Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 17 | CIF stringlengths 763 1.71k | MACE_embds listlengths 1 144 | n_tokens int64 239 1.01k |
|---|---|---|---|---|
mp-1087512 | TmTe3 | data_[Tm4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3354]
_cell_length_b [25.8233]
_cell_length_c [4.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmTe3]
_chemical_formula_sum '[Tm4 Te12]'
_cell_volume [486.0213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.1703 0.2500 1.0
Te Te1 4 0.0000 0.0754 0.7500 1.0
Te Te2 4 0.0000 0.2932 0.2500 1.0
Te Te3 4 0.0000 0.4246 0.7500 1.0
] | [
[
0.25,
0.029998779296875,
-0.01000213623046875,
-0.1099853515625,
0.08001708984375,
-0.08001708984375,
0.52001953125,
0.01000213623046875,
-0.040008544921875,
0.09002685546875,
-0.1400146484375,
0.260009765625,
0.18994140625,
-0.05999755859375,
-0.1700439... | 377 |
mp-1094351 | MgTi2 | data_[Mg4Ti8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8475]
_cell_length_b [2.9004]
_cell_length_c [7.4359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTi2]
_chemical_formula_sum '[Mg4 Ti8]'
_cell_volume [225.2979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1346 0.5000 0.5219 1.0
Ti Ti1 4 0.0373 0.0000 0.8365 1.0
Ti Ti2 4 0.1930 0.5000 0.1285 1.0
] | [
[
-0.2099609375,
-0.01000213623046875,
0.2099609375,
-0.360107421875,
-0.08001708984375,
0.04998779296875,
0.1199951171875,
0.1199951171875,
0.029998779296875,
-0.029998779296875,
-0.260009765625,
0.1500244140625,
0.199951171875,
-0.0999755859375,
-0.28002... | 343 |
mp-1185058 | LaPrMg2 | data_[La4Pr4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8697]
_cell_length_b [7.8697]
_cell_length_c [7.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaPrMg2]
_chemical_formula_sum '[La4 Pr4 Mg8]'
_cell_volume [487.3940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1.0
Pr Pr1 4 0.0000 0.0000 0.0000 1.0
Mg Mg2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.5498046875,
-0.1400146484375,
-0.04998779296875,
-0.0200042724609375,
-0.05999755859375,
-0.1099853515625,
0.8701171875,
-0.07000732421875,
0.08001708984375,
0.08001708984375,
-0.300048828125,
0.27001953125,
0.260009765625,
-0.01000213623046875,
-0.150... | 372 |
mp-1217386 | Th3(SbAs)2 | data_[Th12Sb8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.1795]
_cell_length_b [9.1795]
_cell_length_c [9.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Th3(SbAs)2]
_chemical_formula_sum '[Th12 Sb8 As8]'
_cell_volume [773.4957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 12 0.0000 0.2500 0.8599 1.0
Sb Sb1 8 0.1650 0.1650 0.1650 1.0
As As2 8 0.0756 0.4244 0.5756 1.0
] | [
[
1.0302734375,
-0.320068359375,
-0.280029296875,
0.040008544921875,
-0.04998779296875,
-0.280029296875,
1.48046875,
-0.1400146484375,
0.22998046875,
0.1500244140625,
-0.35009765625,
0.31005859375,
0.199951171875,
0.07000732421875,
-0.1400146484375,
-0... | 378 |
mp-28983 | Pd(PbBr3)2 | data_[Pd2Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7997]
_cell_length_b [6.9328]
_cell_length_c [8.3833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbBr3)2]
_chemical_formula_sum '[Pd2 Pb4 Br12]'
_cell_volume [569.5141]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
Pb Pb1 4 0.2826 0.5415 0.1213 1.0
Br Br2 4 0.0654 0.7040 0.8548 1.0
Br Br3 4 0.2356 0.1266 0.9727 1.0
Br Br4 4 0.4433 0.6561 0.8324 1.0
] | [
[
0.1300048828125,
0,
0.04998779296875,
-0.1800537109375,
-0.0200042724609375,
0.029998779296875,
0.3701171875,
0.1099853515625,
0,
0.07000732421875,
-0.18994140625,
0.22998046875,
0.1300048828125,
-0.04998779296875,
-0.1600341796875,
-0.05999755859375... | 442 |
mp-613612 | Yb(Fe2Ge)2 | data_[Yb2Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.2265]
_cell_length_b [7.2265]
_cell_length_c [3.8476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Yb(Fe2Ge)2]
_chemical_formula_sum '[Yb2 Fe8 Ge4]'
_cell_volume [200.9306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 2 0.0000 0.0000 0.5000 1.0
Fe Fe1 8 0.0919 0.3586 0.0000 1.0
Ge Ge2 4 0.2155 0.7845 0.0000 1.0
] | [
[
0.07000732421875,
0.040008544921875,
-0.07000732421875,
-0.219970703125,
-0.029998779296875,
0.07000732421875,
0.58984375,
0.040008544921875,
0.0999755859375,
0.029998779296875,
-0.340087890625,
0.239990234375,
0.27001953125,
-0.07000732421875,
-0.229980... | 375 |
mp-399 | Te2Pt | data_[Te2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0923]
_cell_length_b [4.0923]
_cell_length_c [5.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2Pt]
_chemical_formula_sum '[Te2 Pt1]'
_cell_volume [77.5203]
_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
[
Te Te0 2 0.3333 0.6667 0.2549 1.0
Pt Pt1 1 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1500244140625,
0.1199951171875,
-0.029998779296875,
-0.22998046875,
-0.07000732421875,
0.1500244140625,
0.2099609375,
-0.0200042724609375,
-0.1099853515625,
-0.08001708984375,
-0.199951171875,
0.1500244140625,
0.1800537109375,
-0.05999755859375,
-0.16... | 309 |
mp-1173753 | Na2Ga2Se3 | data_[Na8Ga8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9145]
_cell_length_b [12.2301]
_cell_length_c [8.7103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ga2Se3]
_chemical_formula_sum '[Na8 Ga8 Se12]'
_cell_volume [709.0953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3333 0.0000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.5000 1.0
Ga Ga3 8 0.0483 0.8334 0.6459 1.0
Se Se4 8 0.2432 0.1712 0.2381 1.0
Se Se5 4 0.2465 0.0000 0.7615 1.0
] | [
[
-0.0200042724609375,
0.1199951171875,
0.040008544921875,
-0.239990234375,
0.09002685546875,
-0.0999755859375,
-0.08001708984375,
0.27001953125,
-0.1500244140625,
-0.08001708984375,
-0.280029296875,
0.27001953125,
0.2900390625,
-0.1500244140625,
-0.290039... | 476 |
mp-973646 | Lu2ZnHg | data_[Lu8Zn4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1675]
_cell_length_b [7.1675]
_cell_length_c [7.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Lu2ZnHg]
_chemical_formula_sum '[Lu8 Zn4 Hg4]'
_cell_volume [368.2124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Hg Hg2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.5400390625,
-0.04998779296875,
-0.040008544921875,
-0.05999755859375,
-0.1199951171875,
0.0200042724609375,
0.97998046875,
-0.05999755859375,
0.0999755859375,
0.1500244140625,
-0.27001953125,
0.239990234375,
0.260009765625,
-0.08001708984375,
-0.180053... | 372 |
mvc-9980 | MgMn2O4 | data_[Mg6Mn12O24]
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 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0770]
_cell_length_b [6.0770]
_cell_length_c [14.7896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg6 Mn12 O24]'
_cell_volume [473.0072]
_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
[
Mg Mg0 3 0.0000 0.0000 0.3746 1.0
Mg Mg1 3 0.0000 0.0000 0.9925 1.0
Mn Mn2 9 0.0018 0.5009 0.8752 1.0
Mn Mn3 3 0.0000 0.0000 0.7558 1.0
O O4 9 0.0349 0.5174 0.1359 1.0
O O5 9 0.1821 0.3641 0.9486 1.0
O O6 3 0.0000 0.0000 0.1280 1.0
O O7 3 0.0000 0.0000 0.6197 1.0
] | [
[
-0.219970703125,
0.05999755859375,
0.1199951171875,
-0.340087890625,
0.2099609375,
-0.08001708984375,
0.360107421875,
0.239990234375,
-0.18994140625,
0,
-0.429931640625,
0.35009765625,
0.260009765625,
-0.07000732421875,
-0.22998046875,
-0.01000213623... | 544 |
mp-12595 | MoRh | data_[Mo2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.4477]
_cell_length_b [2.7620]
_cell_length_c [4.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MoRh]
_chemical_formula_sum '[Mo2 Rh2]'
_cell_volume [59.5540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.2500 0.0000 0.1709 1.0
Rh Rh1 2 0.2500 0.5000 0.6738 1.0
] | [
[
0.669921875,
-0.300048828125,
-0.1099853515625,
-0.22998046875,
-0.1600341796875,
0.029998779296875,
1.2998046875,
-0.0200042724609375,
0.25,
0.0200042724609375,
-0.330078125,
0.27001953125,
0.1400146484375,
-0.1400146484375,
-0.3701171875,
-0.010002... | 306 |
mp-5884 | TmPO4 | data_[Tm4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8789]
_cell_length_b [6.8789]
_cell_length_c [5.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TmPO4]
_chemical_formula_sum '[Tm4 P4 O16]'
_cell_volume [283.6355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.5000 1.0
P P1 4 0.0000 0.0000 0.0000 1.0
O O2 16 0.0000 0.1758 0.8374 1.0
] | [
[
0.340087890625,
-0.219970703125,
0.0200042724609375,
-0.1500244140625,
0.1700439453125,
-0.1500244140625,
1.01953125,
0.01000213623046875,
0.04998779296875,
0.05999755859375,
-0.35009765625,
0.260009765625,
0.239990234375,
0,
-0.07000732421875,
-0.16... | 375 |
mp-558134 | TlF | data_[Tl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [6.3162]
_cell_length_b [5.4162]
_cell_length_c [5.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl4 F4]'
_cell_volume [187.2957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2535 0.2500 0.2202 1.0
F F1 4 0.3526 0.2500 0.6978 1.0
] | [
[
-0.1400146484375,
0.22998046875,
0.0999755859375,
-0.07000732421875,
0.01000213623046875,
0.1099853515625,
-0.0200042724609375,
0.1099853515625,
-0.2900390625,
-0.0200042724609375,
-0.1500244140625,
0.07000732421875,
0.320068359375,
-0.219970703125,
-0.1... | 307 |
mp-1024988 | LiYb(CuP)2 | data_[Li1Yb1Cu2P2]
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
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9834]
_cell_length_b [3.9834]
_cell_length_c [6.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiYb(CuP)2]
_chemical_formula_sum '[Li1 Yb1 Cu2 P2]'
_cell_volume [90.8160]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1.0
Yb Yb1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.3333 0.6667 0.6642 1.0
P P3 2 0.3333 0.6667 0.2724 1.0
] | [
[
0.04998779296875,
0.04998779296875,
-0.040008544921875,
-0.3798828125,
0.05999755859375,
-0.1800537109375,
0.3798828125,
0.199951171875,
-0.1199951171875,
-0.1600341796875,
-0.429931640625,
0.39990234375,
0.27001953125,
-0.1800537109375,
-0.300048828125,... | 437 |
mp-674328 | Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7421]
_cell_length_b [3.9654]
_cell_length_c [12.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [337.2467]
_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 2 0.2373 0.0000 0.6982 1.0
In In1 2 0.2773 0.5000 0.3135 1.0
In In2 1 0.0000 0.0000 0.0000 1.0
In In3 1 0.5000 0.5000 0.0000 1.0
S S4 2 0.1092 0.0000 0.3763 1.0
S S5 2 0.2011 0.5000 0.1099 1.0
S S6 2 0.2969 0.0000 0.8898 1.0
S S7 2 0.3576 0.5000 0.6301 1.0
] | [
[
-0.35009765625,
0.219970703125,
0.1800537109375,
-0.35009765625,
0.1199951171875,
0.09002685546875,
-0.0999755859375,
0.219970703125,
-0.3701171875,
0.040008544921875,
-0.1700439453125,
0.25,
0.07000732421875,
-0.1400146484375,
-0.1800537109375,
-0.0... | 540 |
mp-1183450 | Ca2GaHg | data_[Ca8Ga4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4738]
_cell_length_b [7.4738]
_cell_length_c [7.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2GaHg]
_chemical_formula_sum '[Ca8 Ga4 Hg4]'
_cell_volume [417.4732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.1700439453125,
0.08001708984375,
0.07000732421875,
-0.239990234375,
0.040008544921875,
-0.07000732421875,
0.5,
0.07000732421875,
-0.1300048828125,
0.0200042724609375,
-0.239990234375,
0.2900390625,
0.2099609375,
-0.1300048828125,
-0.1800537109375,
... | 372 |
mp-19434 | Pr2NiO4 | data_[Pr8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4463]
_cell_length_b [12.3134]
_cell_length_c [5.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Pr2NiO4]
_chemical_formula_sum '[Pr8 Ni4 O16]'
_cell_volume [382.1175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.1369 0.4836 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.1789 0.0685 1.0
O O3 8 0.2500 0.0197 0.7500 1.0
] | [
[
0.4599609375,
-0.1099853515625,
-0.08001708984375,
-0.040008544921875,
0.05999755859375,
-0.0999755859375,
0.93994140625,
-0.1199951171875,
0.040008544921875,
0.1800537109375,
-0.22998046875,
0.27001953125,
0.22998046875,
-0.04998779296875,
-0.0800170898... | 408 |
mp-1187438 | ThMgAu2 | data_[Th4Mg4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1408]
_cell_length_b [7.1408]
_cell_length_c [7.1408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThMgAu2]
_chemical_formula_sum '[Th4 Mg4 Au8]'
_cell_volume [364.1173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.9599609375,
-0.25,
-0.2099609375,
0.07000732421875,
-0.0999755859375,
-0.1600341796875,
1.3603515625,
-0.1800537109375,
0.1800537109375,
0.219970703125,
-0.389892578125,
0.300048828125,
0.239990234375,
0.01000213623046875,
-0.1800537109375,
-0.1500... | 372 |
mp-865076 | NaCd2Pt | data_[Na4Cd8Pt4]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7798]
_cell_length_b [6.7798]
_cell_length_c [6.7798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaCd2Pt]
_chemical_formula_sum '[Na4 Cd8 Pt4]'
_cell_volume [311.6431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Cd Cd1 8 0.2500 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1800537109375,
0.1500244140625,
0.01000213623046875,
-0.35009765625,
-0.05999755859375,
-0.08001708984375,
-0.0200042724609375,
0.239990234375,
-0.1600341796875,
0.01000213623046875,
-0.35009765625,
0.35009765625,
0.239990234375,
-0.1199951171875,
-0.... | 372 |
mp-1221689 | MnCoSn4 | data_[Mn2Co2Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [6.5592]
_cell_length_b [6.5592]
_cell_length_c [5.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [MnCoSn4]
_chemical_formula_sum '[Mn2 Co2 Sn8]'
_cell_volume [233.2147]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1.0
Co Co1 2 0.0000 0.0000 0.0000 1.0
Sn Sn2 8 0.1640 0.6640 0.2500 1.0
] | [
[
-0.1800537109375,
0.320068359375,
0.300048828125,
-0.1700439453125,
0.029998779296875,
0.1700439453125,
0.01000213623046875,
0.2099609375,
-0.340087890625,
0.1600341796875,
-0.1300048828125,
0.219970703125,
0.219970703125,
-0.07000732421875,
-0.199951171... | 371 |
mp-755690 | NbO2 | data_[Nb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0729]
_cell_length_b [4.0729]
_cell_length_c [8.9372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NbO2]
_chemical_formula_sum '[Nb4 O8]'
_cell_volume [148.2560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1.0
O O1 8 0.0000 0.0000 0.2435 1.0
] | [
[
0.81005859375,
-0.419921875,
-0.219970703125,
-0.1600341796875,
-0.05999755859375,
-0.1400146484375,
1.41015625,
0.01000213623046875,
0.449951171875,
-0.01000213623046875,
-0.280029296875,
0.1700439453125,
0.1300048828125,
0.09002685546875,
-0.1199951171... | 309 |
mp-1113020 | Cs2LiCeCl6 | data_[Cs8Li4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8056]
_cell_length_b [10.8056]
_cell_length_c [10.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiCeCl6]
_chemical_formula_sum '[Cs8 Li4 Ce4 Cl24]'
_cell_volume [1261.6635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Ce Ce2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2550 1.0
] | [
[
0.1300048828125,
0.300048828125,
0.1400146484375,
-0.3701171875,
0.07000732421875,
0.07000732421875,
-0.1700439453125,
0.22998046875,
-0.320068359375,
-0.1600341796875,
-0.1300048828125,
0.25,
0.360107421875,
-0.260009765625,
-0.31005859375,
-0.30004... | 443 |
mp-1102609 | BaSiPd | data_[Ba4Si4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.7498]
_cell_length_b [6.7498]
_cell_length_c [6.7498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BaSiPd]
_chemical_formula_sum '[Ba4 Si4 Pd4]'
_cell_volume [307.5213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1324 0.1324 0.1324 1.0
Si Si1 4 0.1562 0.3438 0.6562 1.0
Pd Pd2 4 0.0945 0.5945 0.9055 1.0
] | [
[
0.330078125,
0.07000732421875,
0,
-0.2900390625,
0.05999755859375,
-0.0200042724609375,
0.52978515625,
0.1099853515625,
-0.260009765625,
0.040008544921875,
-0.22998046875,
0.27001953125,
0.199951171875,
-0.1199951171875,
-0.1600341796875,
-0.14001464... | 371 |
mp-20805 | PdPbF4 | data_[Pd4Pb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9891]
_cell_length_b [5.9891]
_cell_length_c [10.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [PdPbF4]
_chemical_formula_sum '[Pd4 Pb4 F16]'
_cell_volume [392.7399]
_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
[
Pd Pd0 4 0.0000 0.5000 0.0000 1.0
Pb Pb1 4 0.0000 0.0000 0.2500 1.0
F F2 16 0.1687 0.3313 0.3698 1.0
] | [
[
0.1099853515625,
0.05999755859375,
0.1099853515625,
-0.1500244140625,
0.040008544921875,
0.029998779296875,
0.419921875,
0.029998779296875,
-0.07000732421875,
0.07000732421875,
-0.1400146484375,
0.239990234375,
0.0999755859375,
-0.029998779296875,
-0.160... | 376 |
mp-1210101 | NaBe2Tl3F8 | data_[Na1Be2Tl3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8627]
_cell_length_b [5.8627]
_cell_length_c [7.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaBe2Tl3F8]
_chemical_formula_sum '[Na1 Be2 Tl3 F8]'
_cell_volume [225.4380]
_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 0.0000 0.0000 0.5000 1.0
Be Be1 2 0.3333 0.6667 0.2330 1.0
Tl Tl2 2 0.3333 0.6667 0.6877 1.0
Tl Tl3 1 0.0000 0.0000 0.0000 1.0
F F4 6 0.1866 0.3732 0.3066 1.0
F F5 2 0.3333 0.6667 0.0291 1.0
] | [
[
-0.040008544921875,
0.0999755859375,
0.04998779296875,
-0.199951171875,
0.029998779296875,
-0.08001708984375,
0.029998779296875,
0.260009765625,
-0.1400146484375,
-0.029998779296875,
-0.2900390625,
0.2099609375,
0.27001953125,
-0.1099853515625,
-0.25,
... | 504 |
mp-753509 | Li3MnOF4 | data_[Li6Mn2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2614]
_cell_length_b [3.7388]
_cell_length_c [7.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3MnOF4]
_chemical_formula_sum '[Li6 Mn2 O2 F8]'
_cell_volume [198.1543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0320 0.5000 0.7260 1.0
Li Li1 2 0.1778 0.0000 0.6239 1.0
Li Li2 2 0.3103 0.5000 0.3240 1.0
Mn Mn3 2 0.0036 0.0000 0.0288 1.0
O O4 2 0.0208 0.5000 0.9935 1.0
F F5 2 0.0308 0.0000 0.7173 1.0
F F6 2 0.2362 0.5000 0.7219 1.0
F F7 2 0.2711 0.0000 0.3527 1.0
F F8 2 0.4626 0.5000 0.2679 1.0
] | [
[
0.1800537109375,
0.01000213623046875,
0.08001708984375,
-0.25,
0.1300048828125,
-0.1800537109375,
0.43994140625,
0.199951171875,
-0.199951171875,
-0.1199951171875,
-0.3798828125,
0.27001953125,
0.31005859375,
-0.1400146484375,
-0.1800537109375,
-0.09... | 601 |
mp-989543 | Cs2BrCl6F | data_[Cs8Br4Cl24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4525]
_cell_length_b [10.4525]
_cell_length_c [10.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2BrCl6F]
_chemical_formula_sum '[Cs8 Br4 Cl24 F4]'
_cell_volume [1142.0011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Br Br1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2371 1.0
F F3 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.3701171875,
0.340087890625,
0.029998779296875,
-0.5400390625,
0.219970703125,
0.0999755859375,
0.2099609375,
0.320068359375,
-0.47998046875,
-0.1600341796875,
-0.300048828125,
0.489990234375,
0.5400390625,
-0.39990234375,
-0.47998046875,
-0.3200683... | 443 |
mp-1205794 | Rb3HoCl6 | data_[Rb12Ho4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4808]
_cell_length_b [11.4808]
_cell_length_c [11.4808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb3HoCl6]
_chemical_formula_sum '[Rb12 Ho4 Cl24]'
_cell_volume [1513.2725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Ho Ho2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2285 1.0
] | [
[
0.04998779296875,
0.35009765625,
0.1300048828125,
-0.300048828125,
0.0200042724609375,
0.08001708984375,
-0.35009765625,
0.219970703125,
-0.25,
-0.1300048828125,
-0.1400146484375,
0.18994140625,
0.419921875,
-0.260009765625,
-0.320068359375,
-0.30004... | 415 |
mp-754065 | Hg(SbO3)2 | data_[Hg1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3585]
_cell_length_b [5.3585]
_cell_length_c [5.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Hg(SbO3)2]
_chemical_formula_sum '[Hg1 Sb2 O6]'
_cell_volume [125.6483]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1.0
Sb Sb1 2 0.3333 0.6667 0.5000 1.0
O O2 6 0.0000 0.3710 0.2816 1.0
] | [
[
-0.68017578125,
0.469970703125,
0.3701171875,
-0.340087890625,
0.07000732421875,
0.280029296875,
-0.509765625,
0.1800537109375,
-0.47998046875,
0.0200042724609375,
-0.04998779296875,
0.07000732421875,
0.0200042724609375,
-0.05999755859375,
-0.02000427246... | 376 |
mp-1078645 | YCoGe2 | data_[Y4Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1670]
_cell_length_b [16.2599]
_cell_length_c [4.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YCoGe2]
_chemical_formula_sum '[Y4 Co4 Ge8]'
_cell_volume [288.0672]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1073 0.2500 1.0
Co Co1 4 0.0000 0.3166 0.2500 1.0
Ge Ge2 4 0.0000 0.2528 0.7500 1.0
Ge Ge3 4 0.0000 0.4557 0.2500 1.0
] | [
[
0.64013671875,
-0.1199951171875,
-0.1500244140625,
-0.1400146484375,
0.04998779296875,
-0.239990234375,
1.2099609375,
0.08001708984375,
0.199951171875,
0.1300048828125,
-0.27001953125,
0.3798828125,
0.22998046875,
-0.0200042724609375,
-0.239990234375,
... | 405 |
mp-1102763 | LaZnPd | data_[La4Zn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2716]
_cell_length_b [4.4424]
_cell_length_c [8.2123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaZnPd]
_chemical_formula_sum '[La4 Zn4 Pd4]'
_cell_volume [265.2870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0323 0.2500 0.3044 1.0
Zn Zn1 4 0.1538 0.2500 0.9294 1.0
Pd Pd2 4 0.2286 0.7500 0.1068 1.0
] | [
[
0.60986328125,
-0.199951171875,
-0.08001708984375,
-0.040008544921875,
0,
-0.1800537109375,
1.0302734375,
-0.07000732421875,
0.09002685546875,
0.1300048828125,
-0.300048828125,
0.300048828125,
0.22998046875,
0.0200042724609375,
-0.1199951171875,
-0.1... | 370 |
mp-1186295 | NdCdAg2 | data_[Nd4Cd4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1605]
_cell_length_b [7.1605]
_cell_length_c [7.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdCdAg2]
_chemical_formula_sum '[Nd4 Cd4 Ag8]'
_cell_volume [367.1312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.340087890625,
0,
0.01000213623046875,
0,
-0.07000732421875,
-0.1099853515625,
0.58984375,
-0.09002685546875,
-0.04998779296875,
0.0999755859375,
-0.219970703125,
0.18994140625,
0.18994140625,
0.01000213623046875,
-0.0999755859375,
-0.1400146484375,... | 372 |
mp-1188772 | Tb5Tl3 | data_[Tb20Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [12.2140]
_cell_length_b [12.2140]
_cell_length_c [6.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tb5Tl3]
_chemical_formula_sum '[Tb20 Tl12]'
_cell_volume [929.2896]
_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 16 0.0828 0.2171 0.5000 1.0
Tb Tb1 4 0.0000 0.5000 0.2500 1.0
Tl Tl2 8 0.1614 0.3386 0.0000 1.0
Tl Tl3 4 0.0000 0.0000 0.2500 1.0
] | [
[
0.469970703125,
0.040008544921875,
0.0200042724609375,
0,
-0.04998779296875,
-0.040008544921875,
0.81982421875,
-0.01000213623046875,
0.0200042724609375,
0.1700439453125,
-0.260009765625,
0.2099609375,
0.280029296875,
-0.08001708984375,
-0.199951171875,
... | 383 |
mp-1189174 | Ho3Co11B4 | data_[Ho3Co11B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0357]
_cell_length_b [5.0357]
_cell_length_c [9.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ho3Co11B4]
_chemical_formula_sum '[Ho3 Co11 B4]'
_cell_volume [214.7760]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.3418 1.0
Ho Ho1 1 0.0000 0.0000 0.0000 1.0
Co Co2 6 0.0000 0.5000 0.2025 1.0
Co Co3 3 0.0000 0.5000 0.5000 1.0
Co Co4 2 0.3333 0.6667 0.0000 1.0
B B5 4 0.3333 0.6667 0.3497 1.0
] | [
[
0.280029296875,
-0.04998779296875,
-0.0999755859375,
-0.25,
-0.040008544921875,
-0.029998779296875,
0.77978515625,
0.0999755859375,
0.1300048828125,
0.08001708984375,
-0.360107421875,
0.280029296875,
0.239990234375,
-0.05999755859375,
-0.22998046875,
... | 477 |
mp-699136 | NaAlH2CO5 | data_[Na4Al4H8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [5.6411]
_cell_length_b [10.5160]
_cell_length_c [6.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [NaAlH2CO5]
_chemical_formula_sum '[Na4 Al4 H8 C4 O20]'
_cell_volume [402.3986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.7459 0.7474 1.0
Al Al1 4 0.0000 0.0000 0.9904 1.0
H H2 4 0.2500 0.0335 0.6902 1.0
H H3 4 0.2500 0.0345 0.2898 1.0
C C4 4 0.2500 0.2465 0.9905 1.0
O O5 8 0.0481 0.1840 0.9916 1.0
O O6 4 0.2500 0.1326 0.4881 1.0
O O7 4 0.2500 0.5236 0.6736 1.0
O O8 4 0.2500 0.5236 0.3069 1.0
] | [
[
0.040008544921875,
0.0200042724609375,
0,
-0.27001953125,
0.05999755859375,
-0.09002685546875,
0.1800537109375,
0.27001953125,
-0.08001708984375,
-0.09002685546875,
-0.39990234375,
0.280029296875,
0.330078125,
-0.1500244140625,
-0.27001953125,
-0.109... | 633 |
mp-1188834 | Tb4Ge6Ir7 | data_[Tb8Ge12Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.4262]
_cell_length_b [8.4262]
_cell_length_c [8.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Tb4Ge6Ir7]
_chemical_formula_sum '[Tb8 Ge12 Ir14]'
_cell_volume [598.2605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.2500 0.2500 0.2500 1.0
Ge Ge1 12 0.0000 0.0000 0.3184 1.0
Ir Ir2 12 0.0000 0.2500 0.5000 1.0
Ir Ir3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.60009765625,
-0.1300048828125,
-0.199951171875,
-0.1300048828125,
0.1600341796875,
-0.0999755859375,
1.080078125,
0,
0.1600341796875,
0.1500244140625,
-0.419921875,
0.469970703125,
0.320068359375,
-0.0999755859375,
-0.360107421875,
-0.1800537109375... | 413 |
mp-1227278 | CaCo3(SiO3)4 | data_[Ca2Co6Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8842]
_cell_length_b [9.0715]
_cell_length_c [5.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaCo3(SiO3)4]
_chemical_formula_sum '[Ca2 Co6 Si8 O24]'
_cell_volume [453.9359]
_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 2 0.0000 0.7019 0.0000 1.0
Co Co1 2 0.0000 0.0915 0.0000 1.0
Co Co2 2 0.0000 0.2528 0.5000 1.0
Co Co3 2 0.0000 0.8992 0.5000 1.0
Si Si4 4 0.2050 0.4103 0.0030 1.0
Si Si5 4 0.2112 0.5913 0.5073 1.0
O O6 4 0.1149 0.0857 0.3989 1.0
O O7 4 0.1198 0.2593 0.8848 1.0
O O8 4 0.1223 0.9065 0.8974 1.0
O O9 4 0.1411 0.7497 0.4183 1.0
O O10 4 0.1469 0.4830 0.2425 1.0
O O11 4 0.1524 0.5310 0.7508 1.0
] | [
[
0.2099609375,
-0.04998779296875,
-0.040008544921875,
-0.199951171875,
0.09002685546875,
-0.0999755859375,
0.77978515625,
0.05999755859375,
0,
-0.05999755859375,
-0.31005859375,
0.25,
0.25,
-0.05999755859375,
-0.18994140625,
-0.1099853515625,
0.09... | 706 |
mp-867240 | SmMgRh2 | data_[Sm4Mg4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6639]
_cell_length_b [6.6639]
_cell_length_c [6.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmMgRh2]
_chemical_formula_sum '[Sm4 Mg4 Rh8]'
_cell_volume [295.9222]
_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
[
Sm Sm0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.18994140625,
-0.09002685546875,
-0.1099853515625,
-0.199951171875,
0.0999755859375,
-0.04998779296875,
0.7099609375,
0.040008544921875,
0.1099853515625,
0,
-0.409912109375,
0.35009765625,
0.300048828125,
-0.1300048828125,
-0.219970703125,
-0.199951... | 372 |
mp-1220336 | Nd2Fe4Co13 | data_[Nd6Fe12Co39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.4064]
_cell_length_b [8.4064]
_cell_length_c [12.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd2Fe4Co13]
_chemical_formula_sum '[Nd6 Fe12 Co39]'
_cell_volume [753.7256]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 3 0.0000 0.0000 0.3430 1.0
Nd Nd1 3 0.0000 0.0000 0.6568 1.0
Fe Fe2 9 0.1688 0.3375 0.8334 1.0
Fe Fe3 3 0.0000 0.0000 0.9060 1.0
Co Co4 18 0.0480 0.3812 0.6667 1.0
Co Co5 9 0.1667 0.3335 0.1771 1.0
Co Co6 9 0.1681 0.3363 0.4884 1.0
Co Co7 3 0.0000 0.0000 0.0972 1.0
] | [
[
0.429931640625,
-0.1600341796875,
-0.04998779296875,
-0.1600341796875,
0.029998779296875,
-0.0999755859375,
0.93994140625,
0,
0.1099853515625,
0.07000732421875,
-0.360107421875,
0.300048828125,
0.239990234375,
0.040008544921875,
-0.1300048828125,
-0.... | 547 |
mp-1102514 | ScSeO3F | data_[Sc2Se2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
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 [4.1156]
_cell_length_b [6.3726]
_cell_length_c [6.6637]
_cell_angle_alpha [92.2693]
_cell_angle_beta [94.7934]
_cell_angle_gamma [95.3310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScSeO3F]
_chemical_formula_sum '[Sc2 Se2 O6 F2]'
_cell_volume [173.2059]
_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
[
Sc Sc0 2 0.4648 0.3710 0.2438 1.0
Se Se1 2 0.3165 0.1424 0.7208 1.0
O O2 2 0.3902 0.3298 0.9214 1.0
O O3 2 0.4014 0.0309 0.2283 1.0
O O4 2 0.4840 0.6767 0.4310 1.0
F F5 2 0.0354 0.6495 0.7422 1.0
] | [
[
0.72021484375,
-0.199951171875,
0.029998779296875,
-0.2099609375,
0.280029296875,
-0.08001708984375,
1.3095703125,
0,
-0.09002685546875,
0.05999755859375,
-0.31005859375,
0.409912109375,
0.340087890625,
-0.040008544921875,
-0.199951171875,
-0.1999511... | 499 |
mp-1225628 | ErCuPbS3 | data_[Er4Cu4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9191]
_cell_length_b [13.0821]
_cell_length_c [10.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ErCuPbS3]
_chemical_formula_sum '[Er4 Cu4 Pb4 S12]'
_cell_volume [520.5158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0033 0.5018 1.0
Cu Cu1 4 0.0000 0.4669 0.2505 1.0
Pb Pb2 4 0.0000 0.2518 0.7738 1.0
S S3 4 0.0000 0.0729 0.2500 1.0
S S4 4 0.0000 0.3622 0.0649 1.0
S S5 4 0.0000 0.3644 0.4365 1.0
] | [
[
0.389892578125,
-0.07000732421875,
-0.08001708984375,
-0.09002685546875,
0.1400146484375,
-0.1099853515625,
0.77001953125,
0,
-0.01000213623046875,
0.0999755859375,
-0.1500244140625,
0.22998046875,
0.199951171875,
-0.04998779296875,
-0.1500244140625,
... | 504 |
mp-19455 | MnMoO4 | data_[Mn2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8640]
_cell_length_b [5.8540]
_cell_length_c [5.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnMoO4]
_chemical_formula_sum '[Mn2 Mo2 O8]'
_cell_volume [143.9925]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.1828 0.7500 1.0
Mo Mo1 2 0.5000 0.3192 0.2500 1.0
O O2 4 0.2474 0.1263 0.1045 1.0
O O3 4 0.2881 0.3956 0.5575 1.0
] | [
[
-0.04998779296875,
0.389892578125,
0.52001953125,
0.08001708984375,
0.239990234375,
0.08001708984375,
0.199951171875,
0.1800537109375,
-0.469970703125,
0.1099853515625,
-0.04998779296875,
0.1400146484375,
0.340087890625,
-0.07000732421875,
-0.01000213623... | 404 |
mp-10765 | Ho | data_[Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9836]
_cell_length_b [4.9836]
_cell_length_c [4.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho]
_chemical_formula_sum '[Ho4]'
_cell_volume [123.7773]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.260009765625,
0.1199951171875,
-0.040008544921875,
-0.04998779296875,
-0.1400146484375,
0.029998779296875,
0.6201171875,
0.04998779296875,
0.1400146484375,
0.1400146484375,
-0.330078125,
0.239990234375,
0.35009765625,
-0.1700439453125,
-0.300048828125,... | 245 |
mp-1226676 | CeGa2Cu3 | data_[Ce2Ga4Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2920]
_cell_length_b [8.8841]
_cell_length_c [4.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CeGa2Cu3]
_chemical_formula_sum '[Ce2 Ga4 Cu6]'
_cell_volume [197.1709]
_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 2 0.0000 0.5000 0.0000 1.0
Ga Ga1 4 0.2500 0.2500 0.5000 1.0
Cu Cu2 4 0.0000 0.1638 0.0000 1.0
Cu Cu3 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.72998046875,
-0.199951171875,
-0.1099853515625,
-0.029998779296875,
-0.0200042724609375,
-0.08001708984375,
1.169921875,
-0.1400146484375,
0.1500244140625,
0.0999755859375,
-0.320068359375,
0.25,
0.2900390625,
-0.05999755859375,
-0.18994140625,
-0.... | 405 |
mp-1103566 | K4ZnBi2 | data_[K16Zn4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.2719]
_cell_length_b [10.7088]
_cell_length_c [17.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [K4ZnBi2]
_chemical_formula_sum '[K16 Zn4 Bi8]'
_cell_volume [1196.3791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0582 0.1639 0.1040 1.0
K K1 4 0.0000 0.4939 0.7500 1.0
K K2 4 0.0630 0.5000 0.0000 1.0
Zn Zn3 4 0.0000 0.1638 0.7500 1.0
Bi Bi4 8 0.0668 0.1704 0.8936 1.0
] | [
[
0.029998779296875,
0.199951171875,
0.0200042724609375,
-0.31005859375,
0.0999755859375,
-0.029998779296875,
-0.0999755859375,
0.1500244140625,
-0.219970703125,
-0.08001708984375,
-0.219970703125,
0.2900390625,
0.35009765625,
-0.25,
-0.31005859375,
-0... | 443 |
mp-555735 | CaIrO3 | data_[Ca4Ir4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6915]
_cell_length_b [7.7369]
_cell_length_c [5.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaIrO3]
_chemical_formula_sum '[Ca4 Ir4 O12]'
_cell_volume [235.8493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0656 0.2500 0.5198 1.0
Ir Ir1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.1954 0.5536 0.3114 1.0
O O3 4 0.0427 0.7500 0.8908 1.0
] | [
[
0.280029296875,
0.029998779296875,
-0.09002685546875,
-0.2900390625,
0.239990234375,
-0.1099853515625,
0.8701171875,
0.1199951171875,
-0.040008544921875,
-0.04998779296875,
-0.43994140625,
0.4599609375,
0.3798828125,
-0.1600341796875,
-0.340087890625,
... | 406 |
mp-5475 | NaTaN2 | data_[Na3Ta3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1380]
_cell_length_b [3.1380]
_cell_length_c [17.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTaN2]
_chemical_formula_sum '[Na3 Ta3 N6]'
_cell_volume [145.9954]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1.0
Ta Ta1 3 0.0000 0.0000 0.0000 1.0
N N2 6 0.0000 0.0000 0.2692 1.0
] | [
[
-0.1099853515625,
0.05999755859375,
0.0200042724609375,
-0.280029296875,
0.08001708984375,
-0.09002685546875,
0.04998779296875,
0.280029296875,
-0.1099853515625,
-0.07000732421875,
-0.3798828125,
0.25,
0.320068359375,
-0.1199951171875,
-0.219970703125,
... | 376 |
mp-1185266 | LiNi3 | data_[Li2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5257]
_cell_length_b [3.5257]
_cell_length_c [6.9522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiNi3]
_chemical_formula_sum '[Li2 Ni6]'
_cell_volume [86.4178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.01000213623046875,
0.01000213623046875,
0,
-0.39990234375,
0.04998779296875,
-0.18994140625,
0.280029296875,
0.2099609375,
-0.08001708984375,
-0.1199951171875,
-0.429931640625,
0.449951171875,
0.27001953125,
-0.199951171875,
-0.340087890625,
-0.029... | 341 |
mp-1188219 | Er2Ni7 | data_[Er12Ni42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9120]
_cell_length_b [4.9120]
_cell_length_c [35.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er2Ni7]
_chemical_formula_sum '[Er12 Ni42]'
_cell_volume [752.0676]
_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
[
Er Er0 6 0.0000 0.0000 0.0507 1.0
Er Er1 6 0.0000 0.0000 0.1473 1.0
Ni Ni2 18 0.0012 0.5006 0.8901 1.0
Ni Ni3 9 0.0000 0.5000 0.0000 1.0
Ni Ni4 6 0.0000 0.0000 0.2782 1.0
Ni Ni5 6 0.0000 0.0000 0.3884 1.0
Ni Ni6 3 -0.0000 -0.0000 0.5000 1.0
] | [
[
0.47998046875,
-0.1400146484375,
-0.05999755859375,
-0.1199951171875,
0.05999755859375,
-0.1400146484375,
0.990234375,
-0.029998779296875,
0.05999755859375,
0.08001708984375,
-0.260009765625,
0.27001953125,
0.2099609375,
-0.05999755859375,
-0.16003417968... | 484 |
mp-8557 | BaPaO3 | data_[Ba1Pa1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5109]
_cell_length_b [4.5109]
_cell_length_c [4.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaPaO3]
_chemical_formula_sum '[Ba1 Pa1 O3]'
_cell_volume [91.7901]
_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 0.5000 1.0
Pa Pa1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.0000 0.5000 1.0
] | [
[
0.1500244140625,
-0.040008544921875,
-0.07000732421875,
-0.199951171875,
0.0200042724609375,
-0.05999755859375,
0.2099609375,
0.040008544921875,
-0.09002685546875,
0.07000732421875,
-0.0999755859375,
0.219970703125,
0,
-0.040008544921875,
-0.130004882812... | 371 |
mp-779592 | GdOF | data_[Gd16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.5552]
_cell_length_b [8.9677]
_cell_length_c [10.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [GdOF]
_chemical_formula_sum '[Gd16 O16 F16]'
_cell_volume [743.7505]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 16 0.0000 0.1992 0.0000 1.0
O O1 16 0.0000 0.0000 0.1325 1.0
F F2 16 0.1250 0.1250 0.6250 1.0
] | [
[
0.56005859375,
-0.05999755859375,
-0.0200042724609375,
0,
0.199951171875,
-0.1099853515625,
1.0498046875,
0.01000213623046875,
-0.029998779296875,
0.1099853515625,
-0.22998046875,
0.1800537109375,
0.25,
-0.0200042724609375,
-0.1099853515625,
-0.11999... | 381 |
mp-762292 | Li4V5O10 | data_[Li4V5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.1532]
_cell_length_b [5.2445]
_cell_length_c [7.8399]
_cell_angle_alpha [71.1348]
_cell_angle_beta [71.8897]
_cell_angle_gamma [80.4731]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V5O10]
_chemical_formula_sum '[Li4 V5 O10]'
_cell_volume [190.0685]
_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 0.4913 0.3886 0.2222 1.0
Li Li1 1 0.4938 0.2204 0.5982 1.0
Li Li2 1 0.4991 0.7675 0.4252 1.0
Li Li3 1 0.9790 0.4941 0.5101 1.0
V V4 1 0.0061 0.6920 0.1069 1.0
V V5 1 0.0208 0.8988 0.6891 1.0
V V6 1 0.5026 0.0028 0.9951 1.0
V V7 1 0.9920 0.0961 0.3160 1.0
V V8 1 0.9936 0.3182 0.8889 1.0
O O9 1 0.2094 0.5504 0.6574 1.0
O O10 1 0.2159 0.3199 0.0690 1.0
O O11 1 0.2345 0.9666 0.8619 1.0
O O12 1 0.2356 0.1363 0.4528 1.0
O O13 1 0.2507 0.7791 0.2345 1.0
O O14 1 0.7605 0.2112 0.7613 1.0
O O15 1 0.7628 0.0516 0.1392 1.0
O O16 1 0.7767 0.8781 0.5208 1.0
O O17 1 0.7812 0.4436 0.3360 1.0
O O18 1 0.7818 0.6739 0.9456 1.0
] | [
[
0.1300048828125,
0,
0.09002685546875,
-0.300048828125,
0.1300048828125,
-0.22998046875,
0.43994140625,
0.199951171875,
-0.2099609375,
-0.1400146484375,
-0.409912109375,
0.35009765625,
0.27001953125,
-0.1300048828125,
-0.1600341796875,
-0.020004272460... | 912 |
mp-977578 | Zr2TcPd | data_[Zr8Tc4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6483]
_cell_length_b [6.6483]
_cell_length_c [6.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zr2TcPd]
_chemical_formula_sum '[Zr8 Tc4 Pd4]'
_cell_volume [293.8547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.2500 0.2500 0.2500 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.93017578125,
-0.260009765625,
0.040008544921875,
-0.1500244140625,
-0.040008544921875,
-0.07000732421875,
1.6396484375,
0,
0.25,
0.2099609375,
-0.409912109375,
0.35009765625,
0.360107421875,
-0.0200042724609375,
-0.1700439453125,
-0.1800537109375,
... | 372 |
mp-25395 | Li2MnPO4F | data_[Li4Mn2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4413]
_cell_length_b [5.4482]
_cell_length_c [7.5591]
_cell_angle_alpha [107.8925]
_cell_angle_beta [107.7954]
_cell_angle_gamma [94.4692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnPO4F]
_chemical_formula_sum '[Li4 Mn2 P2 O8 F2]'
_cell_volume [199.3639]
_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 0.1849 0.5505 0.1317 1.0
Li Li1 1 0.4857 0.9632 0.4780 1.0
Li Li2 1 0.5111 0.1542 0.8575 1.0
Li Li3 1 0.7771 0.4527 0.7124 1.0
Mn Mn4 1 0.0090 0.9978 0.0157 1.0
Mn Mn5 1 0.9861 0.9956 0.5003 1.0
P P6 1 0.3443 0.6255 0.7681 1.0
P P7 1 0.6597 0.3781 0.2593 1.0
O O8 1 0.1476 0.6467 0.8835 1.0
O O9 1 0.2760 0.7965 0.6348 1.0
O O10 1 0.3260 0.3279 0.6552 1.0
O O11 1 0.3832 0.2525 0.0927 1.0
O O12 1 0.6363 0.7288 0.9029 1.0
O O13 1 0.6566 0.6730 0.3565 1.0
O O14 1 0.7142 0.2482 0.4210 1.0
O O15 1 0.8655 0.3377 0.1531 1.0
F F16 1 0.1543 0.8938 0.2742 1.0
F F17 1 0.8103 0.1091 0.7445 1.0
] | [
[
0.18994140625,
-0.01000213623046875,
0.07000732421875,
-0.25,
0.1099853515625,
-0.2099609375,
0.43994140625,
0.2099609375,
-0.2099609375,
-0.1300048828125,
-0.3701171875,
0.27001953125,
0.280029296875,
-0.1300048828125,
-0.1700439453125,
-0.049987792... | 936 |
mvc-1811 | YTi4(CuO4)3 | data_[Y2Ti8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4697]
_cell_length_b [7.4697]
_cell_length_c [7.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [YTi4(CuO4)3]
_chemical_formula_sum '[Y2 Ti8 Cu6 O24]'
_cell_volume [416.7798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1.0
Ti Ti1 8 0.2500 0.2500 0.2500 1.0
Cu Cu2 6 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.2956 0.1762 1.0
] | [
[
0.449951171875,
-0.239990234375,
-0.09002685546875,
-0.1500244140625,
0.199951171875,
-0.3701171875,
1.2001953125,
0,
0.1500244140625,
0.07000732421875,
-0.31005859375,
0.3701171875,
0.2099609375,
0.05999755859375,
-0.08001708984375,
-0.1300048828125... | 442 |
mp-1213186 | EuMgGa | data_[Eu4Mg4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8522]
_cell_length_b [4.9497]
_cell_length_c [7.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuMgGa]
_chemical_formula_sum '[Eu4 Mg4 Ga4]'
_cell_volume [306.9633]
_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
[
Eu Eu0 4 0.0204 0.7500 0.7092 1.0
Mg Mg1 4 0.1909 0.7500 0.1047 1.0
Ga Ga2 4 0.1850 0.2500 0.9327 1.0
] | [
[
0.1600341796875,
0.1300048828125,
0.05999755859375,
-0.1400146484375,
-0.04998779296875,
0.05999755859375,
0.389892578125,
-0.040008544921875,
-0.1500244140625,
0.08001708984375,
-0.1199951171875,
0.1500244140625,
0.18994140625,
-0.1400146484375,
-0.2399... | 370 |
mp-1229065 | AlCuSeS | data_[Al4Cu4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [5.4738]
_cell_length_b [5.4883]
_cell_length_c [10.8694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [AlCuSeS]
_chemical_formula_sum '[Al4 Cu4 Se4 S4]'
_cell_volume [326.5392]
_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
[
Al Al0 4 0.0000 0.2500 0.8691 1.0
Cu Cu1 4 0.0000 0.2500 0.3628 1.0
Se Se2 4 0.2500 0.0010 0.5000 1.0
S S3 4 0.2398 0.5000 0.7500 1.0
] | [
[
0.1300048828125,
-0.0999755859375,
0.1600341796875,
-0.419921875,
0.1500244140625,
-0.07000732421875,
0.449951171875,
0.1800537109375,
-0.05999755859375,
-0.2099609375,
-0.27001953125,
0.469970703125,
0.18994140625,
0.029998779296875,
-0.389892578125,
... | 434 |
mp-12586 | SmCu | data_[Sm1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5433]
_cell_length_b [3.5433]
_cell_length_c [3.5433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SmCu]
_chemical_formula_sum '[Sm1 Cu1]'
_cell_volume [44.4869]
_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 0.5000 0.5000 0.5000 1.0
Cu Cu1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.1300048828125,
0.0200042724609375,
-0.01000213623046875,
-0.09002685546875,
-0.05999755859375,
0.0200042724609375,
0.429931640625,
0.040008544921875,
0.029998779296875,
0.07000732421875,
-0.27001953125,
0.199951171875,
0.260009765625,
-0.0999755859375,
... | 307 |
mp-558430 | BaB2F8 | data_[Ba2B4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7628]
_cell_length_b [5.1103]
_cell_length_c [4.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba2 B4 F16]'
_cell_volume [293.6313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
B B1 4 0.1523 0.5000 0.7086 1.0
F F2 8 0.1156 0.2722 0.5326 1.0
F F3 4 0.1008 0.5000 0.9262 1.0
F F4 4 0.2295 0.0000 0.1491 1.0
] | [
[
0.340087890625,
0.01000213623046875,
0,
-0.219970703125,
0.1400146484375,
0.0200042724609375,
0.389892578125,
0.09002685546875,
-0.22998046875,
0,
-0.1700439453125,
0.239990234375,
0.199951171875,
-0.08001708984375,
-0.18994140625,
-0.2099609375,
... | 442 |
mp-9820 | CsAsF6 | data_[Cs3As3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9514]
_cell_length_b [7.9514]
_cell_length_c [8.1427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsAsF6]
_chemical_formula_sum '[Cs3 As3 F18]'
_cell_volume [445.8441]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.5000 1.0
As As1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0681 0.8622 0.1270 1.0
] | [
[
0.18994140625,
0.31005859375,
0.1099853515625,
-0.3701171875,
0.1400146484375,
0.08001708984375,
-0.01000213623046875,
0.199951171875,
-0.409912109375,
-0.1500244140625,
-0.1500244140625,
0.2900390625,
0.3798828125,
-0.27001953125,
-0.31005859375,
-0... | 376 |
mp-1518432 | NaEuHf2O6 | data_[Na4Eu4Hf8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2038]
_cell_length_b [8.2038]
_cell_length_c [8.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaEuHf2O6]
_chemical_formula_sum '[Na4 Eu4 Hf8 O24]'
_cell_volume [552.1357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Eu Eu1 4 0.0000 0.0000 0.0000 1.0
Hf Hf2 8 0.2500 0.2500 0.2500 1.0
O O3 24 0.0000 0.2500 0.2500 1.0
] | [
[
0.0999755859375,
0.05999755859375,
0.0200042724609375,
-0.35009765625,
0.1500244140625,
-0.09002685546875,
0.22998046875,
0.260009765625,
-0.1199951171875,
-0.1099853515625,
-0.360107421875,
0.3798828125,
0.360107421875,
-0.1600341796875,
-0.31005859375,... | 439 |
mp-1112484 | Cs2ScTlI6 | data_[Cs8Sc4Tl4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5712]
_cell_length_b [12.5712]
_cell_length_c [12.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScTlI6]
_chemical_formula_sum '[Cs8 Sc4 Tl4 I24]'
_cell_volume [1986.6952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.0000 0.5000 1.0
I I3 24 0.0000 0.0000 0.2306 1.0
] | [
[
0.08001708984375,
0.280029296875,
0.1300048828125,
-0.3798828125,
0.01000213623046875,
0.09002685546875,
-0.22998046875,
0.25,
-0.320068359375,
-0.1600341796875,
-0.1500244140625,
0.260009765625,
0.330078125,
-0.25,
-0.300048828125,
-0.239990234375,
... | 443 |
mp-1210791 | LuPPd | data_[Lu4P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7887]
_cell_length_b [3.9576]
_cell_length_c [7.6969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuPPd]
_chemical_formula_sum '[Lu4 P4 Pd4]'
_cell_volume [206.7931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0303 0.2500 0.6849 1.0
P P1 4 0.2496 0.7500 0.8756 1.0
Pd Pd2 4 0.1460 0.2500 0.0622 1.0
] | [
[
0.5498046875,
-0.1300048828125,
-0.1099853515625,
-0.1199951171875,
-0.029998779296875,
-0.04998779296875,
1,
-0.0200042724609375,
0.1800537109375,
0.1099853515625,
-0.25,
0.2900390625,
0.18994140625,
-0.029998779296875,
-0.1700439453125,
-0.14001464... | 370 |
mp-11765 | Ti5Se4 | data_[Ti10Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.7342]
_cell_length_b [9.7342]
_cell_length_c [3.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ti5Se4]
_chemical_formula_sum '[Ti10 Se8]'
_cell_volume [330.9178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1275 0.1934 0.5000 1.0
Ti Ti1 2 0.0000 0.0000 0.0000 1.0
Se Se2 8 0.0579 0.7279 0.0000 1.0
] | [
[
0.669921875,
-0.04998779296875,
-0.08001708984375,
-0.25,
-0.1800537109375,
0.07000732421875,
0.93017578125,
0.029998779296875,
0.239990234375,
0.08001708984375,
-0.2099609375,
0.300048828125,
0.280029296875,
-0.07000732421875,
-0.360107421875,
-0.17... | 344 |
mp-775430 | LiBi3(IO2)2 | data_[Li4Bi12I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6403]
_cell_length_b [13.6075]
_cell_length_c [11.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiBi3(IO2)2]
_chemical_formula_sum '[Li4 Bi12 I8 O16]'
_cell_volume [864.4885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2095 0.7500 1.0
Bi Bi1 8 0.0000 0.3329 0.0026 1.0
Bi Bi2 4 0.0000 0.1618 0.2500 1.0
I I3 4 0.0000 0.0000 0.0000 1.0
I I4 4 0.0000 0.4923 0.7500 1.0
O O5 16 0.2466 0.2461 0.1235 1.0
] | [
[
0.1300048828125,
0.07000732421875,
0.07000732421875,
-0.239990234375,
0.1199951171875,
-0.199951171875,
0.1500244140625,
0.25,
-0.239990234375,
-0.1199951171875,
-0.31005859375,
0.300048828125,
0.2900390625,
-0.1800537109375,
-0.2099609375,
-0.010002... | 511 |
mp-1239306 | Sr2YTlCo2O7 | data_[Sr2Y1Tl1Co2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8465]
_cell_length_b [3.8465]
_cell_length_c [12.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2YTlCo2O7]
_chemical_formula_sum '[Sr2 Y1 Tl1 Co2 O7]'
_cell_volume [181.2483]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.5000 0.2056 1.0
Y Y1 1 0.5000 0.5000 0.5000 1.0
Tl Tl2 1 0.0000 0.0000 0.0000 1.0
Co Co3 2 0.0000 0.0000 0.3545 1.0
O O4 4 0.0000 0.5000 0.3808 1.0
O O5 2 0.0000 0.0000 0.1809 1.0
O O6 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.22998046875,
0.0999755859375,
0.029998779296875,
-0.27001953125,
0.260009765625,
-0.09002685546875,
0.60009765625,
0.1300048828125,
-0.1099853515625,
-0.0200042724609375,
-0.260009765625,
0.300048828125,
0.300048828125,
-0.1400146484375,
-0.27001953125... | 567 |
mp-542879 | Nd12Ni6Sn | data_[Nd24Ni12Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [10.0652]
_cell_length_b [10.0652]
_cell_length_c [10.0652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Nd12Ni6Sn]
_chemical_formula_sum '[Nd24 Ni12 Sn2]'
_cell_volume [1019.6963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 24 0.0000 0.1851 0.3067 1.0
Ni Ni1 12 0.0000 0.3779 0.5000 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.2900390625,
-0.040008544921875,
0.01000213623046875,
-0.08001708984375,
-0.040008544921875,
-0.1099853515625,
0.6201171875,
-0.01000213623046875,
0.029998779296875,
0.09002685546875,
-0.300048828125,
0.239990234375,
0.239990234375,
0.01000213623046875,
... | 384 |
mp-553874 | Ba2LaAg5S6 | data_[Ba4La2Ag10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1514]
_cell_length_b [4.2892]
_cell_length_c [11.3435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaAg5S6]
_chemical_formula_sum '[Ba4 La2 Ag10 S12]'
_cell_volume [685.7347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2491 0.5000 0.2927 1.0
La La1 2 0.0000 0.5000 0.5000 1.0
Ag Ag2 4 0.0191 0.0000 0.2555 1.0
Ag Ag3 4 0.1486 0.5000 0.9648 1.0
Ag Ag4 2 0.0000 0.0000 0.0000 1.0
S S5 4 0.0863 0.5000 0.7422 1.0
S S6 4 0.1312 0.0000 0.4488 1.0
S S7 4 0.1574 0.0000 0.1012 1.0
] | [
[
0.3701171875,
0.07000732421875,
-0.0200042724609375,
-0.27001953125,
0.1600341796875,
-0.01000213623046875,
0.449951171875,
0.1500244140625,
-0.239990234375,
0.01000213623046875,
-0.199951171875,
0.280029296875,
0.239990234375,
-0.1199951171875,
-0.20996... | 574 |
mp-1114649 | Rb2InGaBr6 | data_[Rb8In4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3668]
_cell_length_b [11.3668]
_cell_length_c [11.3668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2InGaBr6]
_chemical_formula_sum '[Rb8 In4 Ga4 Br24]'
_cell_volume [1468.6245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Ga Ga2 4 0.0000 0.0000 0.0000 1.0
Br Br3 24 0.0000 0.0000 0.2598 1.0
] | [
[
0.08001708984375,
0.360107421875,
0.1099853515625,
-0.360107421875,
0.05999755859375,
0.08001708984375,
-0.25,
0.27001953125,
-0.31005859375,
-0.1099853515625,
-0.1500244140625,
0.239990234375,
0.449951171875,
-0.280029296875,
-0.340087890625,
-0.300... | 443 |
mp-753735 | Li5Mn5O9F | data_[Li5Mn5O9F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2218]
_cell_length_b [5.3614]
_cell_length_c [7.8926]
_cell_angle_alpha [105.6945]
_cell_angle_beta [104.5269]
_cell_angle_gamma [101.6382]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn5O9F]
_chemical_formula_sum '[Li5 Mn5 O9 F1]'
_cell_volume [197.1190]
_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 0.1107 0.2007 0.7005 1.0
Li Li1 1 0.3007 0.6094 0.1033 1.0
Li Li2 1 0.4980 0.9753 0.4840 1.0
Li Li3 1 0.6947 0.4199 0.9086 1.0
Li Li4 1 0.9004 0.8001 0.3080 1.0
Mn Mn5 1 0.0036 0.9907 0.0069 1.0
Mn Mn6 1 0.2029 0.3995 0.3984 1.0
Mn Mn7 1 0.3851 0.7972 0.8032 1.0
Mn Mn8 1 0.6076 0.1930 0.1977 1.0
Mn Mn9 1 0.7960 0.5865 0.5983 1.0
O O10 1 0.0187 0.5936 0.8353 1.0
O O11 1 0.1342 0.7970 0.5708 1.0
O O12 1 0.2889 0.0159 0.2553 1.0
O O13 1 0.3710 0.1667 0.9496 1.0
O O14 1 0.4489 0.4488 0.6495 1.0
O O15 1 0.5445 0.5949 0.3675 1.0
O O16 1 0.6285 0.7888 0.0283 1.0
O O17 1 0.8668 0.2060 0.4334 1.0
O O18 1 0.9488 0.3899 0.1638 1.0
F F19 1 0.7499 0.0262 0.7376 1.0
] | [
[
0.1500244140625,
-0.0200042724609375,
0.09002685546875,
-0.2900390625,
0.1199951171875,
-0.22998046875,
0.449951171875,
0.199951171875,
-0.199951171875,
-0.1300048828125,
-0.39990234375,
0.340087890625,
0.260009765625,
-0.1300048828125,
-0.1800537109375,... | 976 |
mp-5700 | Sr2Cu3O5 | data_[Sr4Cu6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4597]
_cell_length_b [3.9516]
_cell_length_c [18.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2Cu3O5]
_chemical_formula_sum '[Sr4 Cu6 O10]'
_cell_volume [255.6436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3942 1.0
Cu Cu1 4 0.0000 0.0000 0.2121 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
O O3 4 0.0000 0.0000 0.1038 1.0
O O4 4 0.0000 0.5000 0.2192 1.0
O O5 2 0.0000 0.5000 0.0000 1.0
] | [
[
0.199951171875,
0.1099853515625,
0,
-0.300048828125,
0.27001953125,
-0.09002685546875,
0.60986328125,
0.1500244140625,
-0.1300048828125,
-0.0200042724609375,
-0.340087890625,
0.340087890625,
0.35009765625,
-0.1700439453125,
-0.31005859375,
-0.1199951... | 475 |
mp-1183350 | Ba3Eu | data_[Ba12Eu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8331]
_cell_length_b [9.8331]
_cell_length_c [9.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba3Eu]
_chemical_formula_sum '[Ba12 Eu4]'
_cell_volume [950.7645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
Ba Ba1 4 0.0000 0.0000 0.5000 1.0
Eu Eu2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.040008544921875,
0.1700439453125,
0.07000732421875,
-0.22998046875,
-0.0200042724609375,
-0.0200042724609375,
-0.01000213623046875,
0,
-0.280029296875,
0.040008544921875,
-0.04998779296875,
0.219970703125,
0.1400146484375,
-0.1300048828125,
-0.14001464... | 344 |
mp-6692 | Ba2PrSbO6 | data_[Ba6Pr3Sb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1684]
_cell_length_b [6.1684]
_cell_length_c [14.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2PrSbO6]
_chemical_formula_sum '[Ba6 Pr3 Sb3 O18]'
_cell_volume [493.4491]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2513 1.0
Pr Pr1 3 0.0000 0.0000 0.0000 1.0
Sb Sb2 3 -0.0000 0.0000 0.5000 1.0
O O3 18 0.0274 0.5577 0.2445 1.0
] | [
[
0.31005859375,
0.029998779296875,
-0.040008544921875,
-0.260009765625,
0.1400146484375,
-0.029998779296875,
0.47998046875,
0.1099853515625,
-0.1500244140625,
0.0200042724609375,
-0.1800537109375,
0.300048828125,
0.219970703125,
-0.0999755859375,
-0.20996... | 442 |
mvc-14721 | MgVF6 | data_[Mg3V3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2707]
_cell_length_b [5.2707]
_cell_length_c [13.4859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgVF6]
_chemical_formula_sum '[Mg3 V3 F18]'
_cell_volume [324.4446]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 1.0
V V1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0129 0.5922 0.7476 1.0
] | [
[
0.0200042724609375,
0.08001708984375,
0.1500244140625,
-0.300048828125,
0.280029296875,
0.0200042724609375,
0.489990234375,
0.25,
-0.340087890625,
0.040008544921875,
-0.429931640625,
0.389892578125,
0.239990234375,
-0.09002685546875,
-0.219970703125,
... | 378 |
mp-758329 | YbCO3 | data_[Yb4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2788]
_cell_length_b [8.6354]
_cell_length_c [4.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YbCO3]
_chemical_formula_sum '[Yb4 C4 O12]'
_cell_volume [236.9946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
C C1 4 0.1454 0.2500 0.3886 1.0
O O2 8 0.1616 0.1163 0.5243 1.0
O O3 4 0.1118 0.2500 0.0965 1.0
] | [
[
0.040008544921875,
-0.1099853515625,
-0.09002685546875,
-0.1600341796875,
0.04998779296875,
-0.08001708984375,
0.56005859375,
0.040008544921875,
0.1600341796875,
-0.01000213623046875,
-0.2900390625,
0.1500244140625,
0.18994140625,
-0.040008544921875,
-0.... | 406 |
mp-1176549 | LiV3O6 | data_[Li1V3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [4.9717]
_cell_length_b [5.0924]
_cell_length_c [5.4667]
_cell_angle_alpha [62.6602]
_cell_angle_beta [89.5001]
_cell_angle_gamma [60.9812]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3O6]
_chemical_formula_sum '[Li1 V3 O6]'
_cell_volume [103.3474]
_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 0.2874 0.4374 0.8496 1.0
V V1 1 0.5030 0.9905 0.4937 1.0
V V2 1 0.7991 0.4105 0.4030 1.0
V V3 1 0.9956 0.0018 0.0026 1.0
O O4 1 0.0802 0.4999 0.2226 1.0
O O5 1 0.2240 0.9194 0.6964 1.0
O O6 1 0.4060 0.8624 0.2222 1.0
O O7 1 0.6255 0.1745 0.6932 1.0
O O8 1 0.7099 0.1852 0.2212 1.0
O O9 1 0.8701 0.5175 0.6972 1.0
] | [
[
0.2099609375,
-0.0200042724609375,
0.08001708984375,
-0.340087890625,
0.1800537109375,
-0.22998046875,
0.509765625,
0.22998046875,
-0.260009765625,
-0.1500244140625,
-0.43994140625,
0.389892578125,
0.300048828125,
-0.1500244140625,
-0.1700439453125,
... | 602 |
mp-1220327 | NbMo | data_[Nb2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.2439]
_cell_length_b [4.6220]
_cell_length_c [4.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NbMo]
_chemical_formula_sum '[Nb2 Mo2]'
_cell_volume [67.9398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.5000 0.5000 1.0
Mo Mo1 2 0.0000 0.0000 0.0000 1.0
] | [
[
1.01953125,
-0.43994140625,
-0.040008544921875,
-0.22998046875,
0.0200042724609375,
0.029998779296875,
1.7001953125,
0.1199951171875,
0.2900390625,
0.0999755859375,
-0.360107421875,
0.31005859375,
0.239990234375,
0.09002685546875,
-0.27001953125,
-0.... | 306 |
mp-1071252 | LaGa2Rh3 | data_[La1Ga2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.6971]
_cell_length_b [5.6971]
_cell_length_c [3.8484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaGa2Rh3]
_chemical_formula_sum '[La1 Ga2 Rh3]'
_cell_volume [108.1736]
_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 1.0
Ga Ga1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.81982421875,
-0.280029296875,
-0.0999755859375,
-0.08001708984375,
0.1300048828125,
-0.260009765625,
1.41015625,
-0.08001708984375,
0.0999755859375,
0.07000732421875,
-0.340087890625,
0.3798828125,
0.27001953125,
0.04998779296875,
-0.1300048828125,
... | 374 |
mp-12059 | Sm(PRu)2 | data_[Sm2P4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0728]
_cell_length_b [4.0728]
_cell_length_c [9.7972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm(PRu)2]
_chemical_formula_sum '[Sm2 P4 Ru4]'
_cell_volume [162.5130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
P P1 4 0.0000 0.0000 0.3721 1.0
Ru Ru2 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.2099609375,
0,
-0.1600341796875,
-0.2099609375,
0.05999755859375,
-0.0200042724609375,
0.759765625,
0.01000213623046875,
0.08001708984375,
0.029998779296875,
-0.409912109375,
0.340087890625,
0.2900390625,
-0.0999755859375,
-0.25,
-0.239990234375,
... | 374 |
mp-760417 | Rb4I2O | data_[Rb8I4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6555]
_cell_length_b [5.6555]
_cell_length_c [18.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb4I2O]
_chemical_formula_sum '[Rb8 I4 O2]'
_cell_volume [594.0420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.1467 1.0
Rb Rb1 4 0.0000 0.5000 0.0000 1.0
I I2 4 0.0000 0.0000 0.3549 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] | [
[
-0.08001708984375,
0.27001953125,
0.1300048828125,
-0.260009765625,
-0.040008544921875,
-0.0200042724609375,
-0.360107421875,
0.1700439453125,
-0.1700439453125,
-0.07000732421875,
-0.1300048828125,
0.1400146484375,
0.300048828125,
-0.2099609375,
-0.23999... | 407 |
mp-861850 | Li3CuNi3O8 | data_[Li3Cu1Ni3O8]
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
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 [5.7204]
_cell_length_b [5.7670]
_cell_length_c [5.8380]
_cell_angle_alpha [91.9648]
_cell_angle_beta [118.7017]
_cell_angle_gamma [118.4032]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CuNi3O8]
_chemical_formula_sum '[Li3 Cu1 Ni3 O8]'
_cell_volume [139.7136]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1.0
Li Li1 1 0.5000 0.0000 0.5000 1.0
Li Li2 1 0.5000 0.5000 0.5000 1.0
Cu Cu3 1 0.0000 0.0000 0.0000 1.0
Ni Ni4 1 0.0000 0.5000 0.0000 1.0
Ni Ni5 1 0.5000 0.0000 0.0000 1.0
Ni Ni6 1 0.5000 0.5000 0.0000 1.0
O O7 2 0.0078 0.7651 0.2168 1.0
O O8 2 0.0408 0.7906 0.7827 1.0
O O9 2 0.4601 0.7116 0.2204 1.0
O O10 2 0.4914 0.2511 0.2124 1.0
] | [
[
0.239990234375,
-0.029998779296875,
0,
-0.360107421875,
0.1800537109375,
-0.18994140625,
0.5400390625,
0.2099609375,
-0.18994140625,
-0.1600341796875,
-0.489990234375,
0.449951171875,
0.330078125,
-0.18994140625,
-0.280029296875,
-0.040008544921875,
... | 669 |
mp-861937 | Ba2AsAu | data_[Ba8As4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0669]
_cell_length_b [8.0669]
_cell_length_c [8.0669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2AsAu]
_chemical_formula_sum '[Ba8 As4 Au4]'
_cell_volume [524.9611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
As As1 4 0.0000 0.0000 0.5000 1.0
Au Au2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.27001953125,
0.09002685546875,
0.040008544921875,
-0.27001953125,
0.07000732421875,
-0.01000213623046875,
0.360107421875,
0.1099853515625,
-0.27001953125,
-0.01000213623046875,
-0.18994140625,
0.219970703125,
0.2099609375,
-0.1099853515625,
-0.13000488... | 372 |
mp-1187633 | YbMg | data_[Yb2Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.6785]
_cell_length_b [3.8096]
_cell_length_c [5.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [YbMg]
_chemical_formula_sum '[Yb2 Mg2]'
_cell_volume [123.5157]
_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 2 0.2500 0.0000 0.7401 1.0
Mg Mg1 2 0.2500 0.5000 0.2370 1.0
] | [
[
0.08001708984375,
0.040008544921875,
0.04998779296875,
-0.09002685546875,
-0.04998779296875,
-0.029998779296875,
0.340087890625,
-0.04998779296875,
-0.040008544921875,
0,
-0.18994140625,
0.1600341796875,
0.1199951171875,
-0.08001708984375,
-0.13000488281... | 307 |
mp-2691 | CdSe | data_[Cd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2128]
_cell_length_b [6.2128]
_cell_length_c [6.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd4 Se4]'
_cell_volume [239.8111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1.0
Se Se1 4 0.2500 0.2500 0.2500 1.0
] | [
[
-0.409912109375,
0.3701171875,
0.239990234375,
-0.300048828125,
0.0999755859375,
0.1600341796875,
-0.489990234375,
0.239990234375,
-0.389892578125,
0.01000213623046875,
-0.1099853515625,
0.199951171875,
0.0999755859375,
-0.1199951171875,
-0.2099609375,
... | 308 |
mp-18922 | Mn5O8 | data_[Mn10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4629]
_cell_length_b [5.8161]
_cell_length_c [4.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5O8]
_chemical_formula_sum '[Mn10 O16]'
_cell_volume [283.7953]
_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 4 0.0000 0.2593 0.0000 1.0
Mn Mn1 4 0.2208 0.5000 0.6563 1.0
Mn Mn2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.1116 0.2258 0.3947 1.0
O O4 4 0.1033 0.0000 0.9082 1.0
O O5 4 0.1054 0.5000 0.9326 1.0
] | [
[
-0.1199951171875,
0.18994140625,
0.52001953125,
-0.469970703125,
-0.2099609375,
0.0200042724609375,
0.260009765625,
0.040008544921875,
0.239990234375,
-0.2900390625,
-0.1099853515625,
0.43994140625,
0.1400146484375,
0.25,
-0.330078125,
0.090026855468... | 447 |
mp-862848 | Pa3Al | data_[Pa6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5101]
_cell_length_b [4.5101]
_cell_length_c [9.0363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pa3Al]
_chemical_formula_sum '[Pa6 Al2]'
_cell_volume [183.8036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.0000 0.5000 0.2500 1.0
Pa Pa1 2 0.0000 0.0000 0.5000 1.0
Al Al2 2 0.0000 0.0000 0.0000 1.0
] | [
[
1.0703125,
-0.340087890625,
-0.219970703125,
-0.1199951171875,
-0.18994140625,
-0.07000732421875,
1.7001953125,
-0.0200042724609375,
0.509765625,
0.1600341796875,
-0.5,
0.39990234375,
0.3798828125,
0.07000732421875,
-0.18994140625,
-0.239990234375,
... | 342 |
mp-1104659 | Dy2MnNiO6 | data_[Dy4Mn2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.8775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2638]
_cell_length_b [5.5881]
_cell_length_c [9.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2MnNiO6]
_chemical_formula_sum '[Dy4 Mn2 Ni2 O12]'
_cell_volume [222.1485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2694 0.0723 0.2506 1.0
Mn Mn1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 2 0.5000 0.0000 0.0000 1.0
O O3 4 0.1348 0.0356 0.7428 1.0
O O4 4 0.2383 0.7049 0.5563 1.0
O O5 4 0.3527 0.1869 0.5532 1.0
] | [
[
0.280029296875,
-0.0999755859375,
-0.1500244140625,
-0.1199951171875,
0.1700439453125,
-0.1300048828125,
0.919921875,
0.0200042724609375,
0,
0.1099853515625,
-0.469970703125,
0.320068359375,
0.25,
-0.07000732421875,
-0.1800537109375,
-0.1700439453125... | 504 |
mp-16272 | Ce(FeP3)4 | data_[Ce2Fe8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.7865]
_cell_length_b [7.7865]
_cell_length_c [7.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(FeP3)4]
_chemical_formula_sum '[Ce2 Fe8 P24]'
_cell_volume [472.0904]
_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 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 8 0.2500 0.2500 0.2500 1.0
P P2 24 0.0000 0.3510 0.1515 1.0
] | [
[
0.72998046875,
-0.2099609375,
-0.1800537109375,
-0.1700439453125,
-0.029998779296875,
-0.029998779296875,
1.240234375,
0,
0.330078125,
0.1400146484375,
-0.35009765625,
0.389892578125,
0.39990234375,
-0.040008544921875,
-0.280029296875,
-0.36010742187... | 378 |
mp-574338 | CsGa3 | data_[Cs6Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.4648]
_cell_length_b [6.4648]
_cell_length_c [15.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CsGa3]
_chemical_formula_sum '[Cs6 Ga18]'
_cell_volume [649.6193]
_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
[
Cs Cs0 4 0.0000 0.5000 0.6298 1.0
Cs Cs1 2 0.0000 0.0000 0.0000 1.0
Ga Ga2 8 0.0000 0.2135 0.2240 1.0
Ga Ga3 8 0.0000 0.3088 0.3942 1.0
Ga Ga4 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.08001708984375,
0.2099609375,
0.01000213623046875,
-0.449951171875,
0.01000213623046875,
0.07000732421875,
0.05999755859375,
0.1600341796875,
-0.239990234375,
-0.09002685546875,
-0.2099609375,
0.3701171875,
0.2900390625,
-0.27001953125,
-0.3798828125,
... | 411 |
mp-1222443 | Li4ZnCd3 | data_[Li12Zn3Cd9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6811]
_cell_length_b [4.6811]
_cell_length_c [22.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li4ZnCd3]
_chemical_formula_sum '[Li12 Zn3 Cd9]'
_cell_volume [434.6513]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0021 1.0
Li Li1 3 0.0000 0.0000 0.1250 1.0
Li Li2 3 0.0000 0.0000 0.4976 1.0
Li Li3 3 0.0000 0.0000 0.6247 1.0
Zn Zn4 3 0.0000 0.0000 0.3756 1.0
Cd Cd5 3 0.0000 0.0000 0.2543 1.0
Cd Cd6 3 0.0000 0.0000 0.7463 1.0
Cd Cd7 3 0.0000 0.0000 0.8743 1.0
] | [
[
-0.0200042724609375,
0.040008544921875,
0.1400146484375,
-0.389892578125,
-0.040008544921875,
-0.029998779296875,
0.1400146484375,
0.18994140625,
-0.1800537109375,
-0.040008544921875,
-0.280029296875,
0.340087890625,
0.1800537109375,
-0.1300048828125,
-0... | 542 |
mp-1103162 | TiSiPd | data_[Ti4Si4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3685]
_cell_length_b [3.7828]
_cell_length_c [7.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiSiPd]
_chemical_formula_sum '[Ti4 Si4 Pd4]'
_cell_volume [179.7958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0299 0.2500 0.6763 1.0
Si Si1 4 0.2451 0.7500 0.8741 1.0
Pd Pd2 4 0.1463 0.2500 0.0626 1.0
] | [
[
0.77978515625,
-0.05999755859375,
-0.1099853515625,
-0.239990234375,
-0.199951171875,
0.09002685546875,
1.240234375,
0.0200042724609375,
0.1800537109375,
0.1400146484375,
-0.31005859375,
0.320068359375,
0.2900390625,
-0.09002685546875,
-0.3701171875,
... | 370 |
mp-1226019 | Co5NiS8 | data_[Co20Ni4S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.3029]
_cell_length_b [9.3029]
_cell_length_c [9.3029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Co5NiS8]
_chemical_formula_sum '[Co20 Ni4 S32]'
_cell_volume [805.1076]
_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
[
Co Co0 16 0.1254 0.1254 0.3746 1.0
Co Co1 4 0.2500 0.2500 0.7500 1.0
Ni Ni2 4 0.0000 0.0000 0.0000 1.0
S S3 16 0.1176 0.1176 0.6176 1.0
S S4 16 0.1343 0.1343 0.1343 1.0
] | [
[
0.419921875,
-0.260009765625,
-0.27001953125,
-0.340087890625,
0,
-0.2099609375,
1.0302734375,
0.1099853515625,
0.360107421875,
-0.1199951171875,
-0.39990234375,
0.31005859375,
0.1199951171875,
0.029998779296875,
-0.389892578125,
-0.0200042724609375,... | 446 |
mp-1079868 | CeAlCu | data_[Ce3Al3Cu3]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0710]
_cell_length_b [7.0710]
_cell_length_c [4.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CeAlCu]
_chemical_formula_sum '[Ce3 Al3 Cu3]'
_cell_volume [178.6207]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.5803 0.5000 1.0
Al Al1 3 0.0000 0.2299 0.0000 1.0
Cu Cu2 2 0.3333 0.6667 0.0000 1.0
Cu Cu3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.66015625,
-0.199951171875,
-0.1099853515625,
-0.09002685546875,
-0.04998779296875,
-0.029998779296875,
1.150390625,
-0.1300048828125,
0.1500244140625,
0.1199951171875,
-0.360107421875,
0.280029296875,
0.320068359375,
-0.07000732421875,
-0.18994140625,
... | 405 |
mp-13920 | Ba(ZnSn)2 | data_[Ba2Zn4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.8160]
_cell_length_b [4.8160]
_cell_length_c [11.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba(ZnSn)2]
_chemical_formula_sum '[Ba2 Zn4 Sn4]'
_cell_volume [264.8432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.7582 1.0
Zn Zn1 2 0.0000 0.0000 0.0000 1.0
Zn Zn2 2 0.0000 0.5000 0.3643 1.0
Sn Sn3 2 0.0000 0.0000 0.5000 1.0
Sn Sn4 2 0.0000 0.5000 0.1274 1.0
] | [
[
0.39990234375,
0.1199951171875,
-0.029998779296875,
-0.300048828125,
0.08001708984375,
-0.029998779296875,
0.56005859375,
0.08001708984375,
-0.300048828125,
0.040008544921875,
-0.1500244140625,
0.27001953125,
0.18994140625,
-0.1199951171875,
-0.219970703... | 441 |
mp-997088 | KAgO2 | data_[K4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3889]
_cell_length_b [12.2097]
_cell_length_c [6.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KAgO2]
_chemical_formula_sum '[K4 Ag4 O8]'
_cell_volume [322.5828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2939 0.2500 1.0
Ag Ag1 4 0.0000 0.0032 0.2500 1.0
O O2 8 0.0000 0.1124 0.5066 1.0
] | [
[
0.07000732421875,
0.199951171875,
0,
-0.35009765625,
0.1199951171875,
-0.029998779296875,
0.05999755859375,
0.199951171875,
-0.1800537109375,
-0.1300048828125,
-0.31005859375,
0.360107421875,
0.509765625,
-0.2900390625,
-0.3798828125,
-0.219970703125... | 372 |
mp-583724 | Yb7Al5Ge8 | data_[Yb14Al10Ge16]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0680]
_cell_length_b [4.2579]
_cell_length_c [12.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Yb7Al5Ge8]
_chemical_formula_sum '[Yb14 Al10 Ge16]'
_cell_volume [875.2755]
_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 4 0.0175 0.0000 0.2984 1.0
Yb Yb1 4 0.1599 0.0000 0.5424 1.0
Yb Yb2 4 0.1887 0.0000 0.8663 1.0
Yb Yb3 2 0.0000 0.0000 0.0000 1.0
Al Al4 4 0.1089 0.5000 0.1710 1.0
Al Al5 4 0.2240 0.0000 0.3016 1.0
Al Al6 2 0.0000 0.5000 0.5000 1.0
Ge Ge7 4 0.0535 0.5000 0.8592 1.0
Ge Ge8 4 0.1129 0.5000 0.6841 1.0
Ge Ge9 4 0.1518 0.5000 0.3800 1.0
Ge Ge10 4 0.1760 0.0000 0.1054 1.0
] | [
[
0.029998779296875,
0.08001708984375,
-0.04998779296875,
-0.1800537109375,
-0.04998779296875,
0.040008544921875,
0.4599609375,
0.0200042724609375,
0.029998779296875,
0.05999755859375,
-0.2099609375,
0.1700439453125,
0.219970703125,
-0.08001708984375,
-0.1... | 646 |
mp-1205872 | Pr2Ge6Pd | data_[Pr4Ge12Pd2]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1993]
_cell_length_b [4.1326]
_cell_length_c [22.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Pr2Ge6Pd]
_chemical_formula_sum '[Pr4 Ge12 Pd2]'
_cell_volume [391.9040]
_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 2 0.5000 0.0000 0.1154 1.0
Pr Pr1 2 0.5000 0.0000 0.7794 1.0
Ge Ge2 2 0.0000 0.0000 0.2326 1.0
Ge Ge3 2 0.0000 0.0000 0.6659 1.0
Ge Ge4 2 0.0000 0.0000 0.8829 1.0
Ge Ge5 2 0.0000 0.0000 0.9938 1.0
Ge Ge6 2 0.5000 0.0000 0.3850 1.0
Ge Ge7 2 0.5000 0.0000 0.4955 1.0
Pd Pd8 2 0.0000 0.0000 0.5567 1.0
] | [
[
0.52001953125,
-0.04998779296875,
-0.029998779296875,
-0.1199951171875,
-0.040008544921875,
-0.05999755859375,
0.919921875,
-0.1300048828125,
-0.029998779296875,
0.1800537109375,
-0.22998046875,
0.300048828125,
0.1400146484375,
0.01000213623046875,
-0.13... | 573 |
mp-1105271 | MnBiO3 | data_[Mn4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7373]
_cell_length_b [7.7566]
_cell_length_c [5.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnBiO3]
_chemical_formula_sum '[Mn4 Bi4 O12]'
_cell_volume [249.3398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1.0
Bi Bi1 4 0.0446 0.2500 0.0064 1.0
O O2 8 0.2113 0.5487 0.8250 1.0
O O3 4 0.0349 0.7500 0.3959 1.0
] | [
[
-0.09002685546875,
0.389892578125,
0.509765625,
-0.08001708984375,
0.040008544921875,
0.08001708984375,
0.1400146484375,
0.1300048828125,
-0.0999755859375,
0,
-0.05999755859375,
0.260009765625,
0.360107421875,
-0.01000213623046875,
-0.1700439453125,
... | 406 |
mp-22260 | Y(MnSn)6 | data_[Y1Mn6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.8775
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4602]
_cell_length_b [5.4602]
_cell_length_c [9.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Y(MnSn)6]
_chemical_formula_sum '[Y1 Mn6 Sn6]'
_cell_volume [232.5434]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1.0
Mn Mn1 6 0.0000 0.5000 0.2485 1.0
Sn Sn2 2 0.0000 0.0000 0.3336 1.0
Sn Sn3 2 0.3333 0.6667 0.0000 1.0
Sn Sn4 2 0.3333 0.6667 0.5000 1.0
] | [
[
0.5,
-0.09002685546875,
-0.1800537109375,
-0.1300048828125,
-0.04998779296875,
-0.18994140625,
0.9501953125,
0.04998779296875,
0.2099609375,
0.1199951171875,
-0.22998046875,
0.2900390625,
0.219970703125,
-0.029998779296875,
-0.260009765625,
-0.080017... | 441 |
mp-310 | NpCo2 | data_[Np8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9573]
_cell_length_b [6.9573]
_cell_length_c [6.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpCo2]
_chemical_formula_sum '[Np8 Co16]'
_cell_volume [336.7645]
_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
[
Np Np0 8 0.0000 0.0000 0.5000 1.0
Co Co1 16 0.1250 0.1250 0.1250 1.0
] | [
[
0.580078125,
-0.199951171875,
-0.320068359375,
-0.1500244140625,
-0.0200042724609375,
-0.029998779296875,
0.83984375,
0.029998779296875,
0.280029296875,
0.0999755859375,
-0.300048828125,
0.239990234375,
0.340087890625,
-0.1600341796875,
-0.2900390625,
... | 312 |
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