Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1219522 | RuRh4 | data_[Ru1Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.1588]
_cell_length_b [11.1588]
_cell_length_c [11.1588]
_cell_angle_alpha [14.0141]
_cell_angle_beta [14.0141]
_cell_angle_gamma [14.0141]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RuRh4]
_chemical_formula_sum '[Ru1 Rh4]'
_cell_volume [70.9164]
_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
[
Ru Ru0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.6011 0.6011 0.6011 1
Rh Rh2 1 0.1998 0.1998 0.1998 1
Rh Rh3 1 0.8002 0.8002 0.8002 1
Rh Rh4 1 0.3989 0.3989 0.3989 1
] |
mp_20 | mp-1183187 | AlFe2Ge | data_[Al1Fe2Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0473]
_cell_length_b [4.0473]
_cell_length_c [4.0473]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlFe2Ge]
_chemical_formula_sum '[Al1 Fe2 Ge1]'
_cell_volume [46.8809]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1
Fe Fe1 1 0.2500 0.2500 0.2500 1
Fe Fe2 1 0.7500 0.7500 0.7500 1
Ge Ge3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1095550 | HoAsPt | data_[Ho4As4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2744]
_cell_length_b [4.2744]
_cell_length_c [15.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoAsPt]
_chemical_formula_sum '[Ho4 As4 Pt4]'
_cell_volume [245.4681]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.5000 1
Ho Ho1 1 0.0000 0.0000 0.0000 1
Ho Ho2 1 0.0000 0.0000 0.2500 1
Ho Ho3 1 0.0000 0.0000 0.7500 1
As As4 1 0.3333 0.6667 0.8839 1
As As5 1 0.6667 0.3333 0.1161 1
As As6 1 0.6667 0.3333 0.3839 1
As As7 1 0.3333 0.6667 0.6161 1
Pt Pt8 1 0.3333 0.6667 0.3647 1
Pt Pt9 1 0.6667 0.3333 0.6353 1
Pt Pt10 1 0.6667 0.3333 0.8647 1
Pt Pt11 1 0.3333 0.6667 0.1353 1
] |
mp_20 | mp-1222929 | LaAlNi4 | data_[La1Al1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9775]
_cell_length_b [4.9775]
_cell_length_c [4.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [117.4538]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaAlNi4]
_chemical_formula_sum '[La1 Al1 Ni4]'
_cell_volume [88.9940]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Ni Ni2 1 0.1674 0.8326 0.0000 1
Ni Ni3 1 0.8326 0.1674 0.0000 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
Ni Ni5 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-570778 | Cl2 | data_[Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.7658]
_cell_length_b [11.7658]
_cell_length_c [8.2035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cl2]
_chemical_formula_sum '[Cl16]'
_cell_volume [1135.6489]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cl Cl0 1 0.3445 0.6061 0.6392 1
Cl Cl1 1 0.8445 0.8939 0.3608 1
Cl Cl2 1 0.1061 0.8445 0.6392 1
Cl Cl3 1 0.8939 0.1555 0.6392 1
Cl Cl4 1 0.8445 0.1061 0.8608 1
Cl Cl5 1 0.3445 0.3939 0.1392 1
Cl Cl6 1 0.1555 0.8939 0.8608 1
Cl Cl7 1 0.6555 0.6061 0.1392 1
Cl Cl8 1 0.8939 0.8445 0.1392 1
Cl Cl9 1 0.6555 0.3939 0.6392 1
Cl Cl10 1 0.3939 0.6555 0.8608 1
Cl Cl11 1 0.3939 0.3445 0.3608 1
Cl Cl12 1 0.6061 0.6555 0.3608 1
Cl Cl13 1 0.6061 0.3445 0.8608 1
Cl Cl14 1 0.1555 0.1061 0.3608 1
Cl Cl15 1 0.1061 0.1555 0.1392 1
] |
mp_20 | mp-13384 | ErAg(PSe3)2 | data_[Er2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6536]
_cell_length_b [6.6536]
_cell_length_c [15.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErAg(PSe3)2]
_chemical_formula_sum '[Er2 Ag2 P4 Se12]'
_cell_volume [583.9667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.7500 1
Er Er1 1 0.0000 0.0000 0.2500 1
Ag Ag2 1 0.3333 0.6667 0.7500 1
Ag Ag3 1 0.6667 0.3333 0.2500 1
P P4 1 0.6667 0.3333 0.6753 1
P P5 1 0.6667 0.3333 0.8247 1
P P6 1 0.3333 0.6667 0.3247 1
P P7 1 0.3333 0.6667 0.1753 1
Se Se8 1 0.0221 0.3438 0.1316 1
Se Se9 1 0.6562 0.6783 0.1316 1
Se Se10 1 0.3217 0.9779 0.1316 1
Se Se11 1 0.6562 0.9779 0.3684 1
Se Se12 1 0.3217 0.3438 0.3684 1
Se Se13 1 0.0221 0.6783 0.3684 1
Se Se14 1 0.9779 0.6562 0.8684 1
Se Se15 1 0.3438 0.3217 0.8684 1
Se Se16 1 0.6783 0.0221 0.8684 1
Se Se17 1 0.3438 0.0221 0.6316 1
Se Se18 1 0.6783 0.6562 0.6316 1
Se Se19 1 0.9779 0.3217 0.6316 1
] |
mp_20 | mp-21510 | K2NaInAs2 | data_[K4Na2In2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.1369]
_cell_length_b [9.1369]
_cell_length_c [9.1369]
_cell_angle_alpha [136.1435]
_cell_angle_beta [135.8427]
_cell_angle_gamma [63.9913]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2NaInAs2]
_chemical_formula_sum '[K4 Na2 In2 As4]'
_cell_volume [363.2224]
_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 1 0.6759 0.4153 0.7394 1
K K1 1 0.8241 0.0634 0.2394 1
K K2 1 0.1759 0.9366 0.7606 1
K K3 1 0.3241 0.5847 0.2606 1
Na Na4 1 0.7500 0.0000 0.7500 1
Na Na5 1 0.2500 0.0000 0.2500 1
In In6 1 0.2500 0.5000 0.7500 1
In In7 1 0.7500 0.5000 0.2500 1
As As8 1 0.3982 0.1807 0.7825 1
As As9 1 0.6018 0.8193 0.2175 1
As As10 1 0.1018 0.3842 0.2825 1
As As11 1 0.8982 0.6158 0.7175 1
] |
mp_20 | mp-1220781 | NaLi3V4O12 | data_[Na1Li3V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8431]
_cell_length_b [6.8431]
_cell_length_c [5.9226]
_cell_angle_alpha [75.0142]
_cell_angle_beta [75.0142]
_cell_angle_gamma [82.1514]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi3V4O12]
_chemical_formula_sum '[Na1 Li3 V4 O12]'
_cell_volume [258.0767]
_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
[
Na Na0 1 0.7126 0.2874 0.0000 1
Li Li1 1 0.9166 0.0834 0.5000 1
Li Li2 1 0.0864 0.9136 0.0000 1
Li Li3 1 0.2725 0.7275 0.5000 1
V V4 1 0.8068 0.6197 0.5011 1
V V5 1 0.3803 0.1932 0.4989 1
V V6 1 0.1966 0.3830 0.9957 1
V V7 1 0.6170 0.8034 0.0043 1
O O8 1 0.9080 0.3805 0.5446 1
O O9 1 0.6195 0.0920 0.4554 1
O O10 1 0.0880 0.6198 0.9557 1
O O11 1 0.3802 0.9120 0.0443 1
O O12 1 0.6317 0.6545 0.3038 1
O O13 1 0.3455 0.3683 0.6962 1
O O14 1 0.3620 0.3473 0.2032 1
O O15 1 0.6527 0.6380 0.7968 1
O O16 1 0.9947 0.7811 0.4073 1
O O17 1 0.2189 0.0053 0.5927 1
O O18 1 0.0206 0.2107 0.0991 1
O O19 1 0.7893 0.9794 0.9009 1
] |
mp_20 | mp-1226822 | Ce2Y(AlPd)3 | data_[Ce2Y1Al3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1994]
_cell_length_b [7.1994]
_cell_length_c [4.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.6098]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce2Y(AlPd)3]
_chemical_formula_sum '[Ce2 Y1 Al3 Pd3]'
_cell_volume [185.4247]
_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
[
Ce Ce0 1 0.5778 0.0002 0.5000 1
Ce Ce1 1 0.0002 0.5778 0.5000 1
Y Y2 1 0.4190 0.4190 0.5000 1
Al Al3 1 0.7666 0.7666 0.0000 1
Al Al4 1 0.2321 0.0013 0.0000 1
Al Al5 1 0.0013 0.2321 0.0000 1
Pd Pd6 1 0.6690 0.3334 0.0000 1
Pd Pd7 1 0.3334 0.6690 0.0000 1
Pd Pd8 1 0.0007 0.0007 0.5000 1
] |
mp_20 | mp-20334 | CoCu2O3 | data_[Co2Cu4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3468]
_cell_length_b [3.9413]
_cell_length_c [9.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoCu2O3]
_chemical_formula_sum '[Co2 Cu4 O6]'
_cell_volume [127.0438]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.1942 0.5000 0.5000 1
Co Co1 1 0.8058 0.0000 0.0000 1
Cu Cu2 1 0.6866 0.0000 0.6643 1
Cu Cu3 1 0.6866 0.0000 0.3357 1
Cu Cu4 1 0.3134 0.5000 0.8357 1
Cu Cu5 1 0.3134 0.5000 0.1643 1
O O6 1 0.3903 0.0000 0.1602 1
O O7 1 0.3903 0.0000 0.8398 1
O O8 1 0.6097 0.5000 0.3398 1
O O9 1 0.6097 0.5000 0.6602 1
O O10 1 0.9899 0.5000 0.0000 1
O O11 1 0.0101 0.0000 0.5000 1
] |
mp_20 | mp-997094 | SrAuO2 | data_[Sr2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1377]
_cell_length_b [6.1377]
_cell_length_c [3.6716]
_cell_angle_alpha [89.9819]
_cell_angle_beta [89.9819]
_cell_angle_gamma [108.5262]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrAuO2]
_chemical_formula_sum '[Sr2 Au2 O4]'
_cell_volume [131.1484]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.5000 0.0000 1
Sr Sr1 1 0.5000 0.0000 0.0000 1
Au Au2 1 0.0000 0.0000 0.5000 1
Au Au3 1 0.5000 0.5000 0.5000 1
O O4 1 0.2929 0.7071 0.5000 1
O O5 1 0.7071 0.2929 0.5000 1
O O6 1 0.7519 0.7519 0.2233 1
O O7 1 0.2481 0.2481 0.7767 1
] |
mp_20 | mvc-3973 | Ca2BiSbO6 | data_[Ca4Bi2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2396]
_cell_length_b [5.7689]
_cell_length_c [5.9726]
_cell_angle_alpha [89.5728]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2BiSbO6]
_chemical_formula_sum '[Ca4 Bi2 Sb2 O12]'
_cell_volume [283.8917]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.2500 0.4882 0.4434 1
Ca Ca1 1 0.7500 0.5118 0.5566 1
Ca Ca2 1 0.2500 0.0038 0.9487 1
Ca Ca3 1 0.7500 0.9962 0.0513 1
Bi Bi4 1 0.5000 0.5000 0.0000 1
Bi Bi5 1 0.0000 0.5000 0.0000 1
Sb Sb6 1 0.5000 0.0000 0.5000 1
Sb Sb7 1 0.0000 0.0000 0.5000 1
O O8 1 0.5614 0.7125 0.3328 1
O O9 1 0.9412 0.8395 0.7869 1
O O10 1 0.0614 0.2875 0.6672 1
O O11 1 0.4412 0.1605 0.2131 1
O O12 1 0.5588 0.8395 0.7869 1
O O13 1 0.0588 0.1605 0.2131 1
O O14 1 0.7500 0.1181 0.4448 1
O O15 1 0.9386 0.7125 0.3328 1
O O16 1 0.2500 0.6353 0.0744 1
O O17 1 0.4386 0.2875 0.6672 1
O O18 1 0.2500 0.8819 0.5552 1
O O19 1 0.7500 0.3647 0.9256 1
] |
mp_20 | mp-8560 | SF6 | data_[S1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1872]
_cell_length_b [5.1872]
_cell_length_c [5.1872]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S1 F6]'
_cell_volume [107.4450]
_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
[
S S0 1 0.0000 0.0000 0.0000 1
F F1 1 0.7334 0.0000 0.7334 1
F F2 1 0.2666 0.0000 0.2666 1
F F3 1 0.0000 0.2666 0.2666 1
F F4 1 0.0000 0.7334 0.7334 1
F F5 1 0.2666 0.2666 0.0000 1
F F6 1 0.7334 0.7334 0.0000 1
] |
mp_20 | mp-4475 | Tl(CoSe)2 | data_[Tl1Co2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3383]
_cell_length_b [7.3383]
_cell_length_c [7.3383]
_cell_angle_alpha [149.4659]
_cell_angle_beta [149.4659]
_cell_angle_gamma [43.7260]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl(CoSe)2]
_chemical_formula_sum '[Tl1 Co2 Se2]'
_cell_volume [101.7169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.7500 0.2500 0.5000 1
Co Co2 1 0.2500 0.7500 0.5000 1
Se Se3 1 0.6529 0.6529 0.0000 1
Se Se4 1 0.3471 0.3471 0.0000 1
] |
mp_20 | mp-20347 | NdSnPt | data_[Nd4Sn4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6494]
_cell_length_b [7.4828]
_cell_length_c [8.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdSnPt]
_chemical_formula_sum '[Nd4 Sn4 Pt4]'
_cell_volume [282.8073]
_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 1 0.7500 0.4881 0.8046 1
Nd Nd1 1 0.2500 0.0119 0.3046 1
Nd Nd2 1 0.7500 0.9881 0.6954 1
Nd Nd3 1 0.2500 0.5119 0.1954 1
Sn Sn4 1 0.2500 0.6771 0.5840 1
Sn Sn5 1 0.2500 0.1771 0.9160 1
Sn Sn6 1 0.7500 0.3229 0.4160 1
Sn Sn7 1 0.7500 0.8229 0.0840 1
Pt Pt8 1 0.2500 0.7893 0.9090 1
Pt Pt9 1 0.2500 0.2893 0.5910 1
Pt Pt10 1 0.7500 0.7107 0.4090 1
Pt Pt11 1 0.7500 0.2107 0.0910 1
] |
mp_20 | mp-1224395 | Hf(AlFe)6 | data_[Hf1Al6Fe6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4825]
_cell_length_b [6.4825]
_cell_length_c [6.4825]
_cell_angle_alpha [135.0917]
_cell_angle_beta [99.1009]
_cell_angle_gamma [97.6770]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf(AlFe)6]
_chemical_formula_sum '[Hf1 Al6 Fe6]'
_cell_volume [177.7164]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.3437 0.3437 0.0000 1
Al Al2 1 0.6563 0.6563 0.0000 1
Al Al3 1 0.6650 0.0000 0.6650 1
Al Al4 1 0.3350 0.0000 0.3350 1
Al Al5 1 0.8160 0.3160 0.5000 1
Al Al6 1 0.1840 0.6840 0.5000 1
Fe Fe7 1 0.5000 0.0000 0.0000 1
Fe Fe8 1 0.5000 0.5000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.5000 1
Fe Fe10 1 0.0000 0.5000 0.0000 1
Fe Fe11 1 0.2387 0.5000 0.7388 1
Fe Fe12 1 0.7612 0.5000 0.2612 1
] |
mp_20 | mp-1147589 | Ba2CuSeO2 | data_[Ba2Cu1Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0527]
_cell_length_b [4.0527]
_cell_length_c [7.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2CuSeO2]
_chemical_formula_sum '[Ba2 Cu1 Se1 O2]'
_cell_volume [124.1993]
_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 0.5000 0.5000 0.7488 1
Ba Ba1 1 0.5000 0.5000 0.2512 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.0000 0.0000 0.0000 1
O O4 1 0.0000 0.5000 0.5000 1
O O5 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1248625 | MgMn(SiO3)2 | data_[Mg2Mn2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4743]
_cell_length_b [6.8816]
_cell_length_c [6.8817]
_cell_angle_alpha [85.4352]
_cell_angle_beta [74.3127]
_cell_angle_gamma [74.3143]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgMn(SiO3)2]
_chemical_formula_sum '[Mg2 Mn2 Si4 O12]'
_cell_volume [240.2906]
_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 1 0.7500 0.2417 0.7584 1
Mg Mg1 1 0.2500 0.7584 0.2416 1
Mn Mn2 1 0.7500 0.8953 0.1047 1
Mn Mn3 1 0.2500 0.1046 0.8953 1
Si Si4 1 0.2095 0.2120 0.3842 1
Si Si5 1 0.2905 0.6158 0.7880 1
Si Si6 1 0.7095 0.3842 0.2120 1
Si Si7 1 0.7905 0.7880 0.6158 1
O O8 1 0.4269 0.3465 0.3528 1
O O9 1 0.0731 0.6472 0.6535 1
O O10 1 0.5731 0.6535 0.6472 1
O O11 1 0.9269 0.3528 0.3465 1
O O12 1 0.1284 0.1434 0.6183 1
O O13 1 0.3716 0.3817 0.8566 1
O O14 1 0.8716 0.8566 0.3817 1
O O15 1 0.6284 0.6183 0.1434 1
O O16 1 0.8324 0.2167 0.0304 1
O O17 1 0.6675 0.9696 0.7833 1
O O18 1 0.3325 0.0304 0.2166 1
O O19 1 0.1676 0.7833 0.9696 1
] |
mp_20 | mp-1106129 | Bi4Te2Br2O9 | data_[Bi4Te2Br2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5705]
_cell_length_b [5.5705]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi4Te2Br2O9]
_chemical_formula_sum '[Bi4 Te2 Br2 O9]'
_cell_volume [304.6241]
_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
[
Bi Bi0 1 0.0000 0.5000 0.5466 1
Bi Bi1 1 0.5000 0.0000 0.5466 1
Bi Bi2 1 0.0000 0.0000 0.7978 1
Bi Bi3 1 0.5000 0.5000 0.8098 1
Te Te4 1 0.5000 0.5000 0.2521 1
Te Te5 1 0.0000 0.0000 0.3008 1
Br Br6 1 0.5000 0.0000 0.9844 1
Br Br7 1 0.0000 0.5000 0.9844 1
O O8 1 0.7438 0.7438 0.6822 1
O O9 1 0.2562 0.2562 0.6822 1
O O10 1 0.7438 0.2562 0.6822 1
O O11 1 0.2562 0.7438 0.6822 1
O O12 1 0.7306 0.7306 0.3425 1
O O13 1 0.2694 0.2694 0.3425 1
O O14 1 0.7306 0.2694 0.3425 1
O O15 1 0.2694 0.7306 0.3425 1
O O16 1 0.0000 0.0000 0.4918 1
] |
mp_20 | mp-557163 | TaPbF7 | data_[Ta2Pb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4339]
_cell_length_b [4.9958]
_cell_length_c [6.8914]
_cell_angle_alpha [85.9790]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaPbF7]
_chemical_formula_sum '[Ta2 Pb2 F14]'
_cell_volume [255.3043]
_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 1 0.7500 0.5337 0.7823 1
Ta Ta1 1 0.2500 0.4663 0.2177 1
Pb Pb2 1 0.2500 0.0145 0.6836 1
Pb Pb3 1 0.7500 0.9855 0.3164 1
F F4 1 0.2500 0.6453 0.9494 1
F F5 1 0.4695 0.6734 0.2113 1
F F6 1 0.9695 0.3266 0.7887 1
F F7 1 0.5786 0.8009 0.6412 1
F F8 1 0.7500 0.4048 0.5121 1
F F9 1 0.2500 0.5952 0.4879 1
F F10 1 0.7500 0.3547 0.0506 1
F F11 1 0.9214 0.8009 0.6412 1
F F12 1 0.4214 0.1991 0.3588 1
F F13 1 0.2500 0.1710 0.0492 1
F F14 1 0.0786 0.1991 0.3588 1
F F15 1 0.5305 0.3266 0.7887 1
F F16 1 0.7500 0.8290 0.9508 1
F F17 1 0.0305 0.6734 0.2113 1
] |
mp_20 | mp-1210309 | Na3TbBr6 | data_[Na6Tb2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7398]
_cell_length_b [7.3823]
_cell_length_c [13.1694]
_cell_angle_alpha [56.6683]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3TbBr6]
_chemical_formula_sum '[Na6 Tb2 Br12]'
_cell_volume [628.6877]
_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 1 0.5000 0.5000 0.0000 1
Na Na1 1 0.0000 0.5000 0.5000 1
Na Na2 1 0.0663 0.7282 0.7583 1
Na Na3 1 0.9337 0.2718 0.2417 1
Na Na4 1 0.5663 0.2718 0.7417 1
Na Na5 1 0.4337 0.7282 0.2583 1
Tb Tb6 1 0.5000 0.0000 0.5000 1
Tb Tb7 1 0.0000 0.0000 0.0000 1
Br Br8 1 0.8076 0.7560 0.5786 1
Br Br9 1 0.1924 0.2440 0.4214 1
Br Br10 1 0.3076 0.2440 0.9214 1
Br Br11 1 0.6924 0.7560 0.0786 1
Br Br12 1 0.4286 0.8991 0.7376 1
Br Br13 1 0.5714 0.1009 0.2624 1
Br Br14 1 0.9286 0.1009 0.7624 1
Br Br15 1 0.0714 0.8991 0.2376 1
Br Br16 1 0.3218 0.6181 0.5656 1
Br Br17 1 0.6782 0.3819 0.4344 1
Br Br18 1 0.8218 0.3819 0.9344 1
Br Br19 1 0.1782 0.6181 0.0656 1
] |
mp_20 | mp-10225 | NaVS2 | data_[Na1V1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9797]
_cell_length_b [6.9797]
_cell_length_c [6.9797]
_cell_angle_alpha [29.6489]
_cell_angle_beta [29.6489]
_cell_angle_gamma [29.6489]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaVS2]
_chemical_formula_sum '[Na1 V1 S2]'
_cell_volume [73.6657]
_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
[
Na Na0 1 0.1662 0.1662 0.1662 1
V V1 1 0.9978 0.9978 0.9978 1
S S2 1 0.5977 0.5977 0.5977 1
S S3 1 0.3983 0.3983 0.3983 1
] |
mp_20 | mp-1219515 | Ru2SeS3 | data_[Ru4Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7485]
_cell_length_b [5.7467]
_cell_length_c [5.7497]
_cell_angle_alpha [89.2056]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ru2SeS3]
_chemical_formula_sum '[Ru4 Se2 S6]'
_cell_volume [189.9223]
_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
[
Ru Ru0 1 0.5031 0.9924 0.2481 1
Ru Ru1 1 0.0031 0.0076 0.7519 1
Ru Ru2 1 0.9951 0.5001 0.2403 1
Ru Ru3 1 0.4951 0.4999 0.7597 1
Se Se4 1 0.3837 0.3827 0.3669 1
Se Se5 1 0.8837 0.6173 0.6331 1
S S6 1 0.6172 0.6173 0.1306 1
S S7 1 0.1172 0.3827 0.8694 1
S S8 1 0.8866 0.1133 0.3610 1
S S9 1 0.3866 0.8867 0.6390 1
S S10 1 0.1143 0.8861 0.1355 1
S S11 1 0.6143 0.1139 0.8645 1
] |
mp_20 | mp-862866 | PaTe3 | data_[Pa2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7021]
_cell_length_b [6.7021]
_cell_length_c [5.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PaTe3]
_chemical_formula_sum '[Pa2 Te6]'
_cell_volume [220.2032]
_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
[
Pa Pa0 1 0.6667 0.3333 0.2500 1
Pa Pa1 1 0.3333 0.6667 0.7500 1
Te Te2 1 0.8244 0.1756 0.7500 1
Te Te3 1 0.3511 0.1756 0.7500 1
Te Te4 1 0.8244 0.6489 0.7500 1
Te Te5 1 0.1756 0.8244 0.2500 1
Te Te6 1 0.6489 0.8244 0.2500 1
Te Te7 1 0.1756 0.3511 0.2500 1
] |
mp_20 | mp-1219977 | PrCuGe | data_[Pr1Cu1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2390]
_cell_length_b [4.2390]
_cell_length_c [4.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrCuGe]
_chemical_formula_sum '[Pr1 Cu1 Ge1]'
_cell_volume [64.6910]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.3333 0.6667 0.0000 1
Cu Cu1 1 0.6667 0.3333 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-557296 | Sr2MnSbO6 | data_[Sr2Mn1Sb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7401]
_cell_length_b [5.7401]
_cell_length_c [5.7401]
_cell_angle_alpha [121.6455]
_cell_angle_beta [121.6455]
_cell_angle_gamma [87.1728]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2MnSbO6]
_chemical_formula_sum '[Sr2 Mn1 Sb1 O6]'
_cell_volume [130.2350]
_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 0.7500 0.2500 0.5000 1
Sr Sr1 1 0.2500 0.7500 0.5000 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
O O4 1 0.7373 0.7373 0.0000 1
O O5 1 0.2465 0.2465 0.4930 1
O O6 1 0.2465 0.7535 0.0000 1
O O7 1 0.7535 0.7535 0.5070 1
O O8 1 0.2627 0.2627 0.0000 1
O O9 1 0.7535 0.2465 0.0000 1
] |
mp_20 | mp-7376 | Sr3(AlSn)2 | data_[Sr3Al2Sn2]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.5747]
_cell_length_b [10.5747]
_cell_length_c [10.5747]
_cell_angle_alpha [155.3847]
_cell_angle_beta [152.7473]
_cell_angle_gamma [37.0490]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3(AlSn)2]
_chemical_formula_sum '[Sr3 Al2 Sn2]'
_cell_volume [225.2289]
_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 0.1823 0.1823 0.0000 1
Sr Sr1 1 0.8177 0.8177 0.0000 1
Sr Sr2 1 0.0000 0.5000 0.5000 1
Al Al3 1 0.4366 0.9366 0.5000 1
Al Al4 1 0.5634 0.0634 0.5000 1
Sn Sn5 1 0.3584 0.3584 0.0000 1
Sn Sn6 1 0.6416 0.6416 0.0000 1
] |
mp_20 | mp-559094 | Cu2H3ClO3 | data_[Cu4H6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1733]
_cell_length_b [5.7418]
_cell_length_c [5.8011]
_cell_angle_alpha [89.4006]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2H3ClO3]
_chemical_formula_sum '[Cu4 H6 Cl2 O6]'
_cell_volume [205.6109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.2500 0.5271 0.0075 1
Cu Cu1 1 0.0000 0.5000 0.5000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Cu Cu3 1 0.7500 0.4729 0.9925 1
H H4 1 0.9596 0.8021 0.8099 1
H H5 1 0.2500 0.1738 0.5340 1
H H6 1 0.7500 0.8262 0.4660 1
H H7 1 0.5404 0.8021 0.8099 1
H H8 1 0.0404 0.1979 0.1901 1
H H9 1 0.4596 0.1979 0.1901 1
Cl Cl10 1 0.7500 0.1088 0.7205 1
Cl Cl11 1 0.2500 0.8912 0.2795 1
O O12 1 0.4932 0.3670 0.1846 1
O O13 1 0.7500 0.6695 0.3967 1
O O14 1 0.2500 0.3305 0.6033 1
O O15 1 0.5068 0.6330 0.8154 1
O O16 1 0.9932 0.6330 0.8154 1
O O17 1 0.0068 0.3670 0.1846 1
] |
mp_20 | mp-1205575 | Sr2ScOsO6 | data_[Sr2Sc1Os1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7241]
_cell_length_b [5.7241]
_cell_length_c [5.7241]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2ScOsO6]
_chemical_formula_sum '[Sr2 Sc1 Os1 O6]'
_cell_volume [132.6198]
_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 0.2500 0.2500 0.2500 1
Sr Sr1 1 0.7500 0.7500 0.7500 1
Sc Sc2 1 0.5000 0.5000 0.5000 1
Os Os3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7565 0.2435 0.2435 1
O O5 1 0.2435 0.7565 0.7565 1
O O6 1 0.2435 0.7565 0.2435 1
O O7 1 0.7565 0.2435 0.7565 1
O O8 1 0.2435 0.2435 0.7565 1
O O9 1 0.7565 0.7565 0.2435 1
] |
mp_20 | mp-1187051 | Sm2CdIn | data_[Sm2Cd1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4138]
_cell_length_b [5.4138]
_cell_length_c [5.4138]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm2CdIn]
_chemical_formula_sum '[Sm2 Cd1 In1]'
_cell_volume [112.1986]
_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
[
Sm Sm0 1 0.7500 0.7500 0.7500 1
Sm Sm1 1 0.2500 0.2500 0.2500 1
Cd Cd2 1 0.5000 0.5000 0.5000 1
In In3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1019378 | Al3GaN4 | data_[Al3Ga1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4316]
_cell_length_b [4.4316]
_cell_length_c [4.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al3GaN4]
_chemical_formula_sum '[Al3 Ga1 N4]'
_cell_volume [87.0308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.0000 1
Al Al1 1 0.5000 0.0000 0.5000 1
Al Al2 1 0.0000 0.5000 0.5000 1
Ga Ga3 1 0.0000 0.0000 0.0000 1
N N4 1 0.7441 0.7441 0.2559 1
N N5 1 0.7441 0.2559 0.7441 1
N N6 1 0.2559 0.7441 0.7441 1
N N7 1 0.2559 0.2559 0.2559 1
] |
mp_20 | mp-1189929 | Li2PtF6 | data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7493]
_cell_length_b [4.7338]
_cell_length_c [10.4621]
_cell_angle_alpha [63.1688]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [209.8899]
_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 1 0.4824 0.6653 0.8368 1
Li Li1 1 0.9824 0.3347 0.6632 1
Li Li2 1 0.5176 0.3347 0.1632 1
Li Li3 1 0.0176 0.6653 0.3368 1
Pt Pt4 1 0.5000 0.0000 0.5000 1
Pt Pt5 1 0.0000 0.0000 0.0000 1
F F6 1 0.7946 0.2971 0.4980 1
F F7 1 0.2946 0.7029 0.0020 1
F F8 1 0.2054 0.7029 0.5020 1
F F9 1 0.7054 0.2971 0.9980 1
F F10 1 0.6877 0.6442 0.6614 1
F F11 1 0.1877 0.3558 0.8386 1
F F12 1 0.3123 0.3558 0.3386 1
F F13 1 0.8123 0.6442 0.1614 1
F F14 1 0.3053 0.0333 0.6598 1
F F15 1 0.8053 0.9667 0.8402 1
F F16 1 0.6947 0.9667 0.3402 1
F F17 1 0.1947 0.0333 0.1598 1
] |
mp_20 | mp-29364 | Li5SbO5 | data_[Li5Sb1O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3182]
_cell_length_b [5.3182]
_cell_length_c [5.8794]
_cell_angle_alpha [72.5997]
_cell_angle_beta [72.5997]
_cell_angle_gamma [44.9708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5SbO5]
_chemical_formula_sum '[Li5 Sb1 O5]'
_cell_volume [111.1984]
_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 0.7113 0.7113 0.6583 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.3114 0.3114 0.8608 1
Li Li3 1 0.6886 0.6886 0.1392 1
Li Li4 1 0.2887 0.2887 0.3417 1
Sb Sb5 1 0.0000 0.0000 0.0000 1
O O6 1 0.8561 0.8561 0.8262 1
O O7 1 0.5000 0.5000 0.0000 1
O O8 1 0.1569 0.1569 0.6829 1
O O9 1 0.8431 0.8431 0.3171 1
O O10 1 0.1439 0.1439 0.1738 1
] |
mp_20 | mp-3827 | KFeS2 | data_[K2Fe2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6472]
_cell_length_b [6.6472]
_cell_length_c [5.3710]
_cell_angle_alpha [78.4639]
_cell_angle_beta [78.4639]
_cell_angle_gamma [116.2340]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KFeS2]
_chemical_formula_sum '[K2 Fe2 S4]'
_cell_volume [197.0237]
_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 1 0.6419 0.3581 0.7500 1
K K1 1 0.3581 0.6419 0.2500 1
Fe Fe2 1 0.9979 0.0021 0.2500 1
Fe Fe3 1 0.0021 0.9979 0.7500 1
S S4 1 0.2967 0.0844 0.4028 1
S S5 1 0.9156 0.7033 0.0972 1
S S6 1 0.0844 0.2967 0.9028 1
S S7 1 0.7033 0.9156 0.5972 1
] |
mp_20 | mp-1186253 | Nd2MgCd | data_[Nd2Mg1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4698]
_cell_length_b [5.4698]
_cell_length_c [5.4698]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd2MgCd]
_chemical_formula_sum '[Nd2 Mg1 Cd1]'
_cell_volume [115.7179]
_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
[
Nd Nd0 1 0.7500 0.7500 0.7500 1
Nd Nd1 1 0.2500 0.2500 0.2500 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Cd Cd3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-4574 | YbTaO4 | data_[Yb2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5831]
_cell_length_b [5.0592]
_cell_length_c [5.5281]
_cell_angle_alpha [84.3433]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbTaO4]
_chemical_formula_sum '[Yb2 Ta2 O8]'
_cell_volume [155.3860]
_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
[
Yb Yb0 1 0.7738 0.0000 0.7500 1
Yb Yb1 1 0.2262 0.0000 0.2500 1
Ta Ta2 1 0.7117 0.5000 0.2500 1
Ta Ta3 1 0.2883 0.5000 0.7500 1
O O4 1 0.5614 0.2806 0.0159 1
O O5 1 0.5614 0.7194 0.4841 1
O O6 1 0.4386 0.7194 0.9841 1
O O7 1 0.4386 0.2806 0.5159 1
O O8 1 0.0816 0.7494 0.5977 1
O O9 1 0.0816 0.2506 0.9023 1
O O10 1 0.9184 0.2506 0.4023 1
O O11 1 0.9184 0.7494 0.0977 1
] |
mp_20 | mp-1184112 | Er2MgOs | data_[Er2Mg1Os1]
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
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9570]
_cell_length_b [4.9570]
_cell_length_c [4.9570]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er2MgOs]
_chemical_formula_sum '[Er2 Mg1 Os1]'
_cell_volume [86.1284]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.2500 0.2500 0.2500 1
Er Er1 1 0.7500 0.7500 0.7500 1
Mg Mg2 1 0.5000 0.5000 0.5000 1
Os Os3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-551131 | Co2AsClO4 | data_[Co4As2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7126]
_cell_length_b [4.9946]
_cell_length_c [6.9596]
_cell_angle_alpha [88.5054]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2AsClO4]
_chemical_formula_sum '[Co4 As2 Cl2 O8]'
_cell_volume [233.2536]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.2500 0.3497 0.7309 1
Co Co2 1 0.5000 0.0000 0.0000 1
Co Co3 1 0.7500 0.6503 0.2691 1
As As4 1 0.7500 0.5101 0.7601 1
As As5 1 0.2500 0.4899 0.2399 1
Cl Cl6 1 0.2500 0.8343 0.7675 1
Cl Cl7 1 0.7500 0.1657 0.2325 1
O O8 1 0.0439 0.6945 0.2014 1
O O9 1 0.2500 0.3235 0.4532 1
O O10 1 0.4561 0.6945 0.2014 1
O O11 1 0.9561 0.3055 0.7986 1
O O12 1 0.7500 0.6765 0.5468 1
O O13 1 0.2500 0.2401 0.0645 1
O O14 1 0.5439 0.3055 0.7986 1
O O15 1 0.7500 0.7599 0.9355 1
] |
mp_20 | mp-1228329 | Ba2PtAu | data_[Ba2Pt1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4464]
_cell_length_b [6.4464]
_cell_length_c [4.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [139.1154]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2PtAu]
_chemical_formula_sum '[Ba2 Pt1 Au1]'
_cell_volume [131.8334]
_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 0.1373 0.8627 0.5000 1
Ba Ba1 1 0.8633 0.1367 0.0000 1
Pt Pt2 1 0.4239 0.5761 0.5000 1
Au Au3 1 0.5756 0.4244 0.0000 1
] |
mp_20 | mp-7121 | Dy(AlSi)2 | data_[Dy1Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2151]
_cell_length_b [4.2151]
_cell_length_c [6.5567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy(AlSi)2]
_chemical_formula_sum '[Dy1 Al2 Si2]'
_cell_volume [100.8873]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.6667 0.3333 0.3548 1
Al Al2 1 0.3333 0.6667 0.6452 1
Si Si3 1 0.6667 0.3333 0.7407 1
Si Si4 1 0.3333 0.6667 0.2593 1
] |
mp_20 | mp-1079307 | Dy3(CoGe2)2 | data_[Dy3Co2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7043]
_cell_length_b [5.7043]
_cell_length_c [8.0074]
_cell_angle_alpha [73.5677]
_cell_angle_beta [73.5677]
_cell_angle_gamma [42.9932]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy3(CoGe2)2]
_chemical_formula_sum '[Dy3 Co2 Ge4]'
_cell_volume [169.2651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.3766 0.3766 0.6933 1
Dy Dy1 1 0.6234 0.6234 0.3067 1
Dy Dy2 1 0.0000 0.0000 0.0000 1
Co Co3 1 0.3091 0.3091 0.3716 1
Co Co4 1 0.6909 0.6909 0.6284 1
Ge Ge5 1 0.0983 0.0983 0.5998 1
Ge Ge6 1 0.9017 0.9017 0.4002 1
Ge Ge7 1 0.7100 0.7100 0.9205 1
Ge Ge8 1 0.2900 0.2900 0.0795 1
] |
mp_20 | mp-1219582 | RbAlNiF6 | data_[Rb2Al2Ni2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1525]
_cell_length_b [7.1525]
_cell_length_c [7.1525]
_cell_angle_alpha [120.3007]
_cell_angle_beta [119.5202]
_cell_angle_gamma [90.1565]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbAlNiF6]
_chemical_formula_sum '[Rb2 Al2 Ni2 F12]'
_cell_volume [259.0732]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.6212 0.8712 0.7500 1
Rb Rb1 1 0.3788 0.1288 0.2500 1
Al Al2 1 0.0000 0.5000 0.0000 1
Al Al3 1 0.0000 0.0000 0.5000 1
Ni Ni4 1 0.5000 0.5000 0.0000 1
Ni Ni5 1 0.0000 0.5000 0.5000 1
F F6 1 0.0488 0.7988 0.2500 1
F F7 1 0.6639 0.4139 0.2500 1
F F8 1 0.0577 0.8380 0.6406 1
F F9 1 0.6974 0.4172 0.8594 1
F F10 1 0.6974 0.8380 0.2802 1
F F11 1 0.0577 0.4172 0.2198 1
F F12 1 0.9512 0.2012 0.7500 1
F F13 1 0.3361 0.5861 0.7500 1
F F14 1 0.9423 0.1620 0.3594 1
F F15 1 0.3026 0.5828 0.1406 1
F F16 1 0.3026 0.1620 0.7198 1
F F17 1 0.9423 0.5828 0.7802 1
] |
mp_20 | mp-1207143 | LaCd2Cu | data_[La1Cd2Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0583]
_cell_length_b [5.0583]
_cell_length_c [5.0583]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaCd2Cu]
_chemical_formula_sum '[La1 Cd2 Cu1]'
_cell_volume [91.5141]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.2500 0.2500 0.2500 1
Cd Cd2 1 0.5000 0.5000 0.5000 1
Cu Cu3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1225505 | Er2InAg | data_[Er2In1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6691]
_cell_length_b [3.6691]
_cell_length_c [7.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er2InAg]
_chemical_formula_sum '[Er2 In1 Ag1]'
_cell_volume [99.3359]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.7655 1
Er Er1 1 0.0000 0.0000 0.2345 1
In In2 1 0.5000 0.5000 0.5000 1
Ag Ag3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-2498 | PrOs2 | data_[Pr2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4706]
_cell_length_b [5.4706]
_cell_length_c [5.4706]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrOs2]
_chemical_formula_sum '[Pr2 Os4]'
_cell_volume [115.7681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.7500 0.7500 0.7500 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
Os Os2 1 0.1250 0.6250 0.1250 1
Os Os3 1 0.1250 0.1250 0.6250 1
Os Os4 1 0.6250 0.1250 0.1250 1
Os Os5 1 0.1250 0.1250 0.1250 1
] |
mp_20 | mp-1217205 | Ti5CuS10 | data_[Ti5Cu1S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8933]
_cell_length_b [6.8104]
_cell_length_c [8.3333]
_cell_angle_alpha [107.9255]
_cell_angle_beta [110.6388]
_cell_angle_gamma [89.9401]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti5CuS10]
_chemical_formula_sum '[Ti5 Cu1 S10]'
_cell_volume [295.6269]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.3055 0.6012 0.1008 1
Ti Ti1 1 0.6945 0.3988 0.8992 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Ti Ti3 1 0.0979 0.1977 0.7050 1
Ti Ti4 1 0.9021 0.8023 0.2950 1
Cu Cu5 1 0.0000 0.5000 0.5000 1
S S6 1 0.3831 0.3461 0.6010 1
S S7 1 0.1873 0.9456 0.2027 1
S S8 1 0.9840 0.5479 0.8037 1
S S9 1 0.7837 0.1471 0.4011 1
S S10 1 0.5848 0.7462 0.0017 1
S S11 1 0.2163 0.8529 0.5989 1
S S12 1 0.0160 0.4521 0.1963 1
S S13 1 0.8127 0.0544 0.7973 1
S S14 1 0.6169 0.6539 0.3990 1
S S15 1 0.4152 0.2538 0.9983 1
] |
mp_20 | mp-25972 | MnPO4 | data_[Mn2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2969]
_cell_length_b [6.2266]
_cell_length_c [5.4484]
_cell_angle_alpha [77.0457]
_cell_angle_beta [56.2632]
_cell_angle_gamma [46.6910]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn2 P2 O8]'
_cell_volume [144.6810]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.2885 0.2115 0.2885 1
Mn Mn1 1 0.0385 0.9615 0.0385 1
P P2 1 0.6355 0.8645 0.6355 1
P P3 1 0.3855 0.6145 0.3855 1
O O4 1 0.2539 0.9284 0.3038 1
O O5 1 0.5961 0.0286 0.8592 1
O O6 1 0.3216 0.9961 0.7361 1
O O7 1 0.3038 0.5139 0.2539 1
O O8 1 0.2214 0.6539 0.7340 1
O O9 1 0.8592 0.5160 0.5961 1
O O10 1 0.7361 0.9462 0.3216 1
O O11 1 0.7340 0.3908 0.2214 1
] |
mp_20 | mp-755352 | Li2HfO3 | data_[Li4Hf2O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2666]
_cell_length_b [5.2666]
_cell_length_c [5.4114]
_cell_angle_alpha [78.4707]
_cell_angle_beta [78.4707]
_cell_angle_gamma [117.8392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2HfO3]
_chemical_formula_sum '[Li4 Hf2 O6]'
_cell_volume [122.3744]
_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 1 0.9242 0.0758 0.2500 1
Li Li1 1 0.2418 0.7582 0.2500 1
Li Li2 1 0.0758 0.9242 0.7500 1
Li Li3 1 0.7582 0.2418 0.7500 1
Hf Hf4 1 0.5908 0.4092 0.2500 1
Hf Hf5 1 0.4092 0.5908 0.7500 1
O O6 1 0.1971 0.3481 0.5154 1
O O7 1 0.3481 0.1971 0.0154 1
O O8 1 0.5000 0.0000 0.5000 1
O O9 1 0.8029 0.6519 0.4846 1
O O10 1 0.0000 0.5000 0.0000 1
O O11 1 0.6519 0.8029 0.9846 1
] |
mp_20 | mp-776331 | Zr5N5O2 | data_[Zr5N5O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5258]
_cell_length_b [5.5258]
_cell_length_c [9.2583]
_cell_angle_alpha [75.0419]
_cell_angle_beta [75.0419]
_cell_angle_gamma [32.7463]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr5N5O2]
_chemical_formula_sum '[Zr5 N5 O2]'
_cell_volume [147.2803]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.1210 0.1210 0.0711 1
Zr Zr1 1 0.7065 0.7065 0.6903 1
Zr Zr2 1 0.3012 0.3012 0.3073 1
Zr Zr3 1 0.8959 0.8959 0.9181 1
Zr Zr4 1 0.0042 0.0042 0.4954 1
N N5 1 0.5130 0.5130 0.9882 1
N N6 1 0.6604 0.6604 0.4421 1
N N7 1 0.7449 0.7449 0.1430 1
N N8 1 0.2719 0.2719 0.8480 1
N N9 1 0.3473 0.3473 0.5510 1
O O10 1 0.0513 0.0513 0.7072 1
O O11 1 0.9601 0.9601 0.2818 1
] |
mp_20 | mp-27791 | SrBe3O4 | data_[Sr2Be6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6222]
_cell_length_b [4.6222]
_cell_length_c [8.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrBe3O4]
_chemical_formula_sum '[Sr2 Be6 O8]'
_cell_volume [166.2881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.6667 0.3333 0.7500 1
Sr Sr1 1 0.3333 0.6667 0.2500 1
Be Be2 1 0.0000 0.0000 0.0000 1
Be Be3 1 0.0000 0.0000 0.5000 1
Be Be4 1 0.3333 0.6667 0.5713 1
Be Be5 1 0.3333 0.6667 0.9287 1
Be Be6 1 0.6667 0.3333 0.4287 1
Be Be7 1 0.6667 0.3333 0.0713 1
O O8 1 0.6661 0.0000 0.5000 1
O O9 1 0.3339 0.3339 0.0000 1
O O10 1 0.6667 0.3333 0.2500 1
O O11 1 0.3333 0.6667 0.7500 1
O O12 1 0.6661 0.0000 0.0000 1
O O13 1 0.3339 0.3339 0.5000 1
O O14 1 0.0000 0.6661 0.5000 1
O O15 1 0.0000 0.6661 0.0000 1
] |
mp_20 | mp-20324 | Ba2LuCu3O7 | data_[Ba2Lu1Cu3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8189]
_cell_length_b [3.8985]
_cell_length_c [11.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2LuCu3O7]
_chemical_formula_sum '[Ba2 Lu1 Cu3 O7]'
_cell_volume [175.7048]
_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 0.5000 0.5000 0.1821 1
Ba Ba1 1 0.5000 0.5000 0.8179 1
Lu Lu2 1 0.5000 0.5000 0.5000 1
Cu Cu3 1 0.0000 0.0000 0.3582 1
Cu Cu4 1 0.0000 0.0000 0.6418 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
O O6 1 0.0000 0.5000 0.0000 1
O O7 1 0.0000 0.5000 0.3836 1
O O8 1 0.0000 0.5000 0.6164 1
O O9 1 0.5000 0.0000 0.3842 1
O O10 1 0.5000 0.0000 0.6158 1
O O11 1 0.0000 0.0000 0.1600 1
O O12 1 0.0000 0.0000 0.8400 1
] |
mp_20 | mp-849493 | Li2FeF4 | data_[Li4Fe2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3727]
_cell_length_b [5.6327]
_cell_length_c [5.8671]
_cell_angle_alpha [61.5457]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [156.1037]
_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 1 0.6529 0.3472 0.1775 1
Li Li1 1 0.7029 0.1276 0.8195 1
Li Li2 1 0.2029 0.8724 0.1805 1
Li Li3 1 0.1529 0.6528 0.8225 1
Fe Fe4 1 0.1722 0.2550 0.4969 1
Fe Fe5 1 0.6722 0.7450 0.5031 1
F F6 1 0.9998 0.9894 0.3789 1
F F7 1 0.5345 0.0152 0.1449 1
F F8 1 0.3222 0.5067 0.1472 1
F F9 1 0.8244 0.4590 0.4031 1
F F10 1 0.3244 0.5410 0.5969 1
F F11 1 0.8222 0.4933 0.8528 1
F F12 1 0.0345 0.9848 0.8551 1
F F13 1 0.4998 0.0106 0.6211 1
] |
mp_20 | mp-753348 | Fe(CoO2)2 | data_[Fe2Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9399]
_cell_length_b [5.9399]
_cell_length_c [5.9399]
_cell_angle_alpha [60.8645]
_cell_angle_beta [88.6454]
_cell_angle_gamma [119.3066]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe(CoO2)2]
_chemical_formula_sum '[Fe2 Co4 O8]'
_cell_volume [149.8897]
_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 1 0.5000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
Co Co2 1 0.5000 0.0000 0.5000 1
Co Co3 1 0.1216 0.2500 0.1284 1
Co Co4 1 0.8784 0.7500 0.8716 1
Co Co5 1 0.0000 0.5000 0.5000 1
O O6 1 0.7413 0.4811 0.2777 1
O O7 1 0.7413 0.0189 0.7398 1
O O8 1 0.7467 0.4815 0.7347 1
O O9 1 0.2838 0.0185 0.7347 1
O O10 1 0.7162 0.9815 0.2653 1
O O11 1 0.2533 0.5185 0.2653 1
O O12 1 0.2587 0.9811 0.2602 1
O O13 1 0.2587 0.5189 0.7223 1
] |
mp_20 | mp-1185443 | LiYbPb2 | data_[Li1Yb1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3219]
_cell_length_b [5.3219]
_cell_length_c [5.3219]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiYbPb2]
_chemical_formula_sum '[Li1 Yb1 Pb2]'
_cell_volume [106.5844]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Yb Yb1 1 0.0000 0.0000 0.0000 1
Pb Pb2 1 0.2500 0.2500 0.2500 1
Pb Pb3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1207880 | USnRh2 | data_[U4Sn4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4180]
_cell_length_b [7.0168]
_cell_length_c [9.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [USnRh2]
_chemical_formula_sum '[U4 Sn4 Rh8]'
_cell_volume [305.4330]
_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
[
U U0 1 0.2500 0.3085 0.0987 1
U U1 1 0.7500 0.6915 0.9013 1
U U2 1 0.7500 0.8085 0.4013 1
U U3 1 0.2500 0.1915 0.5987 1
Sn Sn4 1 0.2500 0.7881 0.1401 1
Sn Sn5 1 0.7500 0.2119 0.8599 1
Sn Sn6 1 0.7500 0.2881 0.3599 1
Sn Sn7 1 0.2500 0.7119 0.6401 1
Rh Rh8 1 0.2500 0.5270 0.3905 1
Rh Rh9 1 0.7500 0.4730 0.6095 1
Rh Rh10 1 0.7500 0.0270 0.1095 1
Rh Rh11 1 0.2500 0.9730 0.8905 1
Rh Rh12 1 0.2500 0.0761 0.3213 1
Rh Rh13 1 0.7500 0.9239 0.6787 1
Rh Rh14 1 0.7500 0.5761 0.1787 1
Rh Rh15 1 0.2500 0.4239 0.8213 1
] |
mp_20 | mp-23177 | HgBr | data_[Hg2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6658]
_cell_length_b [6.6658]
_cell_length_c [6.6658]
_cell_angle_alpha [136.3105]
_cell_angle_beta [136.3105]
_cell_angle_gamma [63.5006]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgBr]
_chemical_formula_sum '[Hg2 Br2]'
_cell_volume [139.4811]
_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
[
Hg Hg0 1 0.8841 0.8841 0.0000 1
Hg Hg1 1 0.1159 0.1159 0.0000 1
Br Br2 1 0.6568 0.6568 0.0000 1
Br Br3 1 0.3432 0.3432 0.0000 1
] |
mp_20 | mp-1183051 | AcLa3 | data_[Ac2La6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6380]
_cell_length_b [7.6380]
_cell_length_c [6.2578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AcLa3]
_chemical_formula_sum '[Ac2 La6]'
_cell_volume [316.1661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 1 0.3333 0.6667 0.7500 1
Ac Ac1 1 0.6667 0.3333 0.2500 1
La La2 1 0.1635 0.3270 0.2500 1
La La3 1 0.6730 0.8365 0.2500 1
La La4 1 0.1635 0.8365 0.2500 1
La La5 1 0.8365 0.6730 0.7500 1
La La6 1 0.3270 0.1635 0.7500 1
La La7 1 0.8365 0.1635 0.7500 1
] |
mp_20 | mp-1079700 | Dy6CoTe2 | data_[Dy6Co1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3509]
_cell_length_b [8.3509]
_cell_length_c [3.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy6CoTe2]
_chemical_formula_sum '[Dy6 Co1 Te2]'
_cell_volume [235.0092]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.4018 0.5000 1
Dy Dy1 1 0.5982 0.5982 0.5000 1
Dy Dy2 1 0.4018 0.0000 0.5000 1
Dy Dy3 1 0.0000 0.7639 0.0000 1
Dy Dy4 1 0.2361 0.2361 0.0000 1
Dy Dy5 1 0.7639 0.0000 0.0000 1
Co Co6 1 0.0000 0.0000 0.5000 1
Te Te7 1 0.3333 0.6667 0.0000 1
Te Te8 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-1220417 | Nb6PdRh | data_[Nb6Pd1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1890]
_cell_length_b [5.1890]
_cell_length_c [5.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb6PdRh]
_chemical_formula_sum '[Nb6 Pd1 Rh1]'
_cell_volume [139.7177]
_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
[
Nb Nb0 1 0.0000 0.5000 0.7520 1
Nb Nb1 1 0.5000 0.2480 0.0000 1
Nb Nb2 1 0.7520 0.0000 0.5000 1
Nb Nb3 1 0.0000 0.5000 0.2480 1
Nb Nb4 1 0.5000 0.7520 0.0000 1
Nb Nb5 1 0.2480 0.0000 0.5000 1
Pd Pd6 1 0.5000 0.5000 0.5000 1
Rh Rh7 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-29562 | Tl2MoCl6 | data_[Tl2Mo1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1154]
_cell_length_b [7.1154]
_cell_length_c [7.1154]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2MoCl6]
_chemical_formula_sum '[Tl2 Mo1 Cl6]'
_cell_volume [254.7354]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.2500 0.2500 0.2500 1
Tl Tl1 1 0.7500 0.7500 0.7500 1
Mo Mo2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.2380 0.7620 0.2380 1
Cl Cl4 1 0.2380 0.7620 0.7620 1
Cl Cl5 1 0.7620 0.2380 0.2380 1
Cl Cl6 1 0.7620 0.7620 0.2380 1
Cl Cl7 1 0.2380 0.2380 0.7620 1
Cl Cl8 1 0.7620 0.2380 0.7620 1
] |
mp_20 | mp-9274 | Rb3Sb2Au3 | data_[Rb3Sb2Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2897]
_cell_length_b [8.2897]
_cell_length_c [8.2897]
_cell_angle_alpha [47.3531]
_cell_angle_beta [47.3531]
_cell_angle_gamma [47.3531]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb3Sb2Au3]
_chemical_formula_sum '[Rb3 Sb2 Au3]'
_cell_volume [281.9427]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Rb Rb1 1 0.9182 0.9182 0.9182 1
Rb Rb2 1 0.0818 0.0818 0.0818 1
Sb Sb3 1 0.2477 0.2477 0.2477 1
Sb Sb4 1 0.7523 0.7523 0.7523 1
Au Au5 1 0.0000 0.5000 0.5000 1
Au Au6 1 0.5000 0.0000 0.5000 1
Au Au7 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1184689 | Ho2NiRu | data_[Ho2Ni1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7749]
_cell_length_b [4.7749]
_cell_length_c [4.7749]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho2NiRu]
_chemical_formula_sum '[Ho2 Ni1 Ru1]'
_cell_volume [76.9777]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.2500 0.2500 0.2500 1
Ho Ho1 1 0.7500 0.7500 0.7500 1
Ni Ni2 1 0.5000 0.5000 0.5000 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1187927 | YbAlHg2 | data_[Yb1Al1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0231]
_cell_length_b [5.0231]
_cell_length_c [5.0231]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbAlHg2]
_chemical_formula_sum '[Yb1 Al1 Hg2]'
_cell_volume [89.6216]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-18881 | KCr4O8 | data_[K1Cr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1930]
_cell_length_b [7.1930]
_cell_length_c [7.1930]
_cell_angle_alpha [92.5047]
_cell_angle_beta [92.5047]
_cell_angle_gamma [155.8669]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCr4O8]
_chemical_formula_sum '[K1 Cr4 O8]'
_cell_volume [148.7968]
_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 0.0000 1
Cr Cr1 1 0.8354 0.3481 0.1835 1
Cr Cr2 1 0.1646 0.6519 0.8165 1
Cr Cr3 1 0.3481 0.1646 0.5127 1
Cr Cr4 1 0.6519 0.8354 0.4873 1
O O5 1 0.7977 0.1546 0.9524 1
O O6 1 0.2023 0.8454 0.0476 1
O O7 1 0.1546 0.2023 0.3569 1
O O8 1 0.8454 0.7977 0.6431 1
O O9 1 0.8373 0.5397 0.3770 1
O O10 1 0.1627 0.4603 0.6230 1
O O11 1 0.5397 0.1627 0.7024 1
O O12 1 0.4603 0.8373 0.2976 1
] |
mp_20 | mp-1215267 | ZrU4O10 | data_[Zr1U4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [15.6119]
_cell_length_b [15.6119]
_cell_length_c [15.6119]
_cell_angle_alpha [13.9965]
_cell_angle_beta [13.9965]
_cell_angle_gamma [13.9965]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrU4O10]
_chemical_formula_sum '[Zr1 U4 O10]'
_cell_volume [193.7299]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
U U1 1 0.6014 0.6014 0.6014 1
U U2 1 0.2004 0.2004 0.2004 1
U U3 1 0.7996 0.7996 0.7996 1
U U4 1 0.3986 0.3986 0.3986 1
O O5 1 0.0479 0.0479 0.0479 1
O O6 1 0.8502 0.8502 0.8502 1
O O7 1 0.4493 0.4493 0.4493 1
O O8 1 0.6518 0.6518 0.6518 1
O O9 1 0.2512 0.2512 0.2512 1
O O10 1 0.3482 0.3482 0.3482 1
O O11 1 0.1498 0.1498 0.1498 1
O O12 1 0.7488 0.7488 0.7488 1
O O13 1 0.9521 0.9521 0.9521 1
O O14 1 0.5507 0.5507 0.5507 1
] |
mp_20 | mp-972246 | Tb2ReC2 | data_[Tb8Re4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1565]
_cell_length_b [6.5918]
_cell_length_c [9.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2ReC2]
_chemical_formula_sum '[Tb8 Re4 C8]'
_cell_volume [336.6578]
_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 1 0.7500 0.8178 0.0548 1
Tb Tb1 1 0.2500 0.6822 0.5548 1
Tb Tb2 1 0.7500 0.3178 0.4452 1
Tb Tb3 1 0.2500 0.1822 0.9452 1
Tb Tb4 1 0.7500 0.4701 0.7839 1
Tb Tb5 1 0.2500 0.0299 0.2839 1
Tb Tb6 1 0.7500 0.9701 0.7161 1
Tb Tb7 1 0.2500 0.5299 0.2161 1
Re Re8 1 0.7500 0.2770 0.1350 1
Re Re9 1 0.2500 0.2230 0.6350 1
Re Re10 1 0.7500 0.7770 0.3650 1
Re Re11 1 0.2500 0.7230 0.8650 1
C C12 1 0.7500 0.1782 0.9516 1
C C13 1 0.2500 0.8218 0.0484 1
C C14 1 0.7500 0.6782 0.5484 1
C C15 1 0.2500 0.3218 0.4516 1
C C16 1 0.7500 0.0430 0.2589 1
C C17 1 0.2500 0.4570 0.7589 1
C C18 1 0.7500 0.5430 0.2411 1
C C19 1 0.2500 0.9570 0.7411 1
] |
mp_20 | mp-1113274 | Rb2CeAgF6 | data_[Rb2Ce1Ag1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7026]
_cell_length_b [6.7026]
_cell_length_c [6.7026]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2CeAgF6]
_chemical_formula_sum '[Rb2 Ce1 Ag1 F6]'
_cell_volume [212.9203]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.7500 0.7500 0.7500 1
Rb Rb1 1 0.2500 0.2500 0.2500 1
Ce Ce2 1 0.5000 0.5000 0.5000 1
Ag Ag3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7408 0.2592 0.2592 1
F F5 1 0.2592 0.2592 0.7408 1
F F6 1 0.2592 0.7408 0.7408 1
F F7 1 0.2592 0.7408 0.2592 1
F F8 1 0.7408 0.2592 0.7408 1
F F9 1 0.7408 0.7408 0.2592 1
] |
mp_20 | mp-755786 | Li5Fe3(NiO5)2 | data_[Li5Fe3Ni2O10]
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 [5.1687]
_cell_length_b [5.0948]
_cell_length_c [7.8296]
_cell_angle_alpha [110.0836]
_cell_angle_beta [102.9770]
_cell_angle_gamma [98.5035]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe3(NiO5)2]
_chemical_formula_sum '[Li5 Fe3 Ni2 O10]'
_cell_volume [182.9075]
_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 0.2210 0.8987 0.4131 1
Li Li1 1 0.3856 0.2880 0.7750 1
Li Li2 1 0.5000 0.5000 0.5000 1
Li Li3 1 0.6144 0.7119 0.2250 1
Li Li4 1 0.7790 0.1013 0.5869 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
Fe Fe6 1 0.6868 0.8892 0.8826 1
Fe Fe7 1 0.3132 0.1108 0.1174 1
Ni Ni8 1 0.0993 0.7008 0.6923 1
Ni Ni9 1 0.9007 0.2992 0.3077 1
O O10 1 0.0487 0.0954 0.8571 1
O O11 1 0.3256 0.7080 0.9338 1
O O12 1 0.1260 0.3204 0.5411 1
O O13 1 0.2430 0.4918 0.2313 1
O O14 1 0.4561 0.9024 0.6611 1
O O15 1 0.5439 0.0976 0.3389 1
O O16 1 0.7570 0.5082 0.7687 1
O O17 1 0.8740 0.6796 0.4589 1
O O18 1 0.6744 0.2920 0.0662 1
O O19 1 0.9513 0.9046 0.1429 1
] |
mp_20 | mp-22957 | SrClF | data_[Sr2Cl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1812]
_cell_length_b [4.1812]
_cell_length_c [7.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrClF]
_chemical_formula_sum '[Sr2 Cl2 F2]'
_cell_volume [122.7199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.5000 0.7988 1
Sr Sr1 1 0.5000 0.0000 0.2012 1
Cl Cl2 1 0.5000 0.0000 0.6430 1
Cl Cl3 1 0.0000 0.5000 0.3570 1
F F4 1 0.5000 0.5000 0.0000 1
F F5 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-776473 | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4628]
_cell_length_b [5.5276]
_cell_length_c [10.8926]
_cell_angle_alpha [91.7571]
_cell_angle_beta [91.6776]
_cell_angle_gamma [118.3433]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [288.9905]
_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
[
V V0 1 0.9573 0.9408 0.0262 1
V V1 1 0.9764 0.9570 0.5210 1
V V2 1 0.4604 0.4756 0.7778 1
V V3 1 0.5237 0.5438 0.2725 1
O O4 1 0.7742 0.6956 0.5952 1
O O5 1 0.7515 0.6837 0.1089 1
O O6 1 0.7477 0.8176 0.3589 1
O O7 1 0.2594 0.3317 0.8877 1
F F8 1 0.1718 0.8302 0.9503 1
F F9 1 0.2182 0.8721 0.4521 1
F F10 1 0.2278 0.1501 0.1405 1
F F11 1 0.2544 0.1755 0.6480 1
F F12 1 0.3238 0.6683 0.7019 1
F F13 1 0.3049 0.6498 0.1946 1
F F14 1 0.7081 0.3544 0.7825 1
F F15 1 0.6810 0.3292 0.2738 1
F F16 1 0.7297 0.8084 0.8628 1
F F17 1 0.8111 0.1652 0.0297 1
F F18 1 0.8421 0.1915 0.5324 1
F F19 1 0.2765 0.3594 0.3832 1
] |
mp_20 | mp-1540553 | Rb2Ti(TeO4)3 | data_[Rb2Ti1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2309]
_cell_length_b [7.2752]
_cell_length_c [7.2309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [60.4060]
_cell_angle_gamma [120.2029]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2Ti(TeO4)3]
_chemical_formula_sum '[Rb2 Ti1 Te3 O12]'
_cell_volume [269.7890]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.2618 0.1282 0.6309 1
Rb Rb1 1 0.7382 0.8664 0.3691 1
Ti Ti2 1 0.0000 0.4973 0.0000 1
Te Te3 1 0.5000 0.4973 1.0000 1
Te Te4 1 0.5000 0.9973 0.0000 1
Te Te5 1 0.0000 0.4973 0.5000 1
O O6 1 0.6518 0.8233 0.9294 1
O O7 1 0.8688 0.4317 0.3193 1
O O8 1 0.2537 0.4318 0.9344 1
O O9 1 0.2553 0.8233 0.3259 1
O O10 1 0.2537 0.8166 0.9344 1
O O11 1 0.2553 0.4267 0.3259 1
O O12 1 0.3482 0.1714 0.0706 1
O O13 1 0.1312 0.5629 0.6807 1
O O14 1 0.7463 0.5629 0.0656 1
O O15 1 0.7447 0.1714 0.6741 1
O O16 1 0.7463 0.1780 0.0656 1
O O17 1 0.7447 0.5680 0.6741 1
] |
mp_20 | mp-1186122 | NaCd2Rh | data_[Na1Cd2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7650]
_cell_length_b [4.7650]
_cell_length_c [4.7650]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCd2Rh]
_chemical_formula_sum '[Na1 Cd2 Rh1]'
_cell_volume [76.5024]
_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
[
Na Na0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.7500 0.7500 0.7500 1
Cd Cd2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-2463 | LuFe2 | data_[Lu2Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0531]
_cell_length_b [5.0531]
_cell_length_c [5.0531]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuFe2]
_chemical_formula_sum '[Lu2 Fe4]'
_cell_volume [91.2359]
_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
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Lu Lu1 1 0.7500 0.7500 0.7500 1
Fe Fe2 1 0.1250 0.1250 0.1250 1
Fe Fe3 1 0.6250 0.1250 0.1250 1
Fe Fe4 1 0.1250 0.6250 0.1250 1
Fe Fe5 1 0.1250 0.1250 0.6250 1
] |
mp_20 | mp-2133 | ZnO | data_[Zn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2891]
_cell_length_b [3.2891]
_cell_length_c [5.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn2 O2]'
_cell_volume [49.7187]
_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
[
Zn Zn0 1 0.6667 0.3333 0.5005 1
Zn Zn1 1 0.3333 0.6667 0.0005 1
O O2 1 0.6667 0.3333 0.8798 1
O O3 1 0.3333 0.6667 0.3798 1
] |
mp_20 | mp-1227425 | BiBPbS4 | data_[Bi2B2Pb2S8]
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
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1383]
_cell_length_b [6.3223]
_cell_length_c [9.4067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BiBPbS4]
_chemical_formula_sum '[Bi2 B2 Pb2 S8]'
_cell_volume [347.8571]
_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 1 0.6849 0.2504 0.8500 1
Bi Bi1 1 0.3151 0.7504 0.1500 1
B B2 1 0.1591 0.2498 0.1961 1
B B3 1 0.8409 0.7498 0.8039 1
Pb Pb4 1 0.7335 0.3096 0.4443 1
Pb Pb5 1 0.2665 0.8096 0.5557 1
S S6 1 0.3940 0.2432 0.5825 1
S S7 1 0.6060 0.7432 0.4175 1
S S8 1 0.0118 0.4925 0.2107 1
S S9 1 0.9882 0.9925 0.7893 1
S S10 1 0.9857 0.5068 0.7857 1
S S11 1 0.0143 0.0068 0.2143 1
S S12 1 0.4298 0.2485 0.1534 1
S S13 1 0.5702 0.7485 0.8466 1
] |
mp_20 | mp-1030504 | MoW3Se8 | data_[Mo1W3Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3213]
_cell_length_b [3.3213]
_cell_length_c [37.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoW3Se8]
_chemical_formula_sum '[Mo1 W3 Se8]'
_cell_volume [361.7889]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
W W1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6575 1
Se Se4 1 0.0000 0.0000 0.3263 1
Se Se5 1 0.0000 0.0000 0.7020 1
Se Se6 1 0.3333 0.6667 0.0497 1
Se Se7 1 0.3333 0.6667 0.4252 1
Se Se8 1 0.3333 0.6667 0.1382 1
Se Se9 1 0.3333 0.6667 0.5141 1
Se Se10 1 0.0000 0.0000 0.2373 1
Se Se11 1 0.0000 0.0000 0.6131 1
] |
mp_20 | mp-7650 | RbScO2 | data_[Rb2Sc2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2850]
_cell_length_b [3.2850]
_cell_length_c [12.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbScO2]
_chemical_formula_sum '[Rb2 Sc2 O4]'
_cell_volume [120.3777]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.3333 0.6667 0.7500 1
Rb Rb1 1 0.6667 0.3333 0.2500 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Sc Sc3 1 0.0000 0.0000 0.5000 1
O O4 1 0.3333 0.6667 0.4160 1
O O5 1 0.6667 0.3333 0.9160 1
O O6 1 0.3333 0.6667 0.0840 1
O O7 1 0.6667 0.3333 0.5840 1
] |
mp_20 | mp-1112120 | Cs2RbScCl6 | data_[Cs2Rb1Sc1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9838]
_cell_length_b [7.9838]
_cell_length_c [7.9838]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2RbScCl6]
_chemical_formula_sum '[Cs2 Rb1 Sc1 Cl6]'
_cell_volume [359.8447]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Rb Rb2 1 0.5000 0.5000 0.5000 1
Sc Sc3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7782 0.2218 0.2218 1
Cl Cl5 1 0.2218 0.2218 0.7782 1
Cl Cl6 1 0.2218 0.7782 0.7782 1
Cl Cl7 1 0.2218 0.7782 0.2218 1
Cl Cl8 1 0.7782 0.2218 0.7782 1
Cl Cl9 1 0.7782 0.7782 0.2218 1
] |
mp_20 | mp-1188827 | MgCu2SiSe4 | data_[Mg2Cu4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5624]
_cell_length_b [6.8521]
_cell_length_c [8.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCu2SiSe4]
_chemical_formula_sum '[Mg2 Cu4 Si2 Se8]'
_cell_volume [360.2457]
_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 1 0.9946 0.6536 0.5000 1
Mg Mg1 1 0.4946 0.3464 0.0000 1
Cu Cu2 1 0.0068 0.1785 0.7531 1
Cu Cu3 1 0.0068 0.1785 0.2469 1
Cu Cu4 1 0.5068 0.8215 0.7469 1
Cu Cu5 1 0.5068 0.8215 0.2531 1
Si Si6 1 0.4980 0.3235 0.5000 1
Si Si7 1 0.9980 0.6765 0.0000 1
Se Se8 1 0.3750 0.1579 0.7320 1
Se Se9 1 0.3750 0.1579 0.2680 1
Se Se10 1 0.8750 0.8421 0.7680 1
Se Se11 1 0.8750 0.8421 0.2320 1
Se Se12 1 0.8515 0.3041 0.5000 1
Se Se13 1 0.3515 0.6959 0.0000 1
Se Se14 1 0.3921 0.6462 0.5000 1
Se Se15 1 0.8921 0.3538 0.0000 1
] |
mp_20 | mp-11660 | Hf3N4 | data_[Hf6N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8154]
_cell_length_b [5.8154]
_cell_length_c [5.8154]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf6 N8]'
_cell_volume [151.4007]
_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 1 0.8750 0.2500 0.1250 1
Hf Hf1 1 0.1250 0.8750 0.2500 1
Hf Hf2 1 0.3750 0.6250 0.7500 1
Hf Hf3 1 0.2500 0.1250 0.8750 1
Hf Hf4 1 0.7500 0.3750 0.6250 1
Hf Hf5 1 0.6250 0.7500 0.3750 1
N N6 1 0.5000 0.0000 0.6337 1
N N7 1 0.1337 0.5000 0.0000 1
N N8 1 0.3663 0.3663 0.3663 1
N N9 1 0.0000 0.1337 0.5000 1
N N10 1 0.8663 0.8663 0.8663 1
N N11 1 0.0000 0.6337 0.5000 1
N N12 1 0.5000 0.0000 0.1337 1
N N13 1 0.6337 0.5000 0.0000 1
] |
mp_20 | mp-1189057 | LuGePd2 | data_[Lu4Ge4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5813]
_cell_length_b [7.1979]
_cell_length_c [7.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuGePd2]
_chemical_formula_sum '[Lu4 Ge4 Pd8]'
_cell_volume [289.4776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.3558 0.7500 0.0232 1
Lu Lu1 1 0.1442 0.7500 0.5232 1
Lu Lu2 1 0.6442 0.2500 0.9768 1
Lu Lu3 1 0.8558 0.2500 0.4768 1
Ge Ge4 1 0.6383 0.7500 0.3802 1
Ge Ge5 1 0.8617 0.7500 0.8802 1
Ge Ge6 1 0.3617 0.2500 0.6198 1
Ge Ge7 1 0.1383 0.2500 0.1198 1
Pd Pd8 1 0.9125 0.5511 0.1855 1
Pd Pd9 1 0.5875 0.9489 0.6855 1
Pd Pd10 1 0.0875 0.0511 0.8145 1
Pd Pd11 1 0.4125 0.4489 0.3145 1
Pd Pd12 1 0.0875 0.4489 0.8145 1
Pd Pd13 1 0.4125 0.0511 0.3145 1
Pd Pd14 1 0.9125 0.9489 0.1855 1
Pd Pd15 1 0.5875 0.5511 0.6855 1
] |
mp_20 | mp-758265 | LiCu2F6 | data_[Li2Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6719]
_cell_length_b [4.6719]
_cell_length_c [9.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCu2F6]
_chemical_formula_sum '[Li2 Cu4 F12]'
_cell_volume [197.8971]
_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 1 0.5000 0.5000 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.5000 0.5000 0.6687 1
Cu Cu3 1 0.5000 0.5000 0.3313 1
Cu Cu4 1 0.0000 0.0000 0.8313 1
Cu Cu5 1 0.0000 0.0000 0.1687 1
F F6 1 0.6897 0.3103 0.5000 1
F F7 1 0.6976 0.3024 0.8285 1
F F8 1 0.6976 0.3024 0.1715 1
F F9 1 0.8024 0.8024 0.6715 1
F F10 1 0.8024 0.8024 0.3285 1
F F11 1 0.8103 0.8103 0.0000 1
F F12 1 0.1897 0.1897 0.0000 1
F F13 1 0.1976 0.1976 0.6715 1
F F14 1 0.1976 0.1976 0.3285 1
F F15 1 0.3024 0.6976 0.1715 1
F F16 1 0.3024 0.6976 0.8285 1
F F17 1 0.3103 0.6897 0.5000 1
] |
mp_20 | mp-30750 | CeAl4Ni | data_[Ce2Al8Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.0656]
_cell_length_b [8.0656]
_cell_length_c [6.5947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [150.4038]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeAl4Ni]
_chemical_formula_sum '[Ce2 Al8 Ni2]'
_cell_volume [211.8788]
_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
[
Ce Ce0 1 0.8855 0.1145 0.2500 1
Ce Ce1 1 0.1145 0.8855 0.7500 1
Al Al2 1 0.5000 0.5000 0.0000 1
Al Al3 1 0.5000 0.5000 0.5000 1
Al Al4 1 0.9226 0.0774 0.7500 1
Al Al5 1 0.0774 0.9226 0.2500 1
Al Al6 1 0.3108 0.6892 0.9475 1
Al Al7 1 0.6892 0.3108 0.0525 1
Al Al8 1 0.6892 0.3108 0.4475 1
Al Al9 1 0.3108 0.6892 0.5525 1
Ni Ni10 1 0.2260 0.7740 0.2500 1
Ni Ni11 1 0.7740 0.2260 0.7500 1
] |
mp_20 | mp-1069533 | Hf2SN2 | data_[Hf2S1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3450]
_cell_length_b [6.3450]
_cell_length_c [6.3450]
_cell_angle_alpha [147.8762]
_cell_angle_beta [141.7879]
_cell_angle_gamma [50.7558]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf2SN2]
_chemical_formula_sum '[Hf2 S1 N2]'
_cell_volume [83.6041]
_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 0.8257 0.3257 0.5000 1
Hf Hf1 1 0.1743 0.6743 0.5000 1
S S2 1 0.0000 0.0000 0.0000 1
N N3 1 0.7206 0.7206 0.0000 1
N N4 1 0.2794 0.2794 0.0000 1
] |
mp_20 | mp-1224091 | InCuTe2 | data_[In1Cu1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4605]
_cell_length_b [4.4605]
_cell_length_c [6.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InCuTe2]
_chemical_formula_sum '[In1 Cu1 Te2]'
_cell_volume [125.2011]
_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 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Te Te2 1 0.0000 0.5000 0.2162 1
Te Te3 1 0.5000 0.0000 0.7838 1
] |
mp_20 | mp-1014219 | HfZn | data_[Hf1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3036]
_cell_length_b [3.3036]
_cell_length_c [3.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfZn]
_chemical_formula_sum '[Hf1 Zn1]'
_cell_volume [36.0534]
_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 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1217066 | Ti2Be3Ga | data_[Ti2Be3Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6574]
_cell_length_b [4.6574]
_cell_length_c [4.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [60.4036]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2Be3Ga]
_chemical_formula_sum '[Ti2 Be3 Ga1]'
_cell_volume [72.7560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5005 0.7502 0.7493 1
Ti Ti1 1 0.9995 0.9998 0.0007 1
Be Be2 1 0.2500 0.3750 0.3750 1
Be Be3 1 0.2500 0.8750 0.3750 1
Be Be4 1 0.7500 0.3750 0.3750 1
Ga Ga5 1 0.7500 0.3750 0.8750 1
] |
mp_20 | mp-491 | La3Se4 | data_[La6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8775]
_cell_length_b [7.8775]
_cell_length_c [7.8775]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3Se4]
_chemical_formula_sum '[La6 Se8]'
_cell_volume [376.3107]
_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 1 0.8750 0.1250 0.7500 1
La La1 1 0.3750 0.2500 0.6250 1
La La2 1 0.1250 0.7500 0.8750 1
La La3 1 0.7500 0.8750 0.1250 1
La La4 1 0.2500 0.6250 0.3750 1
La La5 1 0.6250 0.3750 0.2500 1
Se Se6 1 0.6509 0.6509 0.6509 1
Se Se7 1 0.5000 0.0000 0.3491 1
Se Se8 1 0.0000 0.3491 0.5000 1
Se Se9 1 0.3491 0.5000 0.0000 1
Se Se10 1 0.0000 0.8491 0.5000 1
Se Se11 1 0.8491 0.5000 0.0000 1
Se Se12 1 0.1509 0.1509 0.1509 1
Se Se13 1 0.5000 0.0000 0.8491 1
] |
mp_20 | mp-1222686 | LiCuRu2(RhO4)2 | data_[Li1Cu1Ru2Rh2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1459]
_cell_length_b [6.1459]
_cell_length_c [6.1459]
_cell_angle_alpha [125.1610]
_cell_angle_beta [118.7430]
_cell_angle_gamma [86.7463]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuRu2(RhO4)2]
_chemical_formula_sum '[Li1 Cu1 Ru2 Rh2 O8]'
_cell_volume [158.3562]
_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 0.3799 0.3799 0.0000 1
Cu Cu1 1 0.1320 0.6320 0.5000 1
Ru Ru2 1 0.7500 0.0272 0.2772 1
Ru Ru3 1 0.7500 0.4728 0.7228 1
Rh Rh4 1 0.7516 0.9989 0.7527 1
Rh Rh5 1 0.2463 0.9989 0.2473 1
O O6 1 0.9828 0.7663 0.2165 1
O O7 1 0.5498 0.7663 0.7835 1
O O8 1 0.9784 0.7392 0.7608 1
O O9 1 0.9784 0.2176 0.2392 1
O O10 1 0.4820 0.2309 0.2511 1
O O11 1 0.9797 0.2309 0.7489 1
O O12 1 0.5195 0.2502 0.7306 1
O O13 1 0.5195 0.7889 0.2694 1
] |
mp_20 | mp-864769 | LiYb2Tl | data_[Li1Yb2Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4398]
_cell_length_b [5.4398]
_cell_length_c [5.4398]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiYb2Tl]
_chemical_formula_sum '[Li1 Yb2 Tl1]'
_cell_volume [113.8239]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Yb Yb1 1 0.7500 0.7500 0.7500 1
Yb Yb2 1 0.2500 0.2500 0.2500 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1213025 | ErSbRh | data_[Er4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5073]
_cell_length_b [7.1732]
_cell_length_c [7.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErSbRh]
_chemical_formula_sum '[Er4 Sb4 Rh4]'
_cell_volume [255.2540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.2500 0.5125 0.1938 1
Er Er1 1 0.7500 0.4875 0.8062 1
Er Er2 1 0.7500 0.9875 0.6938 1
Er Er3 1 0.2500 0.0125 0.3062 1
Sb Sb4 1 0.2500 0.6829 0.5894 1
Sb Sb5 1 0.7500 0.3171 0.4106 1
Sb Sb6 1 0.7500 0.8171 0.0894 1
Sb Sb7 1 0.2500 0.1829 0.9106 1
Rh Rh8 1 0.2500 0.7955 0.9116 1
Rh Rh9 1 0.7500 0.2045 0.0884 1
Rh Rh10 1 0.7500 0.7045 0.4116 1
Rh Rh11 1 0.2500 0.2955 0.5884 1
] |
mp_20 | mp-20381 | HfGaPd | data_[Hf6Ga6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2042]
_cell_length_b [7.2042]
_cell_length_c [6.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfGaPd]
_chemical_formula_sum '[Hf6 Ga6 Pd6]'
_cell_volume [312.2171]
_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
[
Hf Hf0 1 0.6120 0.5914 0.2500 1
Hf Hf1 1 0.0206 0.4086 0.7500 1
Hf Hf2 1 0.4086 0.0206 0.2500 1
Hf Hf3 1 0.9794 0.3880 0.2500 1
Hf Hf4 1 0.3880 0.9794 0.7500 1
Hf Hf5 1 0.5914 0.6120 0.7500 1
Ga Ga6 1 0.2684 0.2684 0.5000 1
Ga Ga7 1 0.7316 0.0000 0.5000 1
Ga Ga8 1 0.0000 0.7316 0.5000 1
Ga Ga9 1 0.7316 0.0000 0.0000 1
Ga Ga10 1 0.2684 0.2684 0.0000 1
Ga Ga11 1 0.0000 0.7316 0.0000 1
Pd Pd12 1 0.3333 0.6667 0.4694 1
Pd Pd13 1 0.0000 0.0000 0.7500 1
Pd Pd14 1 0.0000 0.0000 0.2500 1
Pd Pd15 1 0.3333 0.6667 0.0306 1
Pd Pd16 1 0.6667 0.3333 0.5306 1
Pd Pd17 1 0.6667 0.3333 0.9694 1
] |
mp_20 | mp-568182 | Ce(CoAs)2 | data_[Ce1Co2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8361]
_cell_length_b [5.8361]
_cell_length_c [5.8361]
_cell_angle_alpha [139.5275]
_cell_angle_beta [139.5275]
_cell_angle_gamma [58.5714]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce(CoAs)2]
_chemical_formula_sum '[Ce1 Co2 As2]'
_cell_volume [82.9718]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.7500 0.2500 0.5000 1
Co Co2 1 0.2500 0.7500 0.5000 1
As As3 1 0.3665 0.3665 0.0000 1
As As4 1 0.6335 0.6335 0.0000 1
] |
mp_20 | mp-23950 | K(BH)3 | data_[K2B6H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2931]
_cell_length_b [6.2931]
_cell_length_c [6.2931]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K(BH)3]
_chemical_formula_sum '[K2 B6 H6]'
_cell_volume [176.2335]
_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 1 0.2500 0.2500 0.2500 1
K K1 1 0.7500 0.7500 0.7500 1
B B2 1 0.8626 0.1374 0.8626 1
B B3 1 0.8626 0.8626 0.1374 1
B B4 1 0.1374 0.8626 0.8626 1
B B5 1 0.1374 0.1374 0.8626 1
B B6 1 0.1374 0.8626 0.1374 1
B B7 1 0.8626 0.1374 0.1374 1
H H8 1 0.7269 0.7269 0.2731 1
H H9 1 0.7269 0.2731 0.7269 1
H H10 1 0.2731 0.7269 0.7269 1
H H11 1 0.2731 0.2731 0.7269 1
H H12 1 0.2731 0.7269 0.2731 1
H H13 1 0.7269 0.2731 0.2731 1
] |
mp_20 | mp-972176 | Zr5Al3C | data_[Zr10Al6C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3385]
_cell_length_b [8.3385]
_cell_length_c [5.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr5Al3C]
_chemical_formula_sum '[Zr10 Al6 C2]'
_cell_volume [338.6833]
_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
[
Zr Zr0 1 0.6667 0.3333 0.0000 1
Zr Zr1 1 0.3333 0.6667 0.0000 1
Zr Zr2 1 0.2239 0.0000 0.2500 1
Zr Zr3 1 0.0000 0.2239 0.2500 1
Zr Zr4 1 0.7761 0.7761 0.2500 1
Zr Zr5 1 0.6667 0.3333 0.5000 1
Zr Zr6 1 0.3333 0.6667 0.5000 1
Zr Zr7 1 0.7761 0.0000 0.7500 1
Zr Zr8 1 0.0000 0.7761 0.7500 1
Zr Zr9 1 0.2239 0.2239 0.7500 1
Al Al10 1 0.5998 0.0000 0.2500 1
Al Al11 1 0.0000 0.5998 0.2500 1
Al Al12 1 0.4002 0.4002 0.2500 1
Al Al13 1 0.4002 0.0000 0.7500 1
Al Al14 1 0.0000 0.4002 0.7500 1
Al Al15 1 0.5998 0.5998 0.7500 1
C C16 1 0.0000 0.0000 0.0000 1
C C17 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1188586 | Pr2Ge5Ru3 | data_[Pr4Ge10Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5546]
_cell_length_b [8.5546]
_cell_length_c [8.5546]
_cell_angle_alpha [139.6611]
_cell_angle_beta [108.3819]
_cell_angle_gamma [85.5506]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr2Ge5Ru3]
_chemical_formula_sum '[Pr4 Ge10 Ru6]'
_cell_volume [370.8055]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.8680 0.6362 0.2318 1
Pr Pr1 1 0.1320 0.3638 0.7682 1
Pr Pr2 1 0.4044 0.1362 0.2682 1
Pr Pr3 1 0.5956 0.8638 0.7318 1
Ge Ge4 1 0.5000 0.7500 0.2500 1
Ge Ge5 1 0.5000 0.2500 0.7500 1
Ge Ge6 1 0.2114 0.9614 0.7500 1
Ge Ge7 1 0.7886 0.5386 0.7500 1
Ge Ge8 1 0.7886 0.0386 0.2500 1
Ge Ge9 1 0.2114 0.4614 0.2500 1
Ge Ge10 1 0.0770 0.9080 0.1690 1
Ge Ge11 1 0.9230 0.0920 0.8310 1
Ge Ge12 1 0.7390 0.4080 0.3310 1
Ge Ge13 1 0.2610 0.5920 0.6690 1
Ru Ru14 1 0.0000 0.7500 0.7500 1
Ru Ru15 1 0.0000 0.2500 0.2500 1
Ru Ru16 1 0.2602 0.8548 0.4054 1
Ru Ru17 1 0.7398 0.1452 0.5946 1
Ru Ru18 1 0.4494 0.3548 0.0946 1
Ru Ru19 1 0.5506 0.6452 0.9054 1
] |
mp_20 | mp-1187338 | TbHo3 | data_[Tb1Ho3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9906]
_cell_length_b [4.9906]
_cell_length_c [4.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbHo3]
_chemical_formula_sum '[Tb1 Ho3]'
_cell_volume [124.2989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.0000 0.5000 0.5000 1
Ho Ho2 1 0.5000 0.0000 0.5000 1
Ho Ho3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-29976 | Na3BS3 | data_[Na6B2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8314]
_cell_length_b [6.8314]
_cell_length_c [8.4500]
_cell_angle_alpha [65.8225]
_cell_angle_beta [65.8225]
_cell_angle_gamma [58.6967]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3BS3]
_chemical_formula_sum '[Na6 B2 S6]'
_cell_volume [297.4304]
_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 1 0.3816 0.8120 0.9956 1
Na Na1 1 0.8120 0.3816 0.4956 1
Na Na2 1 0.0000 0.5000 0.0000 1
Na Na3 1 0.5000 0.0000 0.5000 1
Na Na4 1 0.6184 0.1880 0.0044 1
Na Na5 1 0.1880 0.6184 0.5044 1
B B6 1 0.9219 0.0781 0.2500 1
B B7 1 0.0781 0.9219 0.7500 1
S S8 1 0.0774 0.1928 0.7468 1
S S9 1 0.8072 0.9226 0.7532 1
S S10 1 0.9226 0.8072 0.2532 1
S S11 1 0.1928 0.0774 0.2468 1
S S12 1 0.3561 0.6439 0.7500 1
S S13 1 0.6439 0.3561 0.2500 1
] |
mp_20 | mp-1651584 | LiFePH2O5 | data_[Li2Fe2P2H4O10]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8072]
_cell_length_b [5.7596]
_cell_length_c [8.4010]
_cell_angle_alpha [103.2194]
_cell_angle_beta [90.0050]
_cell_angle_gamma [90.0358]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFePH2O5]
_chemical_formula_sum '[Li2 Fe2 P2 H4 O10]'
_cell_volume [226.4377]
_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 1 0.0843 0.1203 0.4229 1
Li Li1 1 0.5847 0.3818 0.5772 1
Fe Fe2 1 0.5084 0.5059 0.0265 1
Fe Fe3 1 0.0076 0.9937 0.9734 1
P P4 1 0.5883 0.0632 0.2177 1
P P5 1 0.0888 0.4368 0.7826 1
H H6 1 0.6330 0.0928 0.7712 1
H H7 1 0.1316 0.4062 0.2274 1
H H8 1 0.0372 0.6582 0.2063 1
H H9 1 0.5358 0.8421 0.7939 1
O O10 1 0.2667 0.0659 0.2070 1
O O11 1 0.7671 0.4336 0.7932 1
O O12 1 0.6874 0.1349 0.3958 1
O O13 1 0.1878 0.3663 0.6045 1
O O14 1 0.7001 0.9314 0.7706 1
O O15 1 0.2004 0.5675 0.2293 1
O O16 1 0.7167 0.2341 0.1147 1
O O17 1 0.2171 0.2652 0.8850 1
O O18 1 0.2144 0.6878 0.8682 1
O O19 1 0.7140 0.8123 0.1325 1
] |
mp_20 | mp-1113712 | Rb2AgPdF6 | data_[Rb2Ag1Pd1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2534]
_cell_length_b [6.2534]
_cell_length_c [6.2534]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2AgPdF6]
_chemical_formula_sum '[Rb2 Ag1 Pd1 F6]'
_cell_volume [172.9167]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.2500 0.2500 0.2500 1
Rb Rb1 1 0.7500 0.7500 0.7500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Pd Pd3 1 0.0000 0.0000 0.0000 1
F F4 1 0.2370 0.2370 0.7630 1
F F5 1 0.2370 0.7630 0.7630 1
F F6 1 0.7630 0.7630 0.2370 1
F F7 1 0.2370 0.7630 0.2370 1
F F8 1 0.7630 0.2370 0.7630 1
F F9 1 0.7630 0.2370 0.2370 1
] |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.