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-21316 | TaSiIr | data_[Ta4Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4313]
_cell_length_b [3.8143]
_cell_length_c [7.3275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaSiIr]
_chemical_formula_sum '[Ta4 Si4 Ir4]'
_cell_volume [179.7492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0242 0.7500 0.3278 1.0
Si Si1 4 0.2326 0.2500 0.1240 1.0
Ir Ir2 4 0.1454 0.7500 0.9351 1.0
] | [
[
1.2001953125,
-0.469970703125,
-0.320068359375,
-0.040008544921875,
-0.09002685546875,
-0.0999755859375,
1.990234375,
-0.1199951171875,
0.39990234375,
0.1800537109375,
-0.43994140625,
0.449951171875,
0.25,
0.05999755859375,
-0.27001953125,
-0.0499877... | 370 |
mp-1213011 | ErSbIr | data_[Er4Sb4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1297]
_cell_length_b [4.4790]
_cell_length_c [7.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSbIr]
_chemical_formula_sum '[Er4 Sb4 Ir4]'
_cell_volume [255.0319]
_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 0.0129 0.2500 0.6886 1.0
Sb Sb1 4 0.1742 0.2500 0.0869 1.0
Ir Ir2 4 0.2139 0.7500 0.9077 1.0
] | [
[
0.449951171875,
0,
-0.08001708984375,
-0.0999755859375,
0.0200042724609375,
-0.1300048828125,
0.8798828125,
-0.01000213623046875,
0.029998779296875,
0.1099853515625,
-0.219970703125,
0.300048828125,
0.199951171875,
-0.08001708984375,
-0.2099609375,
-... | 370 |
mp-556275 | Rb2Al2Sb2O7 | data_[Rb2Al2Sb2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7480]
_cell_length_b [5.7480]
_cell_length_c [8.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Al2Sb2O7]
_chemical_formula_sum '[Rb2 Al2 Sb2 O7]'
_cell_volume [245.6437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.5926 1.0
Al Al1 2 0.0000 0.0000 0.2015 1.0
Sb Sb2 2 0.3333 0.6667 0.1526 1.0
O O3 6 0.1672 0.3344 0.2787 1.0
O O4 1 0.0000 0.0000 0.0000 1.0
] | [
[
0,
0.300048828125,
0.08001708984375,
-0.320068359375,
0.01000213623046875,
0,
-0.1300048828125,
0.1700439453125,
-0.199951171875,
-0.0999755859375,
-0.1400146484375,
0.18994140625,
0.409912109375,
-0.25,
-0.300048828125,
-0.27001953125,
0,
0.... | 472 |
mp-36539 | KBiSe2 | data_[K4Bi4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.1753]
_cell_length_b [6.1753]
_cell_length_c [12.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [KBiSe2]
_chemical_formula_sum '[K4 Bi4 Se8]'
_cell_volume [490.8354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.0000 0.0000 0.5000 1.0
Se Se2 8 0.0000 0.0000 0.2722 1.0
] | [
[
0.029998779296875,
0.239990234375,
0.029998779296875,
-0.3701171875,
0.1099853515625,
-0.04998779296875,
-0.07000732421875,
0.199951171875,
-0.219970703125,
-0.1199951171875,
-0.25,
0.31005859375,
0.469970703125,
-0.2900390625,
-0.3798828125,
-0.2600... | 373 |
mp-552008 | DyBi2ClO4 | data_[Dy1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8974]
_cell_length_b [3.8974]
_cell_length_c [9.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DyBi2ClO4]
_chemical_formula_sum '[Dy1 Bi2 Cl1 O4]'
_cell_volume [137.8568]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1.0
Bi Bi1 2 0.5000 0.5000 0.2770 1.0
Cl Cl2 1 0.0000 0.0000 0.5000 1.0
O O3 4 0.0000 0.5000 0.1527 1.0
] | [
[
0.300048828125,
-0.04998779296875,
-0.1500244140625,
-0.05999755859375,
0.1600341796875,
-0.1300048828125,
0.830078125,
-0.0200042724609375,
-0.029998779296875,
0.0999755859375,
-0.360107421875,
0.280029296875,
0.2099609375,
-0.07000732421875,
-0.1999511... | 436 |
mp-7107 | Er(SiPt)2 | data_[Er2Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1791]
_cell_length_b [4.1791]
_cell_length_c [9.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er(SiPt)2]
_chemical_formula_sum '[Er2 Si4 Pt4]'
_cell_volume [172.1572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3828 1.0
Pt Pt2 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.3798828125,
-0.040008544921875,
-0.1700439453125,
-0.1500244140625,
-0.0200042724609375,
-0.1099853515625,
0.83984375,
0.029998779296875,
0.1600341796875,
0.08001708984375,
-0.25,
0.320068359375,
0.2099609375,
-0.07000732421875,
-0.25,
-0.099975585... | 374 |
mp-1007637 | KNaH2 | data_[K1Na1H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7832]
_cell_length_b [3.7832]
_cell_length_c [5.3377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KNaH2]
_chemical_formula_sum '[K1 Na1 H2]'
_cell_volume [76.3973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1.0
Na Na1 1 0.0000 0.0000 0.5000 1.0
H H2 1 0.0000 0.0000 0.0000 1.0
H H3 1 0.5000 0.5000 0.5000 1.0
] | [
[
-0.199951171875,
0.1600341796875,
0.040008544921875,
-0.27001953125,
-0.05999755859375,
-0.05999755859375,
-0.25,
0.1199951171875,
-0.09002685546875,
-0.040008544921875,
-0.1800537109375,
0.1700439453125,
0.300048828125,
-0.1800537109375,
-0.22998046875,... | 404 |
mp-561118 | ZnS | data_[Zn8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8534]
_cell_length_b [3.8534]
_cell_length_c [25.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn8 S8]'
_cell_volume [323.9231]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
Zn Zn1 2 0.3333 0.6667 0.1250 1.0
Zn Zn2 2 0.3333 0.6667 0.3750 1.0
Zn Zn3 2 0.3333 0.6667 0.7500 1.0
S S4 2 0.0000 0.0000 0.0938 1.0
S S5 2 0.3333 0.6667 0.2187 1.0
S S6 2 0.3333 0.6667 0.4688 1.0
S S7 2 0.3333 0.6667 0.8438 1.0
] | [
[
-0.409912109375,
0.219970703125,
0.1700439453125,
-0.35009765625,
0.0999755859375,
0.1099853515625,
-0.1700439453125,
0.239990234375,
-0.360107421875,
0.04998779296875,
-0.1600341796875,
0.219970703125,
0.04998779296875,
-0.1300048828125,
-0.18994140625,... | 508 |
mp-644278 | Y2H2C | data_[Y2H2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6719]
_cell_length_b [3.6719]
_cell_length_c [6.0239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Y2H2C]
_chemical_formula_sum '[Y2 H2 C1]'
_cell_volume [70.3376]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.2253 1.0
H H1 2 0.3333 0.6667 0.6085 1.0
C C2 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.449951171875,
-0.1700439453125,
-0.05999755859375,
-0.0999755859375,
-0.08001708984375,
-0.199951171875,
1.1904296875,
-0.0200042724609375,
0.22998046875,
0.1199951171875,
-0.300048828125,
0.280029296875,
0.1800537109375,
0.029998779296875,
-0.11999511... | 373 |
mp-554702 | NaZr2NiF11 | data_[Na2Zr4Ni2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2074]
_cell_length_b [6.7870]
_cell_length_c [7.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2NiF11]
_chemical_formula_sum '[Na2 Zr4 Ni2 F22]'
_cell_volume [441.5968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Zr Zr1 4 0.0081 0.5000 0.2377 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
F F3 8 0.0173 0.2034 0.3148 1.0
F F4 4 0.0000 0.3278 0.0000 1.0
F F5 4 0.2315 0.5000 0.8895 1.0
F F6 4 0.2437 0.0000 0.6478 1.0
F F7 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.07000732421875,
0.07000732421875,
0.029998779296875,
-0.239990234375,
0.09002685546875,
-0.040008544921875,
0.1800537109375,
0.27001953125,
-0.1600341796875,
-0.05999755859375,
-0.3798828125,
0.280029296875,
0.35009765625,
-0.1500244140625,
-0.30004882... | 571 |
mp-1072011 | HoCuPb | data_[Ho2Cu2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5873]
_cell_length_b [4.5873]
_cell_length_c [7.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoCuPb]
_chemical_formula_sum '[Ho2 Cu2 Pb2]'
_cell_volume [136.1117]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 2 0.3333 0.6667 0.2500 1.0
Pb Pb2 2 0.3333 0.6667 0.7500 1.0
] | [
[
0.31005859375,
0.08001708984375,
-0.029998779296875,
-0.1199951171875,
-0.07000732421875,
-0.040008544921875,
0.580078125,
0.0200042724609375,
0.0200042724609375,
0.05999755859375,
-0.1700439453125,
0.2099609375,
0.199951171875,
-0.05999755859375,
-0.209... | 372 |
mp-1205786 | Y3Ru2 | data_[Y6Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.6397]
_cell_length_b [7.6397]
_cell_length_c [4.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Y3Ru2]
_chemical_formula_sum '[Y6 Ru4]'
_cell_volume [239.9640]
_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 6 0.0782 0.3830 0.7500 1.0
Ru Ru1 2 0.0000 0.0000 0.0000 1.0
Ru Ru2 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.56982421875,
-0.09002685546875,
-0.0200042724609375,
-0.08001708984375,
-0.01000213623046875,
-0.1600341796875,
1.2099609375,
-0.01000213623046875,
0.1400146484375,
0.1500244140625,
-0.3701171875,
0.330078125,
0.31005859375,
-0.08001708984375,
-0.13000... | 344 |
mp-1308540 | CrO | data_[Cr2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.0439]
_cell_length_b [3.0993]
_cell_length_c [5.4012]
_cell_angle_alpha [90.5497]
_cell_angle_beta [93.8700]
_cell_angle_gamma [94.3013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrO]
_chemical_formula_sum '[Cr2 O2]'
_cell_volume [50.6899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.5000 1.0
Cr Cr1 1 0.5000 0.5000 0.0000 1.0
O O2 2 0.0309 0.4976 0.2539 1.0
] | [
[
0.01000213623046875,
0.330078125,
0.1600341796875,
-0.1400146484375,
0.08001708984375,
0.1300048828125,
0.1800537109375,
0.1400146484375,
-0.25,
0.1600341796875,
-0.1700439453125,
0.1099853515625,
0.3701171875,
-0.260009765625,
-0.1800537109375,
-0.3... | 338 |
mp-20059 | ZrMnGe | data_[Zr4Mn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.8775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7431]
_cell_length_b [3.7998]
_cell_length_c [7.8399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrMnGe]
_chemical_formula_sum '[Zr4 Mn4 Ge4]'
_cell_volume [200.8777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0331 0.2500 0.1790 1.0
Mn Mn1 4 0.1337 0.2500 0.5618 1.0
Ge Ge2 4 0.2380 0.7500 0.3758 1.0
] | [
[
0.9501953125,
-0.25,
-0.1300048828125,
-0.1500244140625,
-0.0999755859375,
0,
1.5703125,
-0.01000213623046875,
0.360107421875,
0.1700439453125,
-0.3701171875,
0.360107421875,
0.2900390625,
0,
-0.2900390625,
-0.1600341796875,
0.0999755859375,
... | 370 |
mp-1543154 | MgMnF6 | data_[Mg3Mn3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2205]
_cell_length_b [5.2205]
_cell_length_c [13.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgMnF6]
_chemical_formula_sum '[Mg3 Mn3 F18]'
_cell_volume [314.0652]
_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
Mn Mn1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0163 0.4217 0.7466 1.0
] | [
[
0.01000213623046875,
0.07000732421875,
0.1500244140625,
-0.31005859375,
0.280029296875,
0.01000213623046875,
0.52978515625,
0.260009765625,
-0.2900390625,
0.05999755859375,
-0.449951171875,
0.39990234375,
0.27001953125,
-0.1099853515625,
-0.22998046875,
... | 378 |
mp-1220405 | Nd2Fe3CoSi4 | data_[Nd2Fe3Co1Si4]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9955]
_cell_length_b [3.9955]
_cell_length_c [9.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Nd2Fe3CoSi4]
_chemical_formula_sum '[Nd2 Fe3 Co1 Si4]'
_cell_volume [155.9723]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.2505 1.0
Fe Fe1 1 0.0000 0.0000 0.0000 1.0
Fe Fe2 1 0.0000 0.0000 0.5000 1.0
Fe Fe3 1 0.5000 0.5000 0.5000 1.0
Co Co4 1 0.5000 0.5000 0.0000 1.0
Si Si5 2 0.0000 0.5000 0.6118 1.0
Si Si6 2 0.0000 0.5000 0.8866 1.0
] | [
[
0.469970703125,
-0.029998779296875,
-0.1300048828125,
-0.1700439453125,
-0.01000213623046875,
-0.07000732421875,
1.0302734375,
-0.0200042724609375,
0.1199951171875,
0.1099853515625,
-0.419921875,
0.360107421875,
0.300048828125,
0,
-0.22998046875,
-0.... | 536 |
mp-1068348 | TmAu4 | data_[Tm2Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.7641]
_cell_length_b [6.7641]
_cell_length_c [4.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TmAu4]
_chemical_formula_sum '[Tm2 Au8]'
_cell_volume [192.4222]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1.0
Au Au1 8 0.0998 0.2999 0.5000 1.0
] | [
[
0.199951171875,
0.040008544921875,
0.040008544921875,
-0.09002685546875,
0.1099853515625,
-0.0999755859375,
0.47998046875,
0.029998779296875,
-0.07000732421875,
0.07000732421875,
-0.219970703125,
0.239990234375,
0.219970703125,
-0.04998779296875,
-0.1300... | 308 |
mp-865374 | Tm2OsPd | data_[Tm8Os4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8133]
_cell_length_b [6.8133]
_cell_length_c [6.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tm2OsPd]
_chemical_formula_sum '[Tm8 Os4 Pd4]'
_cell_volume [316.2850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Os Os2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.18994140625,
-0.1099853515625,
0.029998779296875,
-0.18994140625,
0.04998779296875,
-0.05999755859375,
0.64990234375,
0.029998779296875,
0.07000732421875,
0.07000732421875,
-0.31005859375,
0.2900390625,
0.199951171875,
-0.040008544921875,
-0.1500244140... | 372 |
mp-754145 | TbLuO3 | data_[Tb4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8840]
_cell_length_b [8.2664]
_cell_length_c [5.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbLuO3]
_chemical_formula_sum '[Tb4 Lu4 O12]'
_cell_volume [273.1609]
_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 4 0.0549 0.2500 0.9829 1.0
Lu Lu1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.1878 0.5736 0.1849 1.0
O O3 4 0.0685 0.7500 0.6403 1.0
] | [
[
0.5400390625,
-0.1400146484375,
0.01000213623046875,
-0.0200042724609375,
0.1099853515625,
-0.1199951171875,
1.0400390625,
-0.08001708984375,
0.08001708984375,
0.1400146484375,
-0.25,
0.280029296875,
0.260009765625,
-0.01000213623046875,
-0.1400146484375... | 406 |
mp-11121 | CsTbCdSe3 | data_[Cs4Tb4Cd4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3204]
_cell_length_b [16.3867]
_cell_length_c [11.2376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTbCdSe3]
_chemical_formula_sum '[Cs4 Tb4 Cd4 Se12]'
_cell_volume [795.5838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2556 0.7500 1.0
Tb Tb1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.4610 0.2500 1.0
Se Se3 8 0.0000 0.3831 0.0460 1.0
Se Se4 4 0.0000 0.0606 0.2500 1.0
] | [
[
0.1400146484375,
0.2900390625,
0.1199951171875,
-0.35009765625,
0.05999755859375,
0.040008544921875,
-0.1099853515625,
0.18994140625,
-0.280029296875,
-0.1600341796875,
-0.1600341796875,
0.260009765625,
0.3701171875,
-0.280029296875,
-0.320068359375,
... | 471 |
mp-1184111 | Dy2MgCd | data_[Dy8Mg4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5380]
_cell_length_b [7.5380]
_cell_length_c [7.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Dy2MgCd]
_chemical_formula_sum '[Dy8 Mg4 Cd4]'
_cell_volume [428.3170]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.1500244140625,
0.05999755859375,
-0.0200042724609375,
-0.01000213623046875,
-0.0999755859375,
-0.01000213623046875,
0.389892578125,
-0.01000213623046875,
0.040008544921875,
0.1099853515625,
-0.27001953125,
0.1700439453125,
0.239990234375,
-0.0999755859375,... | 372 |
mp-28065 | ThNCl | data_[Th2N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0956]
_cell_length_b [4.0956]
_cell_length_c [7.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThNCl]
_chemical_formula_sum '[Th2 N2 Cl2]'
_cell_volume [118.1851]
_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
[
Th Th0 2 0.0000 0.5000 0.8359 1.0
N N1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 2 0.0000 0.5000 0.3768 1.0
] | [
[
1.150390625,
-0.52978515625,
-0.1300048828125,
0.04998779296875,
0.1300048828125,
-0.31005859375,
1.8896484375,
-0.1700439453125,
0.18994140625,
0.1500244140625,
-0.3701171875,
0.3701171875,
0.1400146484375,
0.2099609375,
-0.029998779296875,
-0.15002... | 371 |
mp-22643 | Tb3(CoGe2)2 | data_[Tb6Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7523]
_cell_length_b [4.1641]
_cell_length_c [8.0645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3(CoGe2)2]
_chemical_formula_sum '[Tb6 Co4 Ge8]'
_cell_volume [344.1736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1229 0.5000 0.6924 1.0
Tb Tb1 2 0.0000 0.0000 0.0000 1.0
Co Co2 4 0.1926 0.5000 0.3725 1.0
Ge Ge3 4 0.0993 0.0000 0.3993 1.0
Ge Ge4 4 0.2091 0.5000 0.0812 1.0
] | [
[
0.52978515625,
-0.040008544921875,
-0.0999755859375,
-0.1099853515625,
0.01000213623046875,
-0.04998779296875,
1.01953125,
0.029998779296875,
0.1199951171875,
0.1700439453125,
-0.340087890625,
0.35009765625,
0.320068359375,
-0.07000732421875,
-0.29003906... | 443 |
mp-1100874 | YBO3 | data_[Y4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4807]
_cell_length_b [8.4755]
_cell_length_c [4.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YBO3]
_chemical_formula_sum '[Y4 B4 O12]'
_cell_volume [248.2914]
_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 0.0000 0.0000 1.0
B B1 4 0.1332 0.7500 0.5367 1.0
O O2 8 0.1777 0.6060 0.4025 1.0
O O3 4 0.0430 0.7500 0.8133 1.0
] | [
[
0.58984375,
-0.320068359375,
-0.040008544921875,
-0.1199951171875,
0.1600341796875,
-0.2099609375,
1.2197265625,
0.01000213623046875,
0.07000732421875,
0.05999755859375,
-0.280029296875,
0.2900390625,
0.1400146484375,
0.08001708984375,
-0.040008544921875... | 406 |
mp-4888 | NbPO5 | data_[Nb2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.5132]
_cell_length_b [6.5132]
_cell_length_c [4.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NbPO5]
_chemical_formula_sum '[Nb2 P2 O10]'
_cell_volume [178.7411]
_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 0.7765 1.0
P P1 2 0.0000 0.0000 0.5000 1.0
O O2 8 0.0000 0.1935 0.7102 1.0
O O3 2 0.0000 0.5000 0.1996 1.0
] | [
[
1.0703125,
-0.43994140625,
-0.0200042724609375,
-0.1099853515625,
0.1600341796875,
-0.199951171875,
1.9404296875,
0.04998779296875,
0.1700439453125,
0.04998779296875,
-0.320068359375,
0.280029296875,
0.1400146484375,
0.1099853515625,
0,
-0.1199951171... | 407 |
mp-1219720 | PtSeS | data_[Pt1Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6825]
_cell_length_b [3.6825]
_cell_length_c [5.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PtSeS]
_chemical_formula_sum '[Pt1 Se1 S1]'
_cell_volume [63.7268]
_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
[
Pt Pt0 1 0.3333 0.6667 0.0081 1.0
Se Se1 1 0.0000 0.0000 0.7617 1.0
S S2 1 0.6667 0.3333 0.2303 1.0
] | [
[
0.260009765625,
-0.3701171875,
-0.340087890625,
-0.260009765625,
-0.0999755859375,
-0.1099853515625,
1.16015625,
-0.01000213623046875,
0.340087890625,
-0.0200042724609375,
-0.6298828125,
0.429931640625,
0.1800537109375,
-0.01000213623046875,
-0.320068359... | 371 |
mp-997161 | CoAuO2 | data_[Co3Au3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9211]
_cell_length_b [2.9211]
_cell_length_c [18.4372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CoAuO2]
_chemical_formula_sum '[Co3 Au3 O6]'
_cell_volume [136.2478]
_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
[
Co Co0 3 -0.0000 -0.0000 0.5000 1.0
Au Au1 3 0.0000 0.0000 0.0000 1.0
O O2 6 0.0000 0.0000 0.1149 1.0
] | [
[
0.489990234375,
-0.1700439453125,
-0.1300048828125,
-0.2900390625,
-0.08001708984375,
-0.27001953125,
1.080078125,
-0.05999755859375,
0.300048828125,
-0.1400146484375,
-0.2900390625,
0.27001953125,
0.04998779296875,
0.1099853515625,
-0.3798828125,
0.... | 376 |
mp-8016 | AlCuSe2 | data_[Al4Cu4Se8]
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
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.6427]
_cell_length_b [5.6427]
_cell_length_c [11.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AlCuSe2]
_chemical_formula_sum '[Al4 Cu4 Se8]'
_cell_volume [354.7842]
_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 0.0000 0.5000 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
Se Se2 8 0.2482 0.7500 0.6250 1.0
] | [
[
0.1500244140625,
-0.0999755859375,
0.1400146484375,
-0.419921875,
0.1700439453125,
-0.04998779296875,
0.43994140625,
0.1800537109375,
-0.05999755859375,
-0.2099609375,
-0.260009765625,
0.47998046875,
0.18994140625,
0.01000213623046875,
-0.39990234375,
... | 373 |
mp-1227369 | BaSrYbReO6 | data_[Ba4Sr4Yb4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Yb 1.1000 1.7500 1.0840
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3658]
_cell_length_b [8.3658]
_cell_length_c [8.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSrYbReO6]
_chemical_formula_sum '[Ba4 Sr4 Yb4 Re4 O24]'
_cell_volume [585.4986]
_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 0.2500 0.2500 0.2500 1.0
Sr Sr1 4 0.2500 0.2500 0.7500 1.0
Yb Yb2 4 0.0000 0.0000 0.5000 1.0
Re Re3 4 0.0000 0.0000 0.0000 1.0
O O4 24 0.0000 0.0000 0.2316 1.0
] | [
[
0.22998046875,
0.01000213623046875,
-0.05999755859375,
-0.280029296875,
0.0999755859375,
-0.08001708984375,
0.409912109375,
0.08001708984375,
-0.09002685546875,
0.0200042724609375,
-0.2099609375,
0.300048828125,
0.1700439453125,
-0.09002685546875,
-0.219... | 501 |
mp-1111970 | Cs2NaPrF6 | data_[Cs8Na4Pr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3895]
_cell_length_b [9.3895]
_cell_length_c [9.3895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaPrF6]
_chemical_formula_sum '[Cs8 Na4 Pr4 F24]'
_cell_volume [827.8165]
_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
Na Na1 4 0.0000 0.0000 0.5000 1.0
Pr Pr2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2462 1.0
] | [
[
0.05999755859375,
0.260009765625,
0.1500244140625,
-0.280029296875,
0.029998779296875,
0.0200042724609375,
-0.1300048828125,
0.1300048828125,
-0.22998046875,
-0.1199951171875,
-0.1099853515625,
0.1800537109375,
0.31005859375,
-0.219970703125,
-0.23999023... | 439 |
mp-762163 | Li3TiMn2O6 | data_[Li6Ti2Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [13.7322]
_cell_length_b [2.9674]
_cell_length_c [5.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3TiMn2O6]
_chemical_formula_sum '[Li6 Ti2 Mn4 O12]'
_cell_volume [237.0412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1605 0.5000 0.3256 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Ti Ti2 2 0.0000 0.0000 0.5000 1.0
Mn Mn3 4 0.1687 0.5000 0.8416 1.0
O O4 4 0.0044 0.5000 0.2778 1.0
O O5 4 0.1498 0.0000 0.5887 1.0
O O6 4 0.1646 0.0000 0.0739 1.0
] | [
[
0.1400146484375,
-0.01000213623046875,
0.09002685546875,
-0.280029296875,
0.1099853515625,
-0.239990234375,
0.449951171875,
0.18994140625,
-0.199951171875,
-0.1300048828125,
-0.389892578125,
0.320068359375,
0.260009765625,
-0.1199951171875,
-0.1700439453... | 539 |
mp-1001615 | LiZrSe2 | data_[Li1Zr1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7410]
_cell_length_b [3.7410]
_cell_length_c [6.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiZrSe2]
_chemical_formula_sum '[Li1 Zr1 Se2]'
_cell_volume [81.2230]
_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
Zr Zr1 1 0.0000 0.0000 0.0000 1.0
Se Se2 2 0.3333 0.6667 0.2538 1.0
] | [
[
0.05999755859375,
0.029998779296875,
0.07000732421875,
-0.27001953125,
0.08001708984375,
-0.18994140625,
0.1800537109375,
0.25,
-0.1600341796875,
-0.1099853515625,
-0.320068359375,
0.280029296875,
0.239990234375,
-0.1500244140625,
-0.199951171875,
-0... | 372 |
mp-976347 | Kr | data_[Kr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Kr 3.0000 2.02 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4688]
_cell_length_b [4.4688]
_cell_length_c [15.0549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Kr]
_chemical_formula_sum '[Kr4]'
_cell_volume [260.3694]
_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
[
Kr Kr0 2 0.0000 0.0000 0.0000 1.0
Kr Kr1 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.01000213623046875,
0,
0,
-0.01000213623046875,
0.01000213623046875,
0.01000213623046875,
-0.01000213623046875,
0,
0,
-0.01000213623046875,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.01000213623046875,
... | 278 |
mp-1217619 | TbGa2Co3 | data_[Tb3Ga6Co9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.7475]
_cell_length_b [8.7475]
_cell_length_c [4.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TbGa2Co3]
_chemical_formula_sum '[Tb3 Ga6 Co9]'
_cell_volume [268.4427]
_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
[
Tb Tb0 2 0.3333 0.6667 0.5000 1.0
Tb Tb1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 3 0.0000 0.2704 0.5000 1.0
Ga Ga3 3 0.0000 0.5042 0.0000 1.0
Co Co4 6 0.1801 0.8191 0.0000 1.0
Co Co5 3 0.0000 0.7041 0.5000 1.0
] | [
[
0.58984375,
-0.09002685546875,
-0.04998779296875,
-0.0999755859375,
0.05999755859375,
-0.029998779296875,
1.1103515625,
-0.01000213623046875,
0.05999755859375,
0.1500244140625,
-0.35009765625,
0.330078125,
0.300048828125,
-0.05999755859375,
-0.2299804687... | 473 |
mp-1209832 | Nd3Cu4(P2O)2 | data_[Nd6Cu8P8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9907]
_cell_length_b [3.9907]
_cell_length_c [26.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd3Cu4(P2O)2]
_chemical_formula_sum '[Nd6 Cu8 P8 O4]'
_cell_volume [422.6964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.2952 1.0
Nd Nd1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 8 0.0000 0.5000 0.0941 1.0
P P3 4 0.0000 0.0000 0.1407 1.0
P P4 4 0.0000 0.0000 0.4580 1.0
O O5 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.52001953125,
-0.0999755859375,
-0.04998779296875,
-0.05999755859375,
0.18994140625,
-0.1600341796875,
1,
-0.07000732421875,
-0.029998779296875,
0.08001708984375,
-0.300048828125,
0.31005859375,
0.260009765625,
-0.01000213623046875,
-0.1300048828125,
... | 507 |
mp-1224642 | HfAlFe | data_[Hf8Al8Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.2368]
_cell_length_b [5.0828]
_cell_length_c [8.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfAlFe]
_chemical_formula_sum '[Hf8 Al8 Fe8]'
_cell_volume [364.9823]
_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
[
Hf Hf0 4 0.1977 0.0000 0.6649 1.0
Hf Hf1 4 0.3225 0.0000 0.3292 1.0
Al Al2 4 0.0000 0.2449 0.4113 1.0
Al Al3 4 0.2594 0.0000 0.0067 1.0
Fe Fe4 4 0.5000 0.2397 0.5903 1.0
Fe Fe5 2 0.0000 0.0000 0.1665 1.0
Fe Fe6 2 0.5000 0.0000 0.8312 1.0
] | [
[
0.89990234375,
-0.280029296875,
-0.0999755859375,
-0.1700439453125,
-0.07000732421875,
0.05999755859375,
1.7099609375,
0.04998779296875,
0.330078125,
0.27001953125,
-0.5,
0.389892578125,
0.39990234375,
-0.04998779296875,
-0.280029296875,
-0.199951171... | 502 |
mp-1208995 | ScTl3F6 | data_[Sc2Tl6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.5436]
_cell_length_b [6.5436]
_cell_length_c [9.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [ScTl3F6]
_chemical_formula_sum '[Sc2 Tl6 F12]'
_cell_volume [404.7245]
_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 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.5000 0.2500 1.0
Tl Tl2 2 0.0000 0.0000 0.5000 1.0
F F3 8 0.1417 0.2781 0.0000 1.0
F F4 4 0.0000 0.0000 0.2160 1.0
] | [
[
0.580078125,
-0.1500244140625,
0.040008544921875,
-0.1500244140625,
0.22998046875,
-0.09002685546875,
1.01953125,
0,
-0.040008544921875,
0.05999755859375,
-0.2099609375,
0.300048828125,
0.27001953125,
-0.01000213623046875,
-0.1600341796875,
-0.170043... | 441 |
mp-22876 | CsI3 | data_[Cs4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3180]
_cell_length_b [7.2266]
_cell_length_c [10.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsI3]
_chemical_formula_sum '[Cs4 I12]'
_cell_volume [856.0115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1772 0.7500 0.5294 1.0
I I1 4 0.0647 0.2500 0.7638 1.0
I I2 4 0.1297 0.7500 0.0553 1.0
I I3 4 0.1682 0.2500 0.3675 1.0
] | [
[
0.260009765625,
0.31005859375,
0.0200042724609375,
-0.509765625,
0.1500244140625,
0.1500244140625,
0.01000213623046875,
0.300048828125,
-0.39990234375,
-0.1800537109375,
-0.2900390625,
0.43994140625,
0.52001953125,
-0.39990234375,
-0.4599609375,
-0.3... | 378 |
mp-976765 | Na3Au | data_[Na6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1047]
_cell_length_b [5.1047]
_cell_length_c [7.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na3Au]
_chemical_formula_sum '[Na6 Au2]'
_cell_volume [199.8881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2500 1.0
Na Na1 2 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
] | [
[
-0.2099609375,
0.08001708984375,
0.07000732421875,
-0.300048828125,
-0.04998779296875,
-0.07000732421875,
-0.25,
0.260009765625,
-0.1500244140625,
0.04998779296875,
-0.260009765625,
0.330078125,
0.1500244140625,
-0.1099853515625,
-0.25,
-0.0599975585... | 342 |
mp-1597 | UO2 | data_[U4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4203]
_cell_length_b [5.4203]
_cell_length_c [5.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UO2]
_chemical_formula_sum '[U4 O8]'
_cell_volume [159.2506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.5000 1.0
O O1 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.9599609375,
-0.429931640625,
-0.509765625,
0.040008544921875,
-0.360107421875,
-0.280029296875,
1.48046875,
-0.199951171875,
0.72998046875,
-0.0999755859375,
-0.489990234375,
0.1500244140625,
0.239990234375,
0.01000213623046875,
-0.1800537109375,
-... | 309 |
mp-761819 | Li4VFe(TeO6)2 | data_[Li4V1Fe1Te2O12]
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
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1258]
_cell_length_b [5.3806]
_cell_length_c [7.4681]
_cell_angle_alpha [93.7376]
_cell_angle_beta [90.0735]
_cell_angle_gamma [90.2919]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VFe(TeO6)2]
_chemical_formula_sum '[Li4 V1 Fe1 Te2 O12]'
_cell_volume [205.5263]
_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 0.0042 0.4366 0.2724 1.0
Li Li1 1 0.4981 0.9537 0.2704 1.0
Li Li2 1 0.4992 0.9390 0.7909 1.0
Li Li3 1 0.9960 0.4064 0.8016 1.0
V V4 1 0.5028 0.4863 0.5125 1.0
Fe Fe5 1 0.9994 0.9889 0.0028 1.0
Te Te6 1 0.5059 0.4997 0.0103 1.0
Te Te7 1 0.9987 0.9868 0.4993 1.0
O O8 1 0.1233 0.0235 0.7388 1.0
O O9 1 0.1863 0.3291 0.0480 1.0
O O10 1 0.1982 0.6979 0.4242 1.0
O O11 1 0.3043 0.2099 0.4316 1.0
O O12 1 0.3319 0.8181 0.0451 1.0
O O13 1 0.3782 0.5097 0.7354 1.0
O O14 1 0.6270 0.5157 0.2556 1.0
O O15 1 0.6784 0.8172 0.5582 1.0
O O16 1 0.6897 0.2045 0.9310 1.0
O O17 1 0.7987 0.6885 0.9263 1.0
O O18 1 0.8015 0.3200 0.5570 1.0
O O19 1 0.8782 0.0262 0.2598 1.0
] | [
[
0.239990234375,
-0.01000213623046875,
0.040008544921875,
-0.330078125,
0.199951171875,
-0.239990234375,
0.5,
0.2099609375,
-0.25,
-0.1700439453125,
-0.449951171875,
0.409912109375,
0.35009765625,
-0.18994140625,
-0.22998046875,
-0.040008544921875,
... | 1,007 |
mp-30705 | Ti4Ga3Ni2 | data_[Ti4Ga3Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3253]
_cell_length_b [7.3253]
_cell_length_c [2.8209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ti4Ga3Ni2]
_chemical_formula_sum '[Ti4 Ga3 Ni2]'
_cell_volume [131.0869]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.3669 0.0000 1.0
Ti Ti1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 3 0.0000 0.6863 0.5000 1.0
Ni Ni3 2 0.3333 0.6667 0.5000 1.0
] | [
[
0.759765625,
-0.09002685546875,
-0.029998779296875,
-0.2099609375,
-0.1199951171875,
0.1300048828125,
1.169921875,
0.040008544921875,
0.199951171875,
0.1500244140625,
-0.31005859375,
0.260009765625,
0.3798828125,
-0.1099853515625,
-0.2900390625,
-0.2... | 408 |
mp-2724 | TbSb | data_[Tb4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2292]
_cell_length_b [6.2292]
_cell_length_c [6.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbSb]
_chemical_formula_sum '[Tb4 Sb4]'
_cell_volume [241.7089]
_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 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.56005859375,
0.0200042724609375,
-0.0200042724609375,
0,
0.07000732421875,
-0.07000732421875,
0.81982421875,
-0.01000213623046875,
-0.04998779296875,
0.1300048828125,
-0.1700439453125,
0.199951171875,
0.260009765625,
-0.05999755859375,
-0.1800537109375... | 308 |
mp-2396 | HoCo2 | data_[Ho8Co16]
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
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1627]
_cell_length_b [7.1627]
_cell_length_c [7.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoCo2]
_chemical_formula_sum '[Ho8 Co16]'
_cell_volume [367.4845]
_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
[
Ho Ho0 8 0.0000 0.0000 0.5000 1.0
Co Co1 16 0.1250 0.1250 0.1250 1.0
] | [
[
0.239990234375,
0.01000213623046875,
-0.08001708984375,
-0.280029296875,
-0.040008544921875,
0.040008544921875,
0.56005859375,
0.1400146484375,
0.1099853515625,
0.08001708984375,
-0.340087890625,
0.340087890625,
0.25,
-0.0999755859375,
-0.280029296875,
... | 312 |
mp-1224401 | HfTiFe4 | data_[Hf2Ti2Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8782]
_cell_length_b [4.8782]
_cell_length_c [7.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfTiFe4]
_chemical_formula_sum '[Hf2 Ti2 Fe8]'
_cell_volume [162.9502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3333 0.6667 0.5684 1.0
Ti Ti1 2 0.3333 0.6667 0.9440 1.0
Fe Fe2 6 0.1693 0.8307 0.2447 1.0
Fe Fe3 1 0.0000 0.0000 0.0000 1.0
Fe Fe4 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.919921875,
-0.360107421875,
-0.1099853515625,
-0.1800537109375,
-0.07000732421875,
-0.01000213623046875,
1.6396484375,
0.029998779296875,
0.469970703125,
0.199951171875,
-0.469970703125,
0.35009765625,
0.360107421875,
-0.0200042724609375,
-0.25,
-0... | 439 |
mp-1103738 | Eu3S4 | data_[Eu12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.5984]
_cell_length_b [8.5984]
_cell_length_c [8.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Eu3S4]
_chemical_formula_sum '[Eu12 S16]'
_cell_volume [635.7015]
_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 12 0.0000 0.2500 0.8750 1.0
S S1 16 0.0727 0.5727 0.9273 1.0
] | [
[
0.389892578125,
0.1300048828125,
-0.01000213623046875,
-0.22998046875,
0.0999755859375,
0.08001708984375,
0.66015625,
0.0200042724609375,
-0.0999755859375,
0,
-0.27001953125,
0.360107421875,
0.340087890625,
-0.1700439453125,
-0.3701171875,
-0.2399902... | 316 |
mp-12075 | Tb(FeB)2 | data_[Tb2Fe4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6281]
_cell_length_b [3.6281]
_cell_length_c [9.4265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb(FeB)2]
_chemical_formula_sum '[Tb2 Fe4 B4]'
_cell_volume [124.0790]
_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 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
B B2 4 0.0000 0.0000 0.3381 1.0
] | [
[
0.58984375,
-0.1099853515625,
-0.1700439453125,
-0.199951171875,
0.05999755859375,
0.0200042724609375,
1.1396484375,
0.040008544921875,
0.1700439453125,
0.1400146484375,
-0.449951171875,
0.419921875,
0.330078125,
-0.05999755859375,
-0.2900390625,
-0.... | 374 |
mp-1112111 | Cs2AlTlI6 | data_[Cs8Al4Tl4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
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 [12.3303]
_cell_length_b [12.3303]
_cell_length_c [12.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlTlI6]
_chemical_formula_sum '[Cs8 Al4 Tl4 I24]'
_cell_volume [1874.6377]
_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
Al Al1 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 0.2264 1.0
] | [
[
0.1300048828125,
0.2900390625,
0.0999755859375,
-0.409912109375,
0.029998779296875,
0.0999755859375,
-0.1400146484375,
0.27001953125,
-0.340087890625,
-0.1600341796875,
-0.1800537109375,
0.31005859375,
0.3798828125,
-0.27001953125,
-0.340087890625,
-... | 443 |
mp-1226118 | Cs4BiSbCl12 | data_[Cs4Bi1Sb1Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.7660]
_cell_length_b [7.7660]
_cell_length_c [10.7235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs4BiSbCl12]
_chemical_formula_sum '[Cs4 Bi1 Sb1 Cl12]'
_cell_volume [646.7393]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2207 1.0
Bi Bi1 1 0.0000 0.0000 0.0000 1.0
Sb Sb2 1 0.5000 0.5000 0.5000 1.0
Cl Cl3 4 0.2479 0.2479 0.0000 1.0
Cl Cl4 4 0.2798 0.2798 0.5000 1.0
Cl Cl5 2 0.0000 0.0000 0.2545 1.0
Cl Cl6 2 0.5000 0.5000 0.2741 1.0
] | [
[
0.199951171875,
0.340087890625,
0.1300048828125,
-0.419921875,
0.0999755859375,
0.09002685546875,
-0.08001708984375,
0.260009765625,
-0.3798828125,
-0.1800537109375,
-0.1800537109375,
0.320068359375,
0.43994140625,
-0.31005859375,
-0.3798828125,
-0.3... | 539 |
mp-756207 | LiCoGeO4 | data_[Li2Co2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1182]
_cell_length_b [5.7161]
_cell_length_c [8.0547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoGeO4]
_chemical_formula_sum '[Li2 Co2 Ge2 O8]'
_cell_volume [182.1570]
_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 0.7468 0.3393 0.2510 1.0
Co Co1 2 0.9923 0.1722 0.9969 1.0
Ge Ge2 2 0.5002 0.1516 0.5006 1.0
O O3 2 0.1427 0.2881 0.2630 1.0
O O4 2 0.3818 0.1318 0.0240 1.0
O O5 2 0.6671 0.3220 0.7352 1.0
O O6 2 0.8240 0.1270 0.4790 1.0
] | [
[
0.27001953125,
0.029998779296875,
0.08001708984375,
-0.2900390625,
0.1700439453125,
-0.1800537109375,
0.429931640625,
0.22998046875,
-0.260009765625,
-0.1500244140625,
-0.3701171875,
0.340087890625,
0.320068359375,
-0.1600341796875,
-0.239990234375,
... | 533 |
mp-1078299 | Fe(BMo)2 | data_[Fe2B4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.7759]
_cell_length_b [5.7759]
_cell_length_c [3.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Fe(BMo)2]
_chemical_formula_sum '[Fe2 B4 Mo4]'
_cell_volume [105.6365]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
B B1 4 0.1131 0.6131 0.0000 1.0
Mo Mo2 4 0.1776 0.3224 0.5000 1.0
] | [
[
0.5,
-0.1400146484375,
0.1800537109375,
-0.340087890625,
0.18994140625,
0.1199951171875,
1.25,
0.1600341796875,
0.040008544921875,
0.1199951171875,
-0.320068359375,
0.3701171875,
0.1700439453125,
0.029998779296875,
-0.2900390625,
-0.0200042724609375,... | 374 |
mp-8965 | K2Sn2S5 | data_[K8Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2651]
_cell_length_b [8.0055]
_cell_length_c [11.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Sn2S5]
_chemical_formula_sum '[K8 Sn8 S20]'
_cell_volume [1004.0249]
_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 0.2187 0.3325 0.3163 1.0
Sn Sn1 8 0.0944 0.1549 0.9428 1.0
S S2 8 0.0153 0.1326 0.1164 1.0
S S3 8 0.1962 0.4464 0.0366 1.0
S S4 4 0.0000 0.3125 0.7500 1.0
] | [
[
0.1400146484375,
0.260009765625,
0.07000732421875,
-0.3701171875,
0.1400146484375,
-0.0200042724609375,
-0.0200042724609375,
0.219970703125,
-0.2900390625,
-0.1300048828125,
-0.199951171875,
0.320068359375,
0.469970703125,
-0.280029296875,
-0.3798828125,... | 445 |
mp-1224848 | GaAgSnSe4 | data_[Ga2Ag2Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0383]
_cell_length_b [6.0383]
_cell_length_c [10.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [GaAgSnSe4]
_chemical_formula_sum '[Ga2 Ag2 Sn2 Se8]'
_cell_volume [399.9465]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.5000 1.0
Ag Ag1 2 0.0000 0.5000 0.7500 1.0
Sn Sn2 2 0.0000 0.5000 0.2500 1.0
Se Se3 8 0.2436 0.7439 0.1093 1.0
] | [
[
-0.040008544921875,
0.01000213623046875,
0.199951171875,
-0.5400390625,
0.1700439453125,
0.01000213623046875,
0.22998046875,
0.199951171875,
-0.27001953125,
-0.25,
-0.31005859375,
0.60009765625,
0.0999755859375,
0.0200042724609375,
-0.449951171875,
0... | 435 |
mp-1226229 | CrIr | data_[Cr1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.6853]
_cell_length_b [2.6853]
_cell_length_c [4.2230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CrIr]
_chemical_formula_sum '[Cr1 Ir1]'
_cell_volume [26.3726]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.6667 0.3333 0.0000 1.0
Ir Ir1 1 0.3333 0.6667 0.5000 1.0
] | [
[
0.1500244140625,
0.08001708984375,
0.029998779296875,
-0.340087890625,
-0.05999755859375,
0,
0.64013671875,
0.1099853515625,
0.04998779296875,
0.0999755859375,
-0.2900390625,
0.25,
0.22998046875,
-0.18994140625,
-0.389892578125,
-0.05999755859375,
... | 308 |
mp-1522152 | BaEuHfSnO6 | data_[Ba4Eu4Hf4Sn4O24]
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
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3104]
_cell_length_b [8.3104]
_cell_length_c [8.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaEuHfSnO6]
_chemical_formula_sum '[Ba4 Eu4 Hf4 Sn4 O24]'
_cell_volume [573.9356]
_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 0.2500 0.2500 0.2500 1.0
Eu Eu1 4 0.2500 0.2500 0.7500 1.0
Hf Hf2 4 0.0000 0.0000 0.0000 1.0
Sn Sn3 4 0.0000 0.0000 0.5000 1.0
O O4 24 0.0000 0.0000 0.2498 1.0
] | [
[
0.18994140625,
0.040008544921875,
-0.05999755859375,
-0.260009765625,
0.1300048828125,
-0.07000732421875,
0.409912109375,
0.1099853515625,
-0.1199951171875,
0.040008544921875,
-0.199951171875,
0.2900390625,
0.219970703125,
-0.09002685546875,
-0.219970703... | 501 |
mp-974638 | NdErZn2 | data_[Nd4Er4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2442]
_cell_length_b [7.2442]
_cell_length_c [7.2442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdErZn2]
_chemical_formula_sum '[Nd4 Er4 Zn8]'
_cell_volume [380.1680]
_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
Er Er1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.35009765625,
0,
-0.01000213623046875,
-0.04998779296875,
-0.1300048828125,
-0.05999755859375,
0.77978515625,
-0.040008544921875,
0.0200042724609375,
0.1400146484375,
-0.330078125,
0.2099609375,
0.280029296875,
0.01000213623046875,
-0.1300048828125,
... | 372 |
mp-1228338 | Ba4Bi3PbO12 | data_[Ba8Bi6Pb2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7794]
_cell_length_b [6.2271]
_cell_length_c [10.7737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4Bi3PbO12]
_chemical_formula_sum '[Ba8 Bi6 Pb2 O24]'
_cell_volume [683.5440]
_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 0.1274 0.5000 0.8757 1.0
Ba Ba1 4 0.1292 0.0000 0.3803 1.0
Bi Bi2 4 0.2492 0.0000 0.7489 1.0
Bi Bi3 2 0.0000 0.0000 0.0000 1.0
Pb Pb4 2 0.0000 0.5000 0.5000 1.0
O O5 8 0.1423 0.2505 0.6080 1.0
O O6 8 0.1425 0.2506 0.1103 1.0
O O7 4 0.0936 0.0000 0.8421 1.0
O O8 4 0.0941 0.5000 0.3436 1.0
] | [
[
0.4599609375,
0.040008544921875,
-0.07000732421875,
-0.300048828125,
0.219970703125,
0.029998779296875,
0.580078125,
0.1600341796875,
-0.199951171875,
-0.01000213623046875,
-0.27001953125,
0.409912109375,
0.340087890625,
-0.1800537109375,
-0.31005859375,... | 607 |
mp-1222100 | Mg4Te3S | data_[Mg4Te3S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4592]
_cell_length_b [8.9838]
_cell_length_c [6.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg4Te3S]
_chemical_formula_sum '[Mg4 Te3 S1]'
_cell_volume [250.4700]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.2742 0.9815 1.0
Mg Mg1 1 0.5000 0.0000 0.4916 1.0
Mg Mg2 1 0.5000 0.5000 0.5401 1.0
Te Te3 2 0.5000 0.2615 0.2504 1.0
Te Te4 1 0.0000 0.0000 0.7573 1.0
S S5 1 0.0000 0.5000 0.7472 1.0
] | [
[
-0.1099853515625,
0.1300048828125,
0.1700439453125,
-0.300048828125,
0.239990234375,
0.05999755859375,
-0.0999755859375,
0.2099609375,
-0.39990234375,
-0.029998779296875,
-0.219970703125,
0.300048828125,
0.1500244140625,
-0.0999755859375,
-0.260009765625... | 471 |
mp-22408 | CoO | data_[Co4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5986]
_cell_length_b [4.5986]
_cell_length_c [4.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CoO]
_chemical_formula_sum '[Co4 O4]'
_cell_volume [97.2480]
_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 4 0.2500 0.2500 0.2500 1.0
O O1 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.31005859375,
0.1400146484375,
0.25,
0.1199951171875,
0.39990234375,
-0.07000732421875,
0.419921875,
0.0999755859375,
-0.27001953125,
0.239990234375,
-0.1300048828125,
0.09002685546875,
0.27001953125,
-0.1199951171875,
-0.029998779296875,
-0.3400878... | 307 |
mp-1209267 | Rb2VF6 | data_[Rb8V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6787]
_cell_length_b [8.6787]
_cell_length_c [8.6787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2VF6]
_chemical_formula_sum '[Rb8 V4 F24]'
_cell_volume [653.6701]
_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
V V1 4 0.0000 0.0000 0.0000 1.0
F F2 24 0.0000 0.0000 0.2168 1.0
] | [
[
0.1400146484375,
0.300048828125,
0.05999755859375,
-0.340087890625,
0.04998779296875,
0,
0.04998779296875,
0.1800537109375,
-0.2099609375,
-0.0999755859375,
-0.25,
0.260009765625,
0.489990234375,
-0.2900390625,
-0.35009765625,
-0.280029296875,
0,... | 376 |
mp-1206116 | YFe2SiC | data_[Y4Fe8Si4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7528]
_cell_length_b [10.4222]
_cell_length_c [6.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YFe2SiC]
_chemical_formula_sum '[Y4 Fe8 Si4 C4]'
_cell_volume [263.7320]
_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 0.4507 0.7500 1.0
Fe Fe1 8 0.0000 0.1655 0.5627 1.0
Si Si2 4 0.0000 0.2690 0.2500 1.0
C C3 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.58984375,
-0.2099609375,
-0.1800537109375,
-0.25,
0,
-0.1500244140625,
1.3701171875,
0.07000732421875,
0.31005859375,
0.1300048828125,
-0.43994140625,
0.449951171875,
0.27001953125,
0.01000213623046875,
-0.27001953125,
-0.1600341796875,
0.32006... | 435 |
mp-5394 | LaSF | data_[La2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0526]
_cell_length_b [4.0526]
_cell_length_c [7.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaSF]
_chemical_formula_sum '[La2 S2 F2]'
_cell_volume [115.3406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7682 1.0
S S1 2 0.0000 0.5000 0.3509 1.0
F F2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.72021484375,
-0.260009765625,
-0.1400146484375,
-0.04998779296875,
0.1800537109375,
-0.31005859375,
1.16015625,
-0.08001708984375,
0.1199951171875,
0.0200042724609375,
-0.219970703125,
0.389892578125,
0.239990234375,
0.05999755859375,
-0.1700439453125,... | 371 |
mp-2630 | SrC2 | data_[Sr2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1296]
_cell_length_b [4.1296]
_cell_length_c [6.8151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrC2]
_chemical_formula_sum '[Sr2 C4]'
_cell_volume [116.2231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
C C1 4 0.0000 0.0000 0.4073 1.0
] | [
[
0.2099609375,
0.040008544921875,
0.01000213623046875,
-0.27001953125,
0.1800537109375,
-0.07000732421875,
0.6201171875,
0.1099853515625,
-0.09002685546875,
-0.029998779296875,
-0.260009765625,
0.260009765625,
0.219970703125,
-0.1300048828125,
-0.25,
... | 309 |
mp-1213089 | CsSb4F13 | data_[Cs2Sb8F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.0617]
_cell_length_b [10.0617]
_cell_length_c [7.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CsSb4F13]
_chemical_formula_sum '[Cs2 Sb8 F26]'
_cell_volume [709.3332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1.0
Sb Sb1 8 0.0029 0.7272 0.0000 1.0
F F2 16 0.1097 0.2076 0.2086 1.0
F F3 8 0.0692 0.6153 0.5000 1.0
F F4 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.1400146484375,
0.31005859375,
0.1300048828125,
-0.35009765625,
0.1099853515625,
0.040008544921875,
-0.04998779296875,
0.199951171875,
-0.3701171875,
-0.1600341796875,
-0.1300048828125,
0.239990234375,
0.3701171875,
-0.25,
-0.280029296875,
-0.300048... | 444 |
mp-11185 | Sm3Sb4Pt7 | data_[Sm6Sb8Pt14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6840]
_cell_length_b [4.3046]
_cell_length_c [10.5565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3Sb4Pt7]
_chemical_formula_sum '[Sm6 Sb8 Pt14]'
_cell_volume [588.9772]
_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 4 0.1717 0.0000 0.6853 1.0
Sm Sm1 2 0.0000 0.5000 0.0000 1.0
Sb Sb2 4 0.1405 0.5000 0.4094 1.0
Sb Sb3 4 0.1714 0.0000 0.0247 1.0
Pt Pt4 4 0.0169 0.0000 0.3273 1.0
Pt Pt5 4 0.1228 0.5000 0.8442 1.0
Pt Pt6 4 0.1692 0.0000 0.2691 1.0
Pt Pt7 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.239990234375,
0.0200042724609375,
-0.09002685546875,
-0.1500244140625,
0.04998779296875,
-0.040008544921875,
0.64990234375,
0,
0.0200042724609375,
0.040008544921875,
-0.340087890625,
0.300048828125,
0.280029296875,
-0.0999755859375,
-0.219970703125,
... | 543 |
mp-1103281 | NClO | data_[N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3390]
_cell_length_b [6.1009]
_cell_length_c [7.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NClO]
_chemical_formula_sum '[N4 Cl4 O4]'
_cell_volume [249.4665]
_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
[
N N0 4 0.2334 0.1575 0.6462 1.0
Cl Cl1 4 0.1828 0.6292 0.9170 1.0
O O2 4 0.2678 0.1772 0.0967 1.0
] | [
[
0.1600341796875,
0.08001708984375,
0.08001708984375,
-0.07000732421875,
0.1500244140625,
-0.1400146484375,
0.489990234375,
-0.09002685546875,
-0.3798828125,
0.0200042724609375,
-0.25,
0.31005859375,
0.1800537109375,
-0.08001708984375,
0.029998779296875,
... | 371 |
mp-752843 | Li2CuF4 | data_[Li4Cu2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.9999]
_cell_length_b [8.1239]
_cell_length_c [3.1265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li4 Cu2 F8]'
_cell_volume [152.3933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
F F2 4 0.0000 0.2365 0.0000 1.0
F F3 4 0.2307 0.0000 0.5000 1.0
] | [
[
0.199951171875,
-0.01000213623046875,
0.07000732421875,
-0.280029296875,
0.1400146484375,
-0.1600341796875,
0.469970703125,
0.219970703125,
-0.22998046875,
-0.1400146484375,
-0.419921875,
0.320068359375,
0.300048828125,
-0.1300048828125,
-0.18994140625,
... | 405 |
mp-1189967 | Pr3Os | data_[Pr12Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5348]
_cell_length_b [9.7617]
_cell_length_c [6.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr3Os]
_chemical_formula_sum '[Pr12 Os4]'
_cell_volume [484.9043]
_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 0.1740 0.0668 0.1736 1.0
Pr Pr1 4 0.0410 0.2500 0.6415 1.0
Os Os2 4 0.1141 0.7500 0.9492 1.0
] | [
[
0.429931640625,
-0.0999755859375,
0.01000213623046875,
-0.1600341796875,
0.01000213623046875,
-0.029998779296875,
0.81982421875,
0,
-0.01000213623046875,
0.09002685546875,
-0.340087890625,
0.320068359375,
0.2900390625,
-0.0999755859375,
-0.1300048828125,... | 343 |
mp-1224000 | InGaCuAgTe4 | data_[In2Ga2Cu2Ag2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3571]
_cell_length_b [6.3571]
_cell_length_c [12.4619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InGaCuAgTe4]
_chemical_formula_sum '[In2 Ga2 Cu2 Ag2 Te8]'
_cell_volume [503.6200]
_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
[
In In0 2 0.0000 0.0000 0.5000 1.0
Ga Ga1 2 0.0000 0.5000 0.2500 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
Ag Ag3 2 0.0000 0.5000 0.7500 1.0
Te Te4 8 0.2242 0.7587 0.1248 1.0
] | [
[
-0.040008544921875,
0.04998779296875,
0.1300048828125,
-0.5,
0.1099853515625,
0.1300048828125,
0.07000732421875,
0.199951171875,
-0.25,
-0.1800537109375,
-0.280029296875,
0.469970703125,
0.22998046875,
-0.04998779296875,
-0.419921875,
0.0700073242187... | 498 |
mp-1183989 | CsPb3 | data_[Cs2Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2754]
_cell_length_b [8.2754]
_cell_length_c [5.7588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsPb3]
_chemical_formula_sum '[Cs2 Pb6]'
_cell_volume [341.5430]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1.0
Pb Pb1 6 0.1295 0.2589 0.2500 1.0
] | [
[
0.0999755859375,
0.219970703125,
0.07000732421875,
-0.3798828125,
0.04998779296875,
0.029998779296875,
-0.0200042724609375,
0.1400146484375,
-0.280029296875,
-0.1099853515625,
-0.1600341796875,
0.330078125,
0.25,
-0.22998046875,
-0.300048828125,
-0.1... | 310 |
mp-20758 | Cr2CoO4 | data_[Cr16Co8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4687]
_cell_length_b [8.4687]
_cell_length_c [8.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cr2CoO4]
_chemical_formula_sum '[Cr16 Co8 O32]'
_cell_volume [607.3719]
_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
[
Cr Cr0 16 0.1250 0.1250 0.1250 1.0
Co Co1 8 0.0000 0.0000 0.5000 1.0
O O2 32 0.1136 0.1136 0.8864 1.0
] | [
[
-0.0999755859375,
0.360107421875,
0.509765625,
-0.320068359375,
-0.09002685546875,
0.029998779296875,
0.1199951171875,
0.1400146484375,
0.1800537109375,
0.040008544921875,
0,
0.2099609375,
0.3798828125,
-0.040008544921875,
-0.199951171875,
-0.3500976... | 379 |
mp-1095666 | TbOs2 | data_[Tb4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3394]
_cell_length_b [5.3394]
_cell_length_c [8.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TbOs2]
_chemical_formula_sum '[Tb4 Os8]'
_cell_volume [218.5609]
_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 4 0.3333 0.6667 0.4346 1.0
Os Os1 6 0.1726 0.8274 0.7500 1.0
Os Os2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.68994140625,
-0.1199951171875,
-0.1500244140625,
-0.2099609375,
0.1300048828125,
-0.01000213623046875,
1.330078125,
0.08001708984375,
0.0999755859375,
0.1300048828125,
-0.5,
0.469970703125,
0.429931640625,
-0.1099853515625,
-0.31005859375,
-0.18994... | 343 |
mp-760513 | La2UO6 | data_[La4U2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9763]
_cell_length_b [5.5979]
_cell_length_c [11.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2UO6]
_chemical_formula_sum '[La4 U2 O12]'
_cell_volume [256.3990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.3364 1.0
U U1 2 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.2328 0.1491 1.0
O O3 4 0.0000 0.2784 0.5000 1.0
] | [
[
0.759765625,
-0.300048828125,
-0.1300048828125,
-0.1500244140625,
0.18994140625,
-0.2900390625,
1.4599609375,
-0.1300048828125,
0.05999755859375,
0.01000213623046875,
-0.360107421875,
0.5498046875,
0.320068359375,
0.029998779296875,
-0.22998046875,
-... | 408 |
mp-1112527 | Cs2NaTlCl6 | data_[Cs8Na4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8803]
_cell_length_b [10.8803]
_cell_length_c [10.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaTlCl6]
_chemical_formula_sum '[Cs8 Na4 Tl4 Cl24]'
_cell_volume [1288.0349]
_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
Na Na1 4 0.0000 0.0000 0.5000 1.0
Tl Tl2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2417 1.0
] | [
[
0.2900390625,
0.340087890625,
0.0999755859375,
-0.4599609375,
0.1500244140625,
0.1300048828125,
0.01000213623046875,
0.27001953125,
-0.429931640625,
-0.1400146484375,
-0.25,
0.409912109375,
0.47998046875,
-0.35009765625,
-0.43994140625,
-0.3200683593... | 443 |
mp-27814 | CS14 | data_[C3S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5954]
_cell_length_b [11.5954]
_cell_length_c [12.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CS14]
_chemical_formula_sum '[C3 S42]'
_cell_volume [1506.9451]
_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
[
C C0 3 0.0000 0.0000 0.5000 1.0
S S1 18 0.0000 0.2898 0.0000 1.0
S S2 18 0.0864 0.5432 0.7534 1.0
S S3 6 0.0000 0.0000 0.3798 1.0
] | [
[
0.83984375,
-0.05999755859375,
0.27001953125,
-0.43994140625,
0.280029296875,
-0.2099609375,
1.23046875,
-0.040008544921875,
-0.429931640625,
-0.2900390625,
-0.300048828125,
0.5400390625,
0.300048828125,
0.07000732421875,
-0.1700439453125,
0.38989257... | 385 |
mp-1185836 | MgAg3 | data_[Mg2Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1079]
_cell_length_b [4.1079]
_cell_length_c [8.5548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgAg3]
_chemical_formula_sum '[Mg2 Ag6]'
_cell_volume [144.3573]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.5000 0.2500 1.0
Ag Ag2 2 0.0000 0.0000 0.5000 1.0
] | [
[
-0.22998046875,
0.04998779296875,
0.199951171875,
-0.330078125,
-0.0200042724609375,
0.01000213623046875,
-0.0200042724609375,
0.1099853515625,
-0.1099853515625,
-0.04998779296875,
-0.219970703125,
0.1700439453125,
0.1400146484375,
-0.07000732421875,
-0.... | 342 |
mp-569352 | NdTl3 | data_[Nd1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8421]
_cell_length_b [4.8421]
_cell_length_c [4.8421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdTl3]
_chemical_formula_sum '[Nd1 Tl3]'
_cell_volume [113.5276]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1.0
Tl Tl1 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.449951171875,
0.05999755859375,
0.01000213623046875,
-0.029998779296875,
-0.08001708984375,
-0.1300048828125,
0.75,
-0.08001708984375,
-0.09002685546875,
0.1099853515625,
-0.219970703125,
0.219970703125,
0.2099609375,
0.01000213623046875,
-0.1500244140... | 309 |
mp-1216803 | U2Cu3NiGe4 | data_[U2Cu3Ni1Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0536]
_cell_length_b [4.0536]
_cell_length_c [10.2677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [U2Cu3NiGe4]
_chemical_formula_sum '[U2 Cu3 Ni1 Ge4]'
_cell_volume [168.7178]
_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
[
U U0 2 0.0000 0.5000 0.2477 1.0
Cu Cu1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 1 0.0000 0.0000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.5000 1.0
Ni Ni4 1 0.5000 0.5000 0.0000 1.0
Ge Ge5 2 0.0000 0.5000 0.6326 1.0
Ge Ge6 2 0.0000 0.5000 0.8745 1.0
] | [
[
0.89013671875,
-0.199951171875,
-0.18994140625,
-0.04998779296875,
-0.18994140625,
-0.0999755859375,
1.3203125,
-0.08001708984375,
0.280029296875,
0.0999755859375,
-0.35009765625,
0.2099609375,
0.280029296875,
-0.040008544921875,
-0.199951171875,
-0.... | 537 |
mp-1217471 | TbPaO4 | data_[Tb1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8162]
_cell_length_b [3.8162]
_cell_length_c [5.4158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbPaO4]
_chemical_formula_sum '[Tb1 Pa1 O4]'
_cell_volume [78.8734]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Pa Pa1 1 0.5000 0.5000 0.5000 1.0
O O2 4 0.0000 0.5000 0.2612 1.0
] | [
[
0.52001953125,
-0.1600341796875,
-0.029998779296875,
-0.040008544921875,
0.0999755859375,
-0.2099609375,
1.2001953125,
-0.1099853515625,
0.1400146484375,
0.1300048828125,
-0.31005859375,
0.31005859375,
0.280029296875,
0,
-0.1400146484375,
-0.18994140... | 371 |
mp-1174492 | Li5Mn3O8 | data_[Li15Mn9O24]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8524]
_cell_length_b [5.8524]
_cell_length_c [14.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5Mn3O8]
_chemical_formula_sum '[Li15 Mn9 O24]'
_cell_volume [426.4553]
_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 9 0.0000 0.5000 0.0000 1.0
Li Li1 3 -0.0000 -0.0000 0.5000 1.0
Li Li2 3 0.0000 0.0000 0.0000 1.0
Mn Mn3 9 0.0000 0.5000 0.5000 1.0
O O4 18 0.0185 0.5093 0.7595 1.0
O O5 6 0.0000 0.0000 0.2456 1.0
] | [
[
0.1800537109375,
-0.040008544921875,
0.05999755859375,
-0.330078125,
0.1500244140625,
-0.239990234375,
0.52978515625,
0.199951171875,
-0.1800537109375,
-0.1500244140625,
-0.449951171875,
0.3798828125,
0.300048828125,
-0.1500244140625,
-0.2099609375,
... | 482 |
mp-1114663 | Rb2ScTlCl6 | data_[Rb8Sc4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1212]
_cell_length_b [11.1212]
_cell_length_c [11.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2ScTlCl6]
_chemical_formula_sum '[Rb8 Sc4 Tl4 Cl24]'
_cell_volume [1375.4680]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2247 1.0
] | [
[
0.07000732421875,
0.360107421875,
0.1300048828125,
-0.330078125,
0.0200042724609375,
0.07000732421875,
-0.31005859375,
0.22998046875,
-0.260009765625,
-0.1300048828125,
-0.1500244140625,
0.2099609375,
0.43994140625,
-0.27001953125,
-0.340087890625,
-... | 443 |
mp-6066 | NaTaGeO5 | data_[Na4Ta4Ge4O20]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0180]
_cell_length_b [8.9912]
_cell_length_c [7.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTaGeO5]
_chemical_formula_sum '[Na4 Ta4 Ge4 O20]'
_cell_volume [428.6737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3241 0.7500 1.0
Ta Ta1 4 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.0000 0.3199 0.2500 1.0
O O3 8 0.0892 0.2082 0.1064 1.0
O O4 8 0.1974 0.4428 0.4050 1.0
O O5 4 0.0000 0.0634 0.7500 1.0
] | [
[
0.04998779296875,
0.04998779296875,
0.01000213623046875,
-0.260009765625,
0.05999755859375,
-0.08001708984375,
0.199951171875,
0.25,
-0.1199951171875,
-0.09002685546875,
-0.3701171875,
0.280029296875,
0.320068359375,
-0.1400146484375,
-0.27001953125,
... | 503 |
mp-1295063 | MnZnPO5 | data_[Mn4Zn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3878]
_cell_length_b [8.2966]
_cell_length_c [6.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnZnPO5]
_chemical_formula_sum '[Mn4 Zn4 P4 O20]'
_cell_volume [380.0641]
_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 0.5000 0.0000 1.0
Zn Zn1 4 0.0000 0.1875 0.7500 1.0
P P2 4 0.0000 0.1369 0.2500 1.0
O O3 8 0.0199 0.2436 0.0789 1.0
O O4 8 0.1804 0.0171 0.3548 1.0
O O5 4 0.0000 0.4129 0.7500 1.0
] | [
[
-0.05999755859375,
0.429931640625,
0.580078125,
-0.08001708984375,
0.0200042724609375,
0.1500244140625,
0.1199951171875,
0.1600341796875,
-0.09002685546875,
0,
-0.05999755859375,
0.27001953125,
0.43994140625,
-0.05999755859375,
-0.1700439453125,
-0.2... | 503 |
mp-1232216 | PmSe2 | data_[Pm2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1442]
_cell_length_b [4.1442]
_cell_length_c [8.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PmSe2]
_chemical_formula_sum '[Pm2 Se4]'
_cell_volume [146.8290]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 2 0.0000 0.5000 0.7257 1.0
Se Se1 2 0.0000 0.0000 0.0000 1.0
Se Se2 2 0.0000 0.5000 0.3679 1.0
] | [
[
0.300048828125,
-0.08001708984375,
-0.07000732421875,
-0.1099853515625,
0.1500244140625,
-0.0999755859375,
0.60986328125,
0.029998779296875,
0.05999755859375,
0.07000732421875,
-0.2900390625,
0.280029296875,
0.330078125,
-0.029998779296875,
-0.1300048828... | 342 |
mp-862711 | Sc2CdIn | data_[Sc8Cd4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1120]
_cell_length_b [7.1120]
_cell_length_c [7.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc2CdIn]
_chemical_formula_sum '[Sc8 Cd4 In4]'
_cell_volume [359.7306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2500 0.2500 0.2500 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
In In2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.489990234375,
0.0999755859375,
0.05999755859375,
-0.1099853515625,
-0.1099853515625,
-0.040008544921875,
0.89990234375,
-0.01000213623046875,
0.0200042724609375,
0.1600341796875,
-0.22998046875,
0.2099609375,
0.3701171875,
-0.1199951171875,
-0.18994140... | 372 |
mp-1104548 | Ta7Co6 | data_[Ta21Co18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9522]
_cell_length_b [4.9522]
_cell_length_c [26.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ta7Co6]
_chemical_formula_sum '[Ta21 Co18]'
_cell_volume [555.9107]
_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
[
Ta Ta0 6 0.0000 0.0000 0.1668 1.0
Ta Ta1 6 0.0000 0.0000 0.3457 1.0
Ta Ta2 6 0.0000 0.0000 0.4509 1.0
Ta Ta3 3 0.0000 0.0000 0.0000 1.0
Co Co4 18 0.0078 0.5039 0.4109 1.0
] | [
[
1.3896484375,
-0.56005859375,
-0.1600341796875,
-0.1700439453125,
-0.01000213623046875,
0,
2.41015625,
-0.08001708984375,
0.429931640625,
0.1800537109375,
-0.52978515625,
0.56005859375,
0.360107421875,
0.04998779296875,
-0.27001953125,
-0.14001464843... | 416 |
mp-1186469 | PrPbAu2 | data_[Pr4Pb4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3158]
_cell_length_b [7.3158]
_cell_length_c [7.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrPbAu2]
_chemical_formula_sum '[Pr4 Pb4 Au8]'
_cell_volume [391.5548]
_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 4 0.0000 0.0000 0.0000 1.0
Pb Pb1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.5,
-0.029998779296875,
0,
-0.05999755859375,
-0.0200042724609375,
-0.05999755859375,
0.77001953125,
-0.09002685546875,
-0.08001708984375,
0.1800537109375,
-0.2099609375,
0.25,
0.1700439453125,
-0.0200042724609375,
-0.1199951171875,
-0.1800537109375... | 372 |
mp-1223498 | KLaTa2O7 | data_[K2La2Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9095]
_cell_length_b [3.9218]
_cell_length_c [22.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KLaTa2O7]
_chemical_formula_sum '[K2 La2 Ta4 O14]'
_cell_volume [342.4394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2349 1.0
La La1 2 0.0000 0.0000 0.9989 1.0
Ta Ta2 2 0.5000 0.0000 0.3964 1.0
Ta Ta3 2 0.5000 0.0000 0.6025 1.0
O O4 2 0.0000 0.0000 0.4168 1.0
O O5 2 0.0000 0.0000 0.5839 1.0
O O6 2 0.5000 0.0000 0.0848 1.0
O O7 2 0.5000 0.0000 0.3163 1.0
O O8 2 0.5000 0.0000 0.5005 1.0
O O9 2 0.5000 0.0000 0.6836 1.0
O O10 2 0.5000 0.0000 0.9163 1.0
] | [
[
0.08001708984375,
0.2099609375,
0.07000732421875,
-0.260009765625,
0.08001708984375,
-0.040008544921875,
0.01000213623046875,
0.1800537109375,
-0.18994140625,
-0.1099853515625,
-0.219970703125,
0.22998046875,
0.39990234375,
-0.219970703125,
-0.3000488281... | 670 |
mp-1219044 | SmMg3Ni8 | data_[Sm3Mg9Ni24]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.9125]
_cell_length_b [4.9125]
_cell_length_c [23.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmMg3Ni8]
_chemical_formula_sum '[Sm3 Mg9 Ni24]'
_cell_volume [501.3361]
_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
[
Sm Sm0 3 0.0000 0.0000 0.0003 1.0
Mg Mg1 3 0.0000 0.0000 0.1292 1.0
Mg Mg2 3 0.0000 0.0000 0.4994 1.0
Mg Mg3 3 0.0000 0.0000 0.6197 1.0
Ni Ni4 9 0.0012 0.5006 0.0650 1.0
Ni Ni5 9 0.1688 0.3376 0.8939 1.0
Ni Ni6 3 0.0000 0.0000 0.3120 1.0
Ni Ni7 3 0.0000 0.0000 0.8127 1.0
] | [
[
0.1500244140625,
-0.04998779296875,
-0.1199951171875,
-0.1800537109375,
0.040008544921875,
0,
0.580078125,
0.05999755859375,
0.0999755859375,
0.029998779296875,
-0.3701171875,
0.2900390625,
0.300048828125,
-0.1300048828125,
-0.2099609375,
-0.22998046... | 542 |
mp-1188713 | BaMg(CO3)2 | data_[Ba4Mg4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8014]
_cell_length_b [5.0645]
_cell_length_c [11.7884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaMg(CO3)2]
_chemical_formula_sum '[Ba4 Mg4 C8 O24]'
_cell_volume [509.8850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2271 0.2500 1.0
Mg Mg1 4 0.2500 0.2500 0.0000 1.0
C C2 8 0.1145 0.2762 0.6083 1.0
O O3 8 0.0313 0.2841 0.8860 1.0
O O4 8 0.1817 0.0541 0.5979 1.0
O O5 8 0.1955 0.4948 0.6231 1.0
] | [
[
0.3701171875,
-0.0200042724609375,
-0.04998779296875,
-0.27001953125,
0.1500244140625,
-0.01000213623046875,
0.489990234375,
0.0999755859375,
-0.1500244140625,
0,
-0.22998046875,
0.31005859375,
0.219970703125,
-0.09002685546875,
-0.22998046875,
-0.19... | 507 |
mp-11713 | SiC | data_[Si15C15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0948]
_cell_length_b [3.0948]
_cell_length_c [37.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si15 C15]'
_cell_volume [314.8868]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.0000 0.0833 1.0
Si Si1 3 0.0000 0.0000 0.3500 1.0
Si Si2 3 0.0000 0.0000 0.5500 1.0
Si Si3 3 0.0000 0.0000 0.8166 1.0
Si Si4 3 0.0000 0.0000 0.9500 1.0
C C5 3 0.0000 0.0000 0.1334 1.0
C C6 3 0.0000 0.0000 0.4001 1.0
C C7 3 0.0000 0.0000 0.6001 1.0
C C8 3 0.0000 0.0000 0.8666 1.0
C C9 3 0.0000 0.0000 1.0000 1.0
] | [
[
0.029998779296875,
-0.1800537109375,
0.2099609375,
-0.39990234375,
-0.0200042724609375,
-0.27001953125,
1.0400390625,
0.040008544921875,
0.18994140625,
-0.2099609375,
-0.3701171875,
0.39990234375,
0.239990234375,
0.1199951171875,
-0.04998779296875,
0... | 579 |
mp-1225724 | Dy(CuS)3 | data_[Dy6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6775]
_cell_length_b [6.6775]
_cell_length_c [19.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Dy(CuS)3]
_chemical_formula_sum '[Dy6 Cu18 S18]'
_cell_volume [735.7738]
_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
[
Dy Dy0 6 0.0000 0.0000 0.1665 1.0
Cu Cu1 18 0.0003 0.6620 0.6228 1.0
S S2 18 0.0000 0.6659 0.0829 1.0
] | [
[
0.1500244140625,
0.01000213623046875,
-0.1099853515625,
-0.07000732421875,
0.04998779296875,
-0.09002685546875,
0.469970703125,
0.0200042724609375,
0.029998779296875,
0.09002685546875,
-0.260009765625,
0.18994140625,
0.1700439453125,
-0.029998779296875,
... | 382 |
mp-1716 | Rh2O3 | data_[Rh8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.3758]
_cell_length_b [5.2600]
_cell_length_c [5.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh8 O12]'
_cell_volume [211.5611]
_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
[
Rh Rh0 8 0.1073 0.2503 0.5301 1.0
O O1 8 0.1511 0.3928 0.8880 1.0
O O2 4 0.0000 0.0501 0.2500 1.0
] | [
[
0.360107421875,
-0.320068359375,
-0.360107421875,
-0.25,
0.07000732421875,
-0.1099853515625,
1.150390625,
0,
0.22998046875,
0.07000732421875,
-0.56005859375,
0.39990234375,
0.1300048828125,
-0.0200042724609375,
-0.1800537109375,
-0.07000732421875,
... | 344 |
mp-1095057 | VCo3 | data_[V2Co6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9917]
_cell_length_b [4.9917]
_cell_length_c [4.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VCo3]
_chemical_formula_sum '[V2 Co6]'
_cell_volume [86.5174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3333 0.6667 0.2500 1.0
Co Co1 6 0.1632 0.3264 0.7500 1.0
] | [
[
0.7099609375,
-0.1700439453125,
-0.1099853515625,
-0.31005859375,
0.07000732421875,
-0.029998779296875,
1.1396484375,
0.05999755859375,
0.22998046875,
-0.01000213623046875,
-0.280029296875,
0.389892578125,
0.22998046875,
-0.1700439453125,
-0.389892578125... | 309 |
mp-643273 | NaH2Pd3 | data_[Na2H4Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7139]
_cell_length_b [8.6815]
_cell_length_c [2.8502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NaH2Pd3]
_chemical_formula_sum '[Na2 H4 Pd6]'
_cell_volume [141.3846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1.0
H H1 4 0.0000 0.2142 0.0000 1.0
Pd Pd2 4 0.2500 0.2500 0.5000 1.0
Pd Pd3 2 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1099853515625,
0.0999755859375,
0.01000213623046875,
-0.300048828125,
0.040008544921875,
-0.08001708984375,
-0.029998779296875,
0.330078125,
-0.1199951171875,
-0.040008544921875,
-0.360107421875,
0.300048828125,
0.330078125,
-0.1600341796875,
-0.28002... | 405 |
mp-1217539 | TbGd(PO4)2 | data_[Tb2Gd2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.0190]
_cell_length_b [7.0190]
_cell_length_c [6.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [TbGd(PO4)2]
_chemical_formula_sum '[Tb2 Gd2 P4 O16]'
_cell_volume [301.3763]
_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 2 0.0000 0.5000 0.7500 1.0
Gd Gd1 2 0.0000 0.0000 0.0000 1.0
P P2 2 0.0000 0.0000 0.5000 1.0
P P3 2 0.0000 0.5000 0.2500 1.0
O O4 8 0.0000 0.1744 0.6573 1.0
O O5 8 0.0000 0.3271 0.0911 1.0
] | [
[
0.60986328125,
-0.1600341796875,
0.01000213623046875,
-0.01000213623046875,
0.1300048828125,
-0.1600341796875,
1.16015625,
-0.0999755859375,
0.07000732421875,
0.1300048828125,
-0.27001953125,
0.27001953125,
0.280029296875,
0,
-0.1300048828125,
-0.209... | 506 |
mp-1520523 | BaSrTbSbO6 | data_[Ba2Sr2Tb2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9765]
_cell_length_b [5.9764]
_cell_length_c [8.4436]
_cell_angle_alpha [90.1989]
_cell_angle_beta [90.2249]
_cell_angle_gamma [90.2039]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSrTbSbO6]
_chemical_formula_sum '[Ba2 Sr2 Tb2 Sb2 O12]'
_cell_volume [301.5824]
_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 0.0152 0.0036 0.2498 1.0
Sr Sr1 2 0.4747 0.5029 0.7486 1.0
Tb Tb2 1 0.0000 0.5000 0.0000 1.0
Tb Tb3 1 0.5000 0.0000 0.5000 1.0
Sb Sb4 1 0.0000 0.5000 0.5000 1.0
Sb Sb5 1 0.5000 0.0000 0.0000 1.0
O O6 2 0.0228 0.4528 0.7356 1.0
O O7 2 0.2140 0.7582 0.5240 1.0
O O8 2 0.2415 0.7870 0.9716 1.0
O O9 2 0.2658 0.2952 0.4682 1.0
O O10 2 0.2923 0.2625 0.0344 1.0
O O11 2 0.4998 0.9342 0.2350 1.0
] | [
[
0.2099609375,
0.040008544921875,
-0.029998779296875,
-0.25,
0.1199951171875,
-0.04998779296875,
0.389892578125,
0.1199951171875,
-0.1400146484375,
0.029998779296875,
-0.1700439453125,
0.260009765625,
0.219970703125,
-0.09002685546875,
-0.199951171875,
... | 731 |
mp-865220 | Dy2CuRu | data_[Dy8Cu4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8687]
_cell_length_b [6.8687]
_cell_length_c [6.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Dy2CuRu]
_chemical_formula_sum '[Dy8 Cu4 Ru4]'
_cell_volume [324.0558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2500 0.2500 0.2500 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.1700439453125,
-0.07000732421875,
-0.07000732421875,
-0.0999755859375,
0.01000213623046875,
-0.04998779296875,
0.56982421875,
0.04998779296875,
0.08001708984375,
0.08001708984375,
-0.330078125,
0.2099609375,
0.239990234375,
-0.08001708984375,
-0.170043... | 372 |
mp-13025 | YbZnPd | data_[Yb4Zn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9884]
_cell_length_b [4.3731]
_cell_length_c [7.7778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YbZnPd]
_chemical_formula_sum '[Yb4 Zn4 Pd4]'
_cell_volume [237.6968]
_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 0.0163 0.2500 0.6927 1.0
Zn Zn1 4 0.1619 0.2500 0.0738 1.0
Pd Pd2 4 0.2182 0.7500 0.8926 1.0
] | [
[
0.09002685546875,
0.029998779296875,
0.029998779296875,
-0.1300048828125,
-0.01000213623046875,
-0.0200042724609375,
0.47998046875,
-0.0200042724609375,
-0.0200042724609375,
0.01000213623046875,
-0.27001953125,
0.18994140625,
0.1800537109375,
-0.070007324218... | 370 |
mp-571275 | Cs2UHg2Se5 | data_[Cs4U2Hg4Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.4506]
_cell_length_b [4.3768]
_cell_length_c [16.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Cs2UHg2Se5]
_chemical_formula_sum '[Cs4 U2 Hg4 Se10]'
_cell_volume [703.8953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2306 0.3135 0.4458 1.0
U U1 2 0.5000 0.2054 0.2500 1.0
Hg Hg2 4 0.1701 0.3726 0.7028 1.0
Se Se3 4 0.2179 0.1808 0.1177 1.0
Se Se4 4 0.4462 0.2956 0.8434 1.0
Se Se5 2 0.0000 0.0800 0.7500 1.0
] | [
[
0.1400146484375,
0.300048828125,
0.1300048828125,
-0.360107421875,
0.04998779296875,
0.05999755859375,
-0.1099853515625,
0.18994140625,
-0.2900390625,
-0.1700439453125,
-0.1700439453125,
0.280029296875,
0.389892578125,
-0.2900390625,
-0.330078125,
-0... | 507 |
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