.7500 1 Al Al1 8 0.0000 0.1585 0.1004 1 Al Al2 8 0.0000 0.3770 0.5485 1 Al Al3 8 0.1479 0.3708 0.2500 1 Al Al4 8 0.2246 0.3629 0.7500 1 Al Al5 8 0.2286 0.0000 0.0000 1 Ru Ru6 8 0.2500 0.2500 0.0000 1 ]
NOMAD
4jIaCUaUUDMt29ghvBbUsx9eTZVk
Cu2SnP
data_[Cu8Sn4P4] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4069] _cell_length_b [6.4069] _cell_length_c [6.4069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2SnP] _chemical_formula_sum '[Cu8 Sn4 P4]' _cell_volume [262.9920] _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 [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
vn9Gbj9eYA8haZuPS-LxmGIZyO-1
MoPd5
data_[Mo4Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2661] _cell_length_b [7.2661] _cell_length_c [7.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoPd5] _chemical_formula_sum '[Mo4 Pd20]' _cell_volume [383.6237] _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 [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Pd Pd1 16 0.1252 0.3748 0.1252 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 ]
NOMAD
FAJM5xo43ygtnAvoEfbsi26RALgc
NbSiOs2
data_[Nb2Si2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9777] _cell_length_b [4.6944] _cell_length_c [8.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [NbSiOs2] _chemical_formula_sum '[Nb2 Si2 Os4]' _cell_volume [120.5794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.2602 1 Si Si1 2 0.0000 0.0000 0.5116 1 Os Os2 2 0.0000 0.0000 0.9997 1 Os Os3 2 0.0000 0.5000 0.7285 1 ]
OQMD
322726
SbMo3
data_[Sb2Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6657] _cell_length_b [5.6657] _cell_length_c [4.8474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SbMo3] _chemical_formula_sum '[Sb2 Mo6]' _cell_volume [134.7549] _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 [ Sb Sb0 2 0.3333 0.6667 0.7500 1 Mo Mo1 6 0.1633 0.3265 0.2500 1 ]
NOMAD
vLlrRnPUWUPs-gUpldQaDGra1oqJ
BaGaRh2
data_[Ba4Ga4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9606] _cell_length_b [6.9606] _cell_length_c [6.9606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaGaRh2] _chemical_formula_sum '[Ba4 Ga4 Rh8]' _cell_volume [337.2406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-10286
KMnTe2
data_[K2Mn2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3420] _cell_length_b [4.3420] _cell_length_c [14.2899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KMnTe2] _chemical_formula_sum '[K2 Mn2 Te4]' _cell_volume [269.4020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.2500 1 Te Te2 4 0.0000 0.0000 0.3554 1 ]
MP
mp-755824
Li5Fe2Ni3O10
data_[Li5Fe2Ni3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0832] _cell_length_b [5.0998] _cell_length_c [7.7151] _cell_angle_alpha [70.9714] _cell_angle_beta [71.4927] _cell_angle_gamma [81.2623] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li5Fe2Ni3O10] _chemical_formula_sum '[Li5 Fe2 Ni3 O10]' _cell_volume [179.0324] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4966 0.2127 0.5915 1 Li Li1 2 0.4990 0.3996 0.2088 1 Li Li2 1 0.0000 0.5000 0.5000 1 Fe Fe3 2 0.0060 0.8990 0.6925 1 Ni Ni4 2 0.0010 0.6979 0.1012 1 Ni Ni5 1 0.5000 0.0000 0.0000 1 O O6 2 0.2246 0.5445 0.6696 1 O O7 2 0.2287 0.7647 0.2372 1 O O8 2 0.2332 0.9390 0.8649 1 O O9 2 0.2336 0.3391 0.0445 1 O O10 2 0.2424 0.1325 0.4490 1 ]
NOMAD
eYAll-KE1fjcmgGQ_JsN0eWuYkLi
Hf2RuW
data_[Hf2Ru1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1103] _cell_length_b [3.1103] _cell_length_c [7.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Hf2RuW] _chemical_formula_sum '[Hf2 Ru1 W1]' _cell_volume [73.1031] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.9837 1 Hf Hf1 1 0.5000 0.5000 0.2751 1 Ru Ru2 1 0.0000 0.0000 0.5218 1 W W3 1 0.5000 0.5000 0.7193 1 ]
OQMD
1047040
MgGaPd2
data_[Mg2Ga2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5153] _cell_length_b [4.5153] _cell_length_c [7.6419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MgGaPd2] _chemical_formula_sum '[Mg2 Ga2 Pd4]' _cell_volume [134.9306] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.2500 1 Ga Ga1 2 0.3333 0.6667 0.7500 1 Pd Pd2 4 0.3333 0.6667 0.0772 1 ]
OQMD
1498239
Li3Nd3SiGe2
data_[Li3Nd3Si1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2594] _cell_length_b [7.2594] _cell_length_c [4.3578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Li3Nd3SiGe2] _chemical_formula_sum '[Li3 Nd3 Si1 Ge2]' _cell_volume [198.8836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.7687 0.5000 1 Nd Nd1 3 0.0000 0.4199 0.0000 1 Si Si2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
NOMAD
XJHkNND6mLPGLfquhr-ZB65WwPHq
Sr2AlRh
data_[Sr2Al1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1092] _cell_length_b [5.1092] _cell_length_c [4.0747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2AlRh] _chemical_formula_sum '[Sr2 Al1 Rh1]' _cell_volume [106.3634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
NOMAD
9d3psqUSVNpqEHnXnsuK1zeDzZ61
HfMn3
data_[Hf4Mn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5820] _cell_length_b [9.4200] _cell_length_c [4.3563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfMn3] _chemical_formula_sum '[Hf4 Mn12]' _cell_volume [229.0694] _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 0.3402 0.2500 1 Mn Mn1 8 0.2200 0.0765 0.2500 1 Mn Mn2 4 0.0000 0.1537 0.7500 1 ]
OQMD
370310
PmOs2Pb
data_[Pm4Os8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7955] _cell_length_b [6.7955] _cell_length_c [6.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmOs2Pb] _chemical_formula_sum '[Pm4 Os8 Pb4]' _cell_volume [313.8026] _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 Os Os1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1136831
TcSn2B
data_[Tc4Sn8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5464] _cell_length_b [6.5464] _cell_length_c [6.5464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcSn2B] _chemical_formula_sum '[Tc4 Sn8 B4]' _cell_volume [280.5479] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.7500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.5000 1 ]
OQMD
437378
Tm2ThPa
data_[Tm8Th4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8019] _cell_length_b [7.8019] _cell_length_c [7.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tm2ThPa] _chemical_formula_sum '[Tm8 Th4 Pa4]' _cell_volume [474.9069] _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 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
1W0Jj_4X1Ul8ofmJjDlpdeASCsRz
MnSbOs2
data_[Mn3Sb3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8793] _cell_length_b [2.8793] _cell_length_c [25.6868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnSbOs2] _chemical_formula_sum '[Mn3 Sb3 Os6]' _cell_volume [184.4230] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Os Os2 6 0.0000 0.0000 0.2572 1 ]
OQMD
473996
AcGdMn2
data_[Ac4Gd4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2538] _cell_length_b [7.2538] _cell_length_c [7.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcGdMn2] _chemical_formula_sum '[Ac4 Gd4 Mn8]' _cell_volume [381.6713] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Mn Mn2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
rsqFYx-cuBGPHhutlatC0FqcmuXA
YBe2In
data_[Y1Be2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1208] _cell_length_b [3.1208] _cell_length_c [7.1858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YBe2In] _chemical_formula_sum '[Y1 Be2 In1]' _cell_volume [69.9850] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.7924 1 Be Be1 1 0.0000 0.0000 0.0695 1 Be Be2 1 0.5000 0.5000 0.1927 1 In In3 1 0.0000 0.0000 0.4454 1 ]
NOMAD
n2tgZA3ZGG6MnU5tfJ40-hpdW_sT
TaCdReOs
data_[Ta4Cd4Re4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4308] _cell_length_b [6.4308] _cell_length_c [6.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCdReOs] _chemical_formula_sum '[Ta4 Cd4 Re4 Os4]' _cell_volume [265.9513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
OQMD
694433
Ir2O5
data_[Ir2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7053] _cell_length_b [4.7527] _cell_length_c [4.7519] _cell_angle_alpha [71.4719] _cell_angle_beta [84.1029] _cell_angle_gamma [69.7654] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ir2O5] _chemical_formula_sum '[Ir2 O5]' _cell_volume [94.5375] _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 [ Ir Ir0 1 0.9903 0.8255 0.3197 1 Ir Ir1 1 0.9917 0.1721 0.6806 1 O O2 1 0.2520 0.4092 0.5650 1 O O3 1 0.2704 0.8683 0.0108 1 O O4 1 0.7449 0.2098 0.0237 1 O O5 1 0.7574 0.9251 0.6509 1 O O6 1 0.7639 0.5497 0.3678 1 ]
OQMD
1570534
La2TmBi3
data_[La2Tm1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5868] _cell_length_b [4.5868] _cell_length_c [11.2560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2TmBi3] _chemical_formula_sum '[La2 Tm1 Bi3]' _cell_volume [205.0839] _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 2 0.3333 0.6667 0.8262 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.3471 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
NOMAD
74wCwNrgKMdS2b87ajWh2E-tk-bB
Si2PdAu
data_[Si6Pd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0318] _cell_length_b [3.0318] _cell_length_c [23.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Si2PdAu] _chemical_formula_sum '[Si6 Pd3 Au3]' _cell_volume [189.1461] _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 [ Si Si0 6 0.0000 0.0000 0.2535 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD
BKMhqXlatQAZM3zH9Gmn97P0840P
HfCrW
data_[Hf2Cr2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1365] _cell_length_b [3.1365] _cell_length_c [9.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [HfCrW] _chemical_formula_sum '[Hf2 Cr2 W2]' _cell_volume [97.2667] _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 0.0000 0.6622 1 Cr Cr1 2 0.0000 0.0000 0.9867 1 W W2 2 0.0000 0.0000 0.3510 1 ]
NOMAD
-mst_PQwQjnm4iboTuLBxACOxCgs
CaCuRe2
data_[Ca1Cu1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8648] _cell_length_b [3.8240] _cell_length_c [6.5570] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6190] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaCuRe2] _chemical_formula_sum '[Ca1 Cu1 Re2]' _cell_volume [71.8041] _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 0.9183 0.0000 0.5120 1 Re Re1 1 0.0834 0.0000 0.0139 1 Re Re2 1 0.4860 0.5000 0.1827 1 Cu Cu3 1 0.5123 0.5000 0.7914 1 ]
NOMAD
Dzin66mzFI8KC1Tux9cRG8iQomyc
Hg2SbSe
data_[Hg8Sb4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3626] _cell_length_b [7.3626] _cell_length_c [7.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hg2SbSe] _chemical_formula_sum '[Hg8 Sb4 Se4]' _cell_volume [399.1173] _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 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
c_PAasb5N2C558R1vNIbT0_zlCCJ
Hf2TlIn
data_[Hf2Tl1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4412] _cell_length_b [4.2549] _cell_length_c [6.3234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Hf2TlIn] _chemical_formula_sum '[Hf2 Tl1 In1]' _cell_volume [92.5870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0143 1 Hf Hf1 1 0.5000 0.5000 0.2419 1 Tl Tl2 1 0.5000 0.5000 0.7517 1 In In3 1 0.0000 0.0000 0.4921 1 ]
OQMD
389271
Pr2NdDy
data_[Pr8Nd4Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2142] _cell_length_b [8.2142] _cell_length_c [8.2142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2NdDy] _chemical_formula_sum '[Pr8 Nd4 Dy4]' _cell_volume [554.2374] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
acoNHlGg4esnrSH0arJfQSPZnSwZ
Y2ZnPb
data_[Y4Zn2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3126] _cell_length_b [4.3732] _cell_length_c [11.3813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y2ZnPb] _chemical_formula_sum '[Y4 Zn2 Pb2]' _cell_volume [214.6494] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.1010 1 Y Y1 2 0.5000 0.0000 0.3847 1 Zn Zn2 2 0.0000 0.0000 0.8340 1 Pb Pb3 2 0.5000 0.0000 0.6668 1 ]
NOMAD
BVnaCExxrNS8EjofapXGvfr8m_iO
LiP2Pd
data_[Li4P8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1482] _cell_length_b [6.1482] _cell_length_c [6.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiP2Pd] _chemical_formula_sum '[Li4 P8 Pd4]' _cell_volume [232.4007] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
Agr0b6_853Wy3FDnpEgP5ckTylXT
ZrOsBr4
data_[Zr4Os4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4121] _cell_length_b [8.4121] _cell_length_c [8.4121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrOsBr4] _chemical_formula_sum '[Zr4 Os4 Br16]' _cell_volume [595.2588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.2500 0.2500 0.7500 1 Br Br2 16 0.1250 0.1250 0.3750 1 ]
NOMAD
wgyGZUf8Parzoga2rwexBvDYGepN
VBAu2
data_[V3B3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0320] _cell_length_b [3.0320] _cell_length_c [22.2723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VBAu2] _chemical_formula_sum '[V3 B3 Au6]' _cell_volume [177.3231] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.0000 0.0000 1 B B1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2332 1 ]
OQMD
535094
Tb2NpSn
data_[Tb8Np4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Np 1.3600 1.7500 1.0000 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6045] _cell_length_b [7.6045] _cell_length_c [7.6045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2NpSn] _chemical_formula_sum '[Tb8 Np4 Sn4]' _cell_volume [439.7493] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1529266
TiGeSb
data_[Ti4Ge4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0892] _cell_length_b [3.5439] _cell_length_c [8.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiGeSb] _chemical_formula_sum '[Ti4 Ge4 Sb4]' _cell_volume [224.6852] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1243 0.2500 0.2446 1 Ge Ge1 4 0.1116 0.2500 0.5916 1 Sb Sb2 4 0.1384 0.2500 0.9080 1 ]
NOMAD
gnw71OK0cQq3s7mJuYD-BVgN6yJv
OsPtSe2
data_[Os3Pt3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0993] _cell_length_b [3.0993] _cell_length_c [24.2193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [OsPtSe2] _chemical_formula_sum '[Os3 Pt3 Se6]' _cell_volume [201.4688] _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 [ Os Os0 3 0.0000 0.0000 0.0000 1 Pt Pt1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.2556 1 ]
NOMAD
9DznQBAfzmS_8GsDEGl1mo3WdKlO
LaHf2In
data_[La2Hf4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3316] _cell_length_b [5.6492] _cell_length_c [10.8349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaHf2In] _chemical_formula_sum '[La2 Hf4 In2]' _cell_volume [203.9200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.2629 1 In In2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
dMFjaSLwCaDudy0mLtCzOTS_DCNG
Sb2TeAu
data_[Sb4Te2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8792] _cell_length_b [5.2544] _cell_length_c [10.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sb2TeAu] _chemical_formula_sum '[Sb4 Te2 Au2]' _cell_volume [208.8698] _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 [ Sb Sb0 4 0.0000 0.0000 0.2061 1 Te Te1 2 0.0000 0.5000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
jN1VSqYNEr-qolPsOBNVqL9jTNDI
TlBiTe
data_[Tl2Bi2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2599] _cell_length_b [5.9214] _cell_length_c [10.5399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlBiTe] _chemical_formula_sum '[Tl2 Bi2 Te2]' _cell_volume [203.4519] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3356 1 Bi Bi1 2 0.0000 0.0000 0.9720 1 Te Te2 2 0.0000 0.0000 0.6923 1 ]
OQMD
799870
ZrTlFePd
data_[Zr4Tl4Fe4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5662] _cell_length_b [6.5662] _cell_length_c [6.5662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTlFePd] _chemical_formula_sum '[Zr4 Tl4 Fe4 Pd4]' _cell_volume [283.0995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
eEoy94o--KhPzSrt4hU1QGeGvAvL
KCu2As
data_[K1Cu2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4725] _cell_length_b [4.4725] _cell_length_c [3.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCu2As] _chemical_formula_sum '[K1 Cu2 As1]' _cell_volume [76.2708] _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 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
NOMAD
zwHTVb_GMGAgwUXARj07UJUO3py1
LiTl2Pt
data_[Li1Tl2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4883] _cell_length_b [3.6539] _cell_length_c [6.4981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiTl2Pt] _chemical_formula_sum '[Li1 Tl2 Pt1]' _cell_volume [82.8250] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.2575 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
3CxvfiilWyqErReHwugaW9kAggZ2
Ti2CdSn
data_[Ti2Cd1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0069] _cell_length_b [4.2353] _cell_length_c [5.9441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ti2CdSn] _chemical_formula_sum '[Ti2 Cd1 Sn1]' _cell_volume [75.7002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.2487 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
fceETfsqcT4By09RYcyIcO4P0EhW
InMoRuPb
data_[In4Mo4Ru4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6936] _cell_length_b [6.6936] _cell_length_c [6.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InMoRuPb] _chemical_formula_sum '[In4 Mo4 Ru4 Pb4]' _cell_volume [299.9023] _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 Mo Mo1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
DQQA0Yy6gKYqkOAh86J_5GjR9S_U
MnSiSn2
data_[Mn1Si1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8697] _cell_length_b [4.4446] _cell_length_c [4.8644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnSiSn2] _chemical_formula_sum '[Mn1 Si1 Sn2]' _cell_volume [83.6645] _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 0.5000 0.5000 0.0000 1 Si Si1 1 0.5000 0.0000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.5000 0.5000 1 ]
NOMAD
rpIlc632fyzrta6SoJ72PmvqHBmC
LaZr2Cl
data_[La2Zr4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.1945] _cell_length_b [5.1348] _cell_length_c [9.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LaZr2Cl] _chemical_formula_sum '[La2 Zr4 Cl2]' _cell_volume [200.0521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2537 1 Zr Zr1 2 0.0000 0.0000 0.9748 1 Zr Zr2 2 0.0000 0.5000 0.7457 1 Cl Cl3 2 0.0000 0.0000 0.5259 1 ]
NOMAD
lvRy5Pwcw_ywC3ZVnSu1tzUAIg-Z
Li2MnTe
data_[Li4Mn2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8184] _cell_length_b [6.0053] _cell_length_c [3.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2MnTe] _chemical_formula_sum '[Li4 Mn2 Te2]' _cell_volume [130.9740] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.5000 1 ]
OQMD
1723562
TaCo2F8
data_[Ta2Co4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.7238] _cell_length_b [4.7238] _cell_length_c [10.4912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [TaCo2F8] _chemical_formula_sum '[Ta2 Co4 F16]' _cell_volume [234.1042] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.3195 1 F F2 8 0.1554 0.2130 0.8365 1 F F3 8 0.1855 0.7262 0.4398 1 ]
OQMD
1066385
NdRhNO
data_[Nd4Rh4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.5628] _cell_length_b [6.8332] _cell_length_c [5.1086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [NdRhNO] _chemical_formula_sum '[Nd4 Rh4 N4 O4]' _cell_volume [229.0991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0742 0.1943 0.0093 1 Rh Rh1 4 0.1450 0.6666 0.0079 1 N N2 4 0.0647 0.1295 0.4917 1 O O3 4 0.1268 0.4902 0.6934 1 ]
MP
mp-1212943
Er4MgRh
data_[Er64Mg16Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6354] _cell_length_b [13.6354] _cell_length_c [13.6354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Er4MgRh] _chemical_formula_sum '[Er64 Mg16 Rh16]' _cell_volume [2535.1767] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 24 0.0000 0.0000 0.3143 1 Er Er1 24 0.0625 0.2500 0.2500 1 Er Er2 16 0.0961 0.4039 0.5961 1 Mg Mg3 16 0.1708 0.1708 0.6708 1 Rh Rh4 16 0.1084 0.1084 0.1084 1 ]
NOMAD
RfbN4QVP2D6EWBwMb8EYOoXS857_
LaTcNiIr
data_[La4Tc4Ni4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4862] _cell_length_b [6.4862] _cell_length_c [6.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTcNiIr] _chemical_formula_sum '[La4 Tc4 Ni4 Ir4]' _cell_volume [272.8852] _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 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
NrFA-MXnbTTPC-MXaUyN2JBP6imb
LaIrCl2
data_[La1Ir1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7981] _cell_length_b [4.3638] _cell_length_c [5.0314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaIrCl2] _chemical_formula_sum '[La1 Ir1 Cl2]' _cell_volume [83.3920] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]
NOMAD
WawwxCzoMJVdwtTWH_vgyS-dY2SV
MgSi2Ni
data_[Mg2Si4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5106] _cell_length_b [2.9933] _cell_length_c [5.6478] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgSi2Ni] _chemical_formula_sum '[Mg2 Si4 Ni2]' _cell_volume [123.4842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Si Si1 4 0.2373 0.5000 0.6767 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
kiEzAWMasxex3Wo8Y4-Ev5kYdhJf
KSbRh2
data_[K3Sb3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2249] _cell_length_b [3.2249] _cell_length_c [28.8630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KSbRh2] _chemical_formula_sum '[K3 Sb3 Rh6]' _cell_volume [259.9535] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.2557 1 Sb Sb1 3 0.0000 0.0000 0.4812 1 Rh Rh2 3 0.0000 0.0000 0.0138 1 Rh Rh3 3 0.0000 0.0000 0.7493 1 ]
NOMAD
6C64hloInYN4Jv5q5DWHan8_DxIM
CrPb2Se
data_[Cr4Pb8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4000] _cell_length_b [7.4000] _cell_length_c [7.4000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrPb2Se] _chemical_formula_sum '[Cr4 Pb8 Se4]' _cell_volume [405.2203] _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 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1209478
Rb2Li3GaO4
data_[Rb8Li12Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [4.9881] _cell_length_b [9.9103] _cell_length_c [11.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2Li3GaO4] _chemical_formula_sum '[Rb8 Li12 Ga4 O16]' _cell_volume [575.7494] _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 0.2372 0.1281 0.0000 1 Li Li1 8 0.0000 0.2400 0.2500 1 Li Li2 4 0.0000 0.0000 0.2500 1 Ga Ga3 4 0.0000 0.5000 0.2500 1 O O4 16 0.2334 0.3817 0.1707 1 ]
NOMAD
TH__0x_-txB58MCW7zfVlyQakdbC
AsPd2Cl
data_[As2Pd4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7001] _cell_length_b [3.7001] _cell_length_c [10.1440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AsPd2Cl] _chemical_formula_sum '[As2 Pd4 Cl2]' _cell_volume [138.8770] _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 [ As As0 2 0.0000 0.0000 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.7500 1 Cl Cl3 2 0.0000 0.5000 0.2500 1 ]
NOMAD
pOdkJbKhy6bbeGKLXf_IR5h7zsRL
LaTaAg2
data_[La2Ta2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3295] _cell_length_b [4.3295] _cell_length_c [9.3544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaTaAg2] _chemical_formula_sum '[La2 Ta2 Ag4]' _cell_volume [175.3406] _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 Ta Ta1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 ]
NOMAD
7cheVQhNDtKKo2BOTmCLj38htFdN
CaMn2Cr
data_[Ca1Mn2Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3626] _cell_length_b [4.3626] _cell_length_c [2.9370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaMn2Cr] _chemical_formula_sum '[Ca1 Mn2 Cr1]' _cell_volume [55.8998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 ]
NOMAD
C919DUL9CBQTMIknf2idqptDwhOX
KScZnIn
data_[K4Sc4Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3539] _cell_length_b [7.3539] _cell_length_c [7.3539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KScZnIn] _chemical_formula_sum '[K4 Sc4 Zn4 In4]' _cell_volume [397.6952] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
LlzRyMhEOmiuo-NVhzDH9vbjl7GB
Bi2BBr
data_[Bi4B2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.3764] _cell_length_b [3.7154] _cell_length_c [4.5036] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4639] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Bi2BBr] _chemical_formula_sum '[Bi4 B2 Br2]' _cell_volume [229.4675] _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 [ Bi Bi0 2 0.0948 0.0000 0.1811 1 Bi Bi1 2 0.2648 0.0000 0.8328 1 B B2 2 0.1812 0.5000 0.0036 1 Br Br3 2 0.4592 0.0000 0.4826 1 ]
NOMAD
-7dbZkUd9WqPYptUA_Gt2fMy615E
ScAl2Mo
data_[Sc3Al6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9500] _cell_length_b [2.9500] _cell_length_c [28.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScAl2Mo] _chemical_formula_sum '[Sc3 Al6 Mo3]' _cell_volume [212.3307] _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 [ Sc Sc0 3 0.0000 0.0000 0.2485 1 Al Al1 3 0.0000 0.0000 0.0039 1 Al Al2 3 0.0000 0.0000 0.7520 1 Mo Mo3 3 0.0000 0.0000 0.4956 1 ]
OQMD
490177
BaCe2Te
data_[Ba4Ce8Te4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1827] _cell_length_b [8.1827] _cell_length_c [8.1827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaCe2Te] _chemical_formula_sum '[Ba4 Ce8 Te4]' _cell_volume [547.8792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
uMBOYV-QhR8YnjFXvMbqoU98gQdB
BPt3
data_[B6Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4293] _cell_length_b [5.4293] _cell_length_c [13.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BPt3] _chemical_formula_sum '[B6 Pt18]' _cell_volume [344.2484] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.3333 0.6667 0.3633 1 B B1 2 0.0000 0.0000 0.2500 1 Pt Pt2 12 0.1657 0.3314 0.5826 1 Pt Pt3 6 0.0001 0.5000 0.2500 1 ]
NOMAD
LcufInE3ipC9-mUeC-yTiXCZkWx1
HfHgBr2
data_[Hf2Hg2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2890] _cell_length_b [5.2902] _cell_length_c [14.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HfHgBr2] _chemical_formula_sum '[Hf2 Hg2 Br4]' _cell_volume [248.8293] _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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1518 1 ]
NOMAD
fD9Obvz2jqTiune0AhZvIXdw8c6G
SrAl2As
data_[Sr1Al2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3427] _cell_length_b [4.3427] _cell_length_c [4.8541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrAl2As] _chemical_formula_sum '[Sr1 Al2 As1]' _cell_volume [91.5414] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
5qGj6q4XYAi5DOF8oR1kTdUwfgT6
LiHf2Mg
data_[Li1Hf2Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2680] _cell_length_b [3.2680] _cell_length_c [7.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHf2Mg] _chemical_formula_sum '[Li1 Hf2 Mg1]' _cell_volume [79.5802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Hf Hf1 2 0.0000 0.0000 0.2215 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
Ef7Wior_1EDAkSW6VN5P8XkTLxl7
BaSbPd2
data_[Ba2Sb2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.7691] _cell_length_b [5.1804] _cell_length_c [7.7910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BaSbPd2] _chemical_formula_sum '[Ba2 Sb2 Pd4]' _cell_volume [192.4828] _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 0.2033 1 Sb Sb1 2 0.0000 0.0000 0.5854 1 Pd Pd2 2 0.0000 0.0000 0.9673 1 Pd Pd3 2 0.0000 0.5000 0.7440 1 ]
NOMAD
eP5jtz-ER5Spoas4syAHIJVT721-
Zn2TePt
data_[Zn2Te1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3427] _cell_length_b [3.7648] _cell_length_c [6.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Zn2TePt] _chemical_formula_sum '[Zn2 Te1 Pt1]' _cell_volume [76.3566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0116 1 Zn Zn1 1 0.5000 0.5000 0.2904 1 Te Te2 1 0.5000 0.5000 0.7762 1 Pt Pt3 1 0.0000 0.0000 0.4218 1 ]
NOMAD
fu11yH_fBP5uAD_15EGo86xzs-Oe
LiBe2Se
data_[Li2Be4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.2470] _cell_length_b [4.5843] _cell_length_c [5.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiBe2Se] _chemical_formula_sum '[Li2 Be4 Se2]' _cell_volume [107.3234] _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 0.5137 1 Be Be1 2 0.0000 0.0000 0.9708 1 Be Be2 2 0.0000 0.5000 0.8097 1 Se Se3 2 0.0000 0.5000 0.2059 1 ]
NOMAD
0KVXMctVOvdlDCTwdS-HwsvqS40x
HfMgBeW
data_[Hf4Mg4Be4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3535] _cell_length_b [6.3535] _cell_length_c [6.3535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMgBeW] _chemical_formula_sum '[Hf4 Mg4 Be4 W4]' _cell_volume [256.4682] _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 Mg Mg1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
4q3BulBZJ9Q3-gla8sukzd0mdhOg
La2AuSe
data_[La8Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4984] _cell_length_b [7.4984] _cell_length_c [7.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2AuSe] _chemical_formula_sum '[La8 Au4 Se4]' _cell_volume [421.6081] _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 8 0.2500 0.2500 0.2500 1 Au Au1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
zfPIhspdN3orx2-6jgypV8xnv7nv
As2PdPb
data_[As4Pd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9033] _cell_length_b [7.9084] _cell_length_c [3.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1432] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [As2PdPb] _chemical_formula_sum '[As4 Pd2 Pb2]' _cell_volume [168.5315] _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 [ As As0 4 0.2500 0.2500 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
lHTXNN2Xb4MaYsUu05q58JvMaq1-
Zr4HgPt
data_[Zr16Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9714] _cell_length_b [7.9714] _cell_length_c [7.9714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4HgPt] _chemical_formula_sum '[Zr16 Hg4 Pt4]' _cell_volume [506.5268] _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 16 0.1254 0.1254 0.3746 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
fExrm9PxhAbPOpLSXkziHIZvgi4t
Na2As
data_[Na8As4] 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 [C2/m] _cell_length_a [11.9990] _cell_length_b [3.3175] _cell_length_c [7.6455] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2As] _chemical_formula_sum '[Na8 As4]' _cell_volume [292.4659] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0363 0.0000 0.3371 1 Na Na1 4 0.1514 0.5000 0.0460 1 As As2 4 0.1993 0.5000 0.6399 1 ]
OQMD
1274007
SmSeO
data_[Sm2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1196] _cell_length_b [4.1196] _cell_length_c [7.0129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmSeO] _chemical_formula_sum '[Sm2 Se2 O2]' _cell_volume [119.0189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.1534 1 Se Se1 2 0.0000 0.5000 0.5569 1 O O2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
vuyHBPDsCSrCkfRu-Qv4oHmcyLLF
ScAlV
data_[Sc1Al1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5927] _cell_length_b [4.5927] _cell_length_c [2.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScAlV] _chemical_formula_sum '[Sc1 Al1 V1]' _cell_volume [53.2832] _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 0.3333 0.6667 0.3612 1 Al Al1 1 0.0000 0.0000 0.9615 1 V V2 1 0.6667 0.3333 0.6773 1 ]
OQMD
492626
PmMnSn2
data_[Pm4Mn4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0326] _cell_length_b [7.0326] _cell_length_c [7.0326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmMnSn2] _chemical_formula_sum '[Pm4 Mn4 Sn8]' _cell_volume [347.8092] _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 Mn Mn1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
xLwjLYVK5bJCXadCtNXExF0I6Ufs
CaZn2Bi
data_[Ca1Zn2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6352] _cell_length_b [3.6352] _cell_length_c [7.2959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaZn2Bi] _chemical_formula_sum '[Ca1 Zn2 Bi1]' _cell_volume [96.4154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.7809 1 Zn Zn1 1 0.0000 0.0000 0.0513 1 Zn Zn2 1 0.5000 0.5000 0.1991 1 Bi Bi3 1 0.0000 0.0000 0.4687 1 ]
NOMAD
X7gE4NRV8ld5w-h9SLRmi09G3FXZ
Y2Ag
data_[Y8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0168] _cell_length_b [5.0921] _cell_length_c [9.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Y2Ag] _chemical_formula_sum '[Y8 Ag4]' _cell_volume [326.7318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0174 0.2500 0.1848 1 Y Y1 4 0.1514 0.2500 0.5786 1 Ag Ag2 4 0.2347 0.2500 0.8981 1 ]
NOMAD
MEOmtgrvOZYOAW5isWbb-D2Sf-Jp
Na2GaCu
data_[Na4Ga2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7597] _cell_length_b [4.2841] _cell_length_c [9.8160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na2GaCu] _chemical_formula_sum '[Na4 Ga2 Cu2]' _cell_volume [158.1041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.2388 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.5000 1 ]
NOMAD
Yw3Fm7q4LfgqGphNJL9Icv0eN-2Q
GaBi2Br
data_[Ga2Bi4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4854] _cell_length_b [4.4854] _cell_length_c [12.6081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GaBi2Br] _chemical_formula_sum '[Ga2 Bi4 Br2]' _cell_volume [253.6592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
OQMD
379385
GaAs2W
data_[Ga4As8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4479] _cell_length_b [6.4479] _cell_length_c [6.4479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaAs2W] _chemical_formula_sum '[Ga4 As8 W4]' _cell_volume [268.0716] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1140380
SrZrSn2
data_[Sr4Zr4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6017] _cell_length_b [7.6017] _cell_length_c [7.6017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrZrSn2] _chemical_formula_sum '[Sr4 Zr4 Sn8]' _cell_volume [439.2755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
7AFfO8xcjUaxkWUnjgzDOgD144pd
BaLaGa2
data_[Ba4La4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7291] _cell_length_b [7.7291] _cell_length_c [7.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaLaGa2] _chemical_formula_sum '[Ba4 La4 Ga8]' _cell_volume [461.7275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
OQMD
680359
SrPaO3
data_[Sr1Pa1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7955] _cell_length_b [3.7955] _cell_length_c [6.0491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrPaO3] _chemical_formula_sum '[Sr1 Pa1 O3]' _cell_volume [87.1431] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.4807 1 Pa Pa1 1 0.0000 0.0000 0.9111 1 O O2 2 0.0000 0.5000 0.7104 1 O O3 1 0.5000 0.5000 0.0874 1 ]
NOMAD
ZEvCFbA4tdSyNbU56kPAuKIVH4Os
ReTeSe2
data_[Re2Te2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2078] _cell_length_b [3.1945] _cell_length_c [7.6207] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReTeSe2] _chemical_formula_sum '[Re2 Te2 Se4]' _cell_volume [175.3971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1920 0.0000 0.3247 1 ]