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-850332 | V4(OF3)3 | data_[V8O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4187]
_cell_length_b [5.2518]
_cell_length_c [9.0754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4(OF3)3]
_chemical_formula_sum '[V8 O6 F18]'
_cell_volume [426.4266]
_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 4 0.1141 0.6360 0.3795 1.0
V V1 4 0.1190 0.0973 0.8703 1.0
O O2 4 0.0083 0.8480 0.7921 1.0
O O3 2 0.0000 0.7053 0.5000 1.0
F F4 4 0.0035 0.3306 0.7059 1.0
F F5 4 0.2411 0.5382 0.2493 1.0
F F6 4 0.2465 0.4148 0.9516 1.0
F F7 4 0.2494 0.9227 0.4536 1.0
F F8 2 0.0000 0.2195 0.0000 1.0
] | [
[
0.60009765625,
-0.08001708984375,
0.300048828125,
-0.419921875,
-0.04998779296875,
-0.0999755859375,
0.830078125,
-0.0999755859375,
0.320068359375,
-0.1600341796875,
-0.04998779296875,
0.43994140625,
0.18994140625,
0,
-0.2900390625,
-0.35009765625,
... | 575 |
mp-1209288 | PrTeAs | data_[Pr4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8041]
_cell_length_b [4.1684]
_cell_length_c [10.3246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrTeAs]
_chemical_formula_sum '[Pr4 Te4 As4]'
_cell_volume [335.8648]
_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 0.2256 0.2500 0.3426 1.0
Te Te1 4 0.0910 0.2500 0.6490 1.0
As As2 4 0.0919 0.2500 0.0387 1.0
] | [
[
0.60009765625,
-0.09002685546875,
-0.09002685546875,
-0.1199951171875,
0.08001708984375,
-0.05999755859375,
0.89013671875,
-0.09002685546875,
0,
0.1400146484375,
-0.27001953125,
0.340087890625,
0.219970703125,
-0.05999755859375,
-0.1700439453125,
-0.... | 371 |
mp-977418 | LiMgAu2 | data_[Li4Mg4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4653]
_cell_length_b [6.4653]
_cell_length_c [6.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiMgAu2]
_chemical_formula_sum '[Li4 Mg4 Au8]'
_cell_volume [270.2562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.04998779296875,
0.05999755859375,
0.1400146484375,
-0.330078125,
-0.01000213623046875,
-0.1500244140625,
0.2900390625,
0.2099609375,
-0.2099609375,
-0.07000732421875,
-0.330078125,
0.35009765625,
0.18994140625,
-0.1199951171875,
-0.219970703125,
0,... | 372 |
mp-1009083 | MgSnP2 | data_[Mg4Sn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9222]
_cell_length_b [5.9222]
_cell_length_c [11.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgSnP2]
_chemical_formula_sum '[Mg4 Sn4 P8]'
_cell_volume [408.5892]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1.0
Sn Sn1 4 0.0000 0.0000 0.0000 1.0
P P2 8 0.2475 0.7500 0.1250 1.0
] | [
[
-0.1099853515625,
0.1800537109375,
0.199951171875,
-0.330078125,
0.1800537109375,
0.05999755859375,
-0.04998779296875,
0.18994140625,
-0.3798828125,
-0.029998779296875,
-0.22998046875,
0.340087890625,
0.1700439453125,
-0.1199951171875,
-0.300048828125,
... | 373 |
mp-561664 | TeF4 | data_[Te4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5755]
_cell_length_b [6.2221]
_cell_length_c [9.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TeF4]
_chemical_formula_sum '[Te4 F16]'
_cell_volume [341.1501]
_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
[
Te Te0 4 0.1543 0.9957 0.6247 1.0
F F1 4 0.0623 0.2861 0.7500 1.0
F F2 4 0.0852 0.8433 0.0439 1.0
F F3 4 0.1406 0.0355 0.2753 1.0
F F4 4 0.2007 0.2623 0.0542 1.0
] | [
[
-0.60986328125,
0.360107421875,
0.0200042724609375,
0.0200042724609375,
0.330078125,
0.07000732421875,
-0.0999755859375,
0.040008544921875,
-0.7001953125,
0.199951171875,
-0.22998046875,
0.1300048828125,
0.280029296875,
-0.1300048828125,
0.02999877929687... | 409 |
mp-674459 | NaErF4 | data_[Na4Er4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.4546]
_cell_length_b [5.4546]
_cell_length_c [10.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaErF4]
_chemical_formula_sum '[Na4 Er4 F16]'
_cell_volume [317.8338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Er Er1 4 0.0000 0.0000 0.5000 1.0
F F2 16 0.2282 0.2500 0.6250 1.0
] | [
[
0.04998779296875,
0.09002685546875,
0.0200042724609375,
-0.27001953125,
0.08001708984375,
-0.04998779296875,
0.2099609375,
0.25,
-0.1500244140625,
-0.05999755859375,
-0.419921875,
0.300048828125,
0.360107421875,
-0.1500244140625,
-0.300048828125,
-0.... | 376 |
mp-1001606 | LuFeC2 | data_[Lu2Fe2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4714]
_cell_length_b [4.5319]
_cell_length_c [5.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LuFeC2]
_chemical_formula_sum '[Lu2 Fe2 C4]'
_cell_volume [92.7970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.0000 0.0046 1.0
Fe Fe1 2 0.5000 0.0000 0.6130 1.0
C C2 4 0.5000 0.1551 0.2987 1.0
] | [
[
0.52978515625,
-0.239990234375,
-0.1600341796875,
-0.22998046875,
-0.07000732421875,
-0.05999755859375,
1.2197265625,
-0.01000213623046875,
0.340087890625,
0.0999755859375,
-0.360107421875,
0.360107421875,
0.25,
-0.0200042724609375,
-0.18994140625,
-... | 370 |
mp-2809 | Sb2S3 | data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1339]
_cell_length_b [3.8703]
_cell_length_c [11.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2S3]
_chemical_formula_sum '[Sb8 S12]'
_cell_volume [527.4243]
_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
[
Sb Sb0 4 0.0340 0.7500 0.8282 1.0
Sb Sb1 4 0.1409 0.2500 0.5334 1.0
S S2 4 0.0453 0.7500 0.3751 1.0
S S3 4 0.1241 0.2500 0.9428 1.0
S S4 4 0.1992 0.7500 0.6879 1.0
] | [
[
-0.280029296875,
0.1300048828125,
0.01000213623046875,
-0.08001708984375,
0.04998779296875,
0.05999755859375,
0.08001708984375,
0.04998779296875,
-0.340087890625,
0.04998779296875,
-0.219970703125,
0.1400146484375,
0.25,
-0.0999755859375,
-0.029998779296... | 412 |
mp-976047 | Li3Hg | data_[Li6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1526]
_cell_length_b [4.1526]
_cell_length_c [8.2405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3Hg]
_chemical_formula_sum '[Li6 Hg2]'
_cell_volume [142.1018]
_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 0.0000 0.5000 0.2500 1.0
Li Li1 2 0.0000 0.0000 0.5000 1.0
Hg Hg2 2 0.0000 0.0000 0.0000 1.0
] | [
[
-0.05999755859375,
0.040008544921875,
0.1600341796875,
-0.39990234375,
-0.040008544921875,
-0.01000213623046875,
0.05999755859375,
0.199951171875,
-0.1800537109375,
-0.01000213623046875,
-0.260009765625,
0.35009765625,
0.18994140625,
-0.1500244140625,
-0... | 342 |
mp-1225367 | Eu2CuSi3 | data_[Eu2Cu1Si3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0770]
_cell_length_b [4.0770]
_cell_length_c [8.7789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Eu2CuSi3]
_chemical_formula_sum '[Eu2 Cu1 Si3]'
_cell_volume [126.3736]
_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
[
Eu Eu0 2 0.0000 0.0000 0.2423 1.0
Si Si1 1 0.3333 0.6667 0.0000 1.0
Si Si2 1 0.3333 0.6667 0.5000 1.0
Cu Cu3 1 0.6667 0.3333 0.0000 1.0
Si Si4 1 0.6667 0.3333 0.5000 1.0
] | [
[
0.22998046875,
0.1600341796875,
0,
-0.1400146484375,
-0.01000213623046875,
0.04998779296875,
0.509765625,
0.01000213623046875,
-0.08001708984375,
0.07000732421875,
-0.1800537109375,
0.18994140625,
0.27001953125,
-0.1600341796875,
-0.27001953125,
-0.2... | 440 |
mp-11703 | KSbS2 | data_[K4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8686]
_cell_length_b [9.4669]
_cell_length_c [6.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSbS2]
_chemical_formula_sum '[K4 Sb4 S8]'
_cell_volume [498.6724]
_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 0.1422 0.7500 1.0
Sb Sb1 4 0.0000 0.4149 0.2500 1.0
S S2 8 0.2036 0.4231 0.7201 1.0
] | [
[
0.040008544921875,
0.25,
0.07000732421875,
-0.330078125,
0.09002685546875,
-0.04998779296875,
-0.1199951171875,
0.18994140625,
-0.25,
-0.1199951171875,
-0.18994140625,
0.27001953125,
0.419921875,
-0.260009765625,
-0.35009765625,
-0.22998046875,
0... | 372 |
mp-1025357 | Lu2Fe2Si2C | data_[Lu4Fe4Si4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4059]
_cell_length_b [3.8809]
_cell_length_c [6.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2Fe2Si2C]
_chemical_formula_sum '[Lu4 Fe4 Si4 C2]'
_cell_volume [206.5369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0591 0.5000 0.8264 1.0
Fe Fe1 4 0.2032 0.0000 0.3070 1.0
Si Si2 4 0.1572 0.0000 0.6064 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.669921875,
-0.1700439453125,
-0.1300048828125,
-0.18994140625,
-0.07000732421875,
-0.01000213623046875,
1.26953125,
-0.040008544921875,
0.280029296875,
0.0999755859375,
-0.35009765625,
0.3798828125,
0.25,
-0.04998779296875,
-0.25,
-0.1800537109375,... | 438 |
mp-1188408 | Zr5Sn3B | data_[Zr10Sn6B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.5782]
_cell_length_b [8.5782]
_cell_length_c [5.8373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr5Sn3B]
_chemical_formula_sum '[Zr10 Sn6 B2]'
_cell_volume [371.9930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 6 0.0000 0.2299 0.7500 1.0
Zr Zr1 4 0.3333 0.6667 0.5000 1.0
Sn Sn2 6 0.0000 0.3979 0.2500 1.0
B B3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.990234375,
-0.219970703125,
-0.1500244140625,
-0.1800537109375,
-0.1500244140625,
-0.0200042724609375,
1.66015625,
-0.040008544921875,
0.3701171875,
0.1500244140625,
-0.35009765625,
0.39990234375,
0.280029296875,
0,
-0.340087890625,
-0.160034179687... | 409 |
mp-21508 | Y2Pd2Pb | data_[Y4Pd4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.9522]
_cell_length_b [7.9522]
_cell_length_c [3.6402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y2Pd2Pb]
_chemical_formula_sum '[Y4 Pd4 Pb2]'
_cell_volume [230.1945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1717 0.3283 0.5000 1.0
Pd Pd1 4 0.1251 0.6251 0.0000 1.0
Pb Pb2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.5498046875,
-0.07000732421875,
-0.04998779296875,
-0.04998779296875,
0.01000213623046875,
-0.2099609375,
1.0400390625,
-0.0200042724609375,
0.1099853515625,
0.1400146484375,
-0.27001953125,
0.27001953125,
0.219970703125,
-0.04998779296875,
-0.130004882... | 373 |
mp-973339 | Lu3Th | data_[Lu6Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9892]
_cell_length_b [4.9892]
_cell_length_c [9.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Lu3Th]
_chemical_formula_sum '[Lu6 Th2]'
_cell_volume [243.2066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.5000 0.2500 1.0
Lu Lu1 2 0.0000 0.0000 0.5000 1.0
Th Th2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.47998046875,
-0.05999755859375,
-0.040008544921875,
-0.07000732421875,
-0.18994140625,
-0.01000213623046875,
1.099609375,
-0.05999755859375,
0.18994140625,
0.1500244140625,
-0.3798828125,
0.31005859375,
0.35009765625,
-0.1199951171875,
-0.199951171875,... | 342 |
mp-1216034 | ZnIn2Cu2S5 | data_[Zn2In4Cu4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.4538]
_cell_length_b [3.9405]
_cell_length_c [5.5372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnIn2Cu2S5]
_chemical_formula_sum '[Zn2 In4 Cu4 S10]'
_cell_volume [429.7254]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.4045 0.0000 0.4052 1.0
In In1 2 0.0964 0.5000 0.5983 1.0
In In2 2 0.3010 0.5000 0.8094 1.0
Cu Cu3 2 0.1990 0.0000 0.1969 1.0
Cu Cu4 2 0.4995 0.5000 0.9923 1.0
S S5 2 0.0994 0.0000 0.3200 1.0
S S6 2 0.1993 0.5000 0.9749 1.0
S S7 2 0.2990 0.0000 0.5232 1.0
S S8 2 0.4065 0.5000 0.1637 1.0
S S9 2 0.4953 0.0000 0.7662 1.0
] | [
[
-0.39990234375,
0.219970703125,
0.1700439453125,
-0.35009765625,
0.09002685546875,
0.09002685546875,
-0.1600341796875,
0.219970703125,
-0.330078125,
0.029998779296875,
-0.1600341796875,
0.22998046875,
0.07000732421875,
-0.1400146484375,
-0.1800537109375,... | 637 |
mp-27927 | NbAlO4 | data_[Nb4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3037]
_cell_length_b [3.8117]
_cell_length_c [6.5693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbAlO4]
_chemical_formula_sum '[Nb4 Al4 O16]'
_cell_volume [293.3109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1046 0.0000 0.2378 1.0
Al Al1 4 0.2022 0.0000 0.8244 1.0
O O2 4 0.0572 0.0000 0.8610 1.0
O O3 4 0.1407 0.0000 0.5279 1.0
O O4 4 0.1437 0.5000 0.2041 1.0
O O5 4 0.2370 0.5000 0.8592 1.0
] | [
[
1.009765625,
-0.3701171875,
0.09002685546875,
-0.0999755859375,
0.239990234375,
-0.1700439453125,
1.8095703125,
0.08001708984375,
0.1300048828125,
0.08001708984375,
-0.280029296875,
0.31005859375,
0.1600341796875,
0.1199951171875,
0.01000213623046875,
... | 474 |
mp-1208220 | Ti5Sn3Au | data_[Ti10Sn6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3199]
_cell_length_b [8.3199]
_cell_length_c [5.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ti5Sn3Au]
_chemical_formula_sum '[Ti10 Sn6 Au2]'
_cell_volume [339.0827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.2818 0.7500 1.0
Ti Ti1 4 0.3333 0.6667 0.5000 1.0
Sn Sn2 6 0.0000 0.3820 0.2500 1.0
Au Au3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.7099609375,
0.0200042724609375,
-0.08001708984375,
-0.18994140625,
-0.1600341796875,
0.0999755859375,
0.97998046875,
0,
0.1199951171875,
0.1099853515625,
-0.22998046875,
0.280029296875,
0.2900390625,
-0.0999755859375,
-0.35009765625,
-0.18994140625... | 409 |
mp-12742 | MgPd3 | data_[Mg4Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9773]
_cell_length_b [3.9773]
_cell_length_c [15.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgPd3]
_chemical_formula_sum '[Mg4 Pd12]'
_cell_volume [251.4809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.1237 1.0
Pd Pd1 4 0.0000 0.0000 0.3744 1.0
Pd Pd2 4 0.0000 0.5000 0.0000 1.0
Pd Pd3 4 0.0000 0.5000 0.2500 1.0
] | [
[
-0.029998779296875,
0.08001708984375,
0.1400146484375,
-0.3701171875,
0.1199951171875,
-0.09002685546875,
0.3701171875,
0.1400146484375,
-0.1600341796875,
-0.04998779296875,
-0.39990234375,
0.389892578125,
0.27001953125,
-0.1600341796875,
-0.3701171875,
... | 378 |
mp-20745 | Pb | data_[Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5484]
_cell_length_b [3.5484]
_cell_length_c [5.8413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Pb]
_chemical_formula_sum '[Pb2]'
_cell_volume [63.6943]
_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
[
Pb Pb0 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.05999755859375,
-0.01000213623046875,
0.01000213623046875,
-0.1800537109375,
-0.07000732421875,
0.09002685546875,
0.340087890625,
0.029998779296875,
-0.1099853515625,
0.0200042724609375,
-0.199951171875,
0.1800537109375,
0.1500244140625,
-0.08001708984375,... | 245 |
mp-1206668 | DyNiAs | data_[Dy1Ni1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0613]
_cell_length_b [4.0613]
_cell_length_c [3.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [DyNiAs]
_chemical_formula_sum '[Dy1 Ni1 As1]'
_cell_volume [55.3849]
_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 0.6667 0.3333 0.5000 1.0
Ni Ni1 1 0.3333 0.6667 0.0000 1.0
As As2 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.260009765625,
0.029998779296875,
-0.08001708984375,
-0.09002685546875,
0,
-0.1099853515625,
0.64013671875,
0,
0.05999755859375,
0.07000732421875,
-0.320068359375,
0.260009765625,
0.1800537109375,
-0.040008544921875,
-0.219970703125,
-0.109985351562... | 371 |
mp-1221847 | Mn5Fe5C4 | data_[Mn5Fe5C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4822]
_cell_length_b [4.9995]
_cell_length_c [6.2357]
_cell_angle_alpha [97.1123]
_cell_angle_beta [111.0112]
_cell_angle_gamma [90.1043]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5Fe5C4]
_chemical_formula_sum '[Mn5 Fe5 C4]'
_cell_volume [129.2766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.3723 0.6914 0.5683 1.0
Mn Mn1 1 0.4330 0.2513 0.0011 1.0
Mn Mn2 1 0.5677 0.7511 0.0012 1.0
Mn Mn3 1 0.6331 0.3092 0.4310 1.0
Mn Mn4 1 0.8036 0.8068 0.4323 1.0
Fe Fe5 1 0.0125 0.4198 0.1998 1.0
Fe Fe6 1 0.1827 0.9193 0.1977 1.0
Fe Fe7 1 0.2019 0.1914 0.5712 1.0
Fe Fe8 1 0.8140 0.0811 0.7981 1.0
Fe Fe9 1 0.9841 0.5802 0.8003 1.0
C C10 1 0.2021 0.9222 0.7760 1.0
C C11 1 0.4251 0.5766 0.2234 1.0
C C12 1 0.5731 0.4226 0.7773 1.0
C C13 1 0.7947 0.0771 0.2223 1.0
] | [
[
-0.1800537109375,
0.09002685546875,
0.08001708984375,
-0.340087890625,
0.029998779296875,
0.1600341796875,
0.409912109375,
0.260009765625,
-0.040008544921875,
0.1099853515625,
-0.3798828125,
0.340087890625,
0.31005859375,
-0.0999755859375,
-0.39990234375... | 740 |
mp-28295 | CsIO3 | data_[Cs2I2O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7393]
_cell_length_b [4.7690]
_cell_length_c [6.8252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsIO3]
_chemical_formula_sum '[Cs2 I2 O6]'
_cell_volume [219.3561]
_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 0.9953 0.5106 1.0
I I1 2 0.0000 0.4759 0.9936 1.0
O O2 4 0.2101 0.5126 0.8250 1.0
O O3 2 0.0000 0.0955 0.0328 1.0
] | [
[
0.1800537109375,
0.2900390625,
0.09002685546875,
-0.3798828125,
0.1199951171875,
0.029998779296875,
0.029998779296875,
0.219970703125,
-0.35009765625,
-0.1500244140625,
-0.1400146484375,
0.280029296875,
0.3798828125,
-0.260009765625,
-0.320068359375,
... | 404 |
mp-16137 | K4CaU3O12 | data_[K8Ca2U6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6760]
_cell_length_b [8.6760]
_cell_length_c [8.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4CaU3O12]
_chemical_formula_sum '[K8 Ca2 U6 O24]'
_cell_volume [653.0589]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
U U2 6 0.0000 0.0000 0.5000 1.0
O O3 12 0.0000 0.0000 0.2734 1.0
O O4 12 0.0000 0.2500 0.5000 1.0
] | [
[
0.04998779296875,
0.1800537109375,
0.029998779296875,
-0.320068359375,
0.05999755859375,
-0.07000732421875,
0.1400146484375,
0.1300048828125,
-0.1400146484375,
-0.09002685546875,
-0.219970703125,
0.280029296875,
0.39990234375,
-0.2099609375,
-0.310058593... | 475 |
mp-675244 | Yb(NdS2)2 | data_[Yb4Nd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5508]
_cell_length_b [8.5508]
_cell_length_c [8.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Yb(NdS2)2]
_chemical_formula_sum '[Yb4 Nd8 S16]'
_cell_volume [627.4632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Nd Nd1 8 0.1285 0.7500 0.6250 1.0
S S2 16 0.0744 0.6778 0.9482 1.0
] | [
[
0.1400146484375,
0.029998779296875,
-0.05999755859375,
-0.1500244140625,
0.07000732421875,
-0.04998779296875,
0.5498046875,
0.0200042724609375,
0.04998779296875,
-0.01000213623046875,
-0.219970703125,
0.1600341796875,
0.239990234375,
-0.08001708984375,
-... | 378 |
mp-1206799 | Ba(GaH)2 | data_[Ba1Ga2H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5705]
_cell_length_b [4.5705]
_cell_length_c [4.9192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(GaH)2]
_chemical_formula_sum '[Ba1 Ga2 H2]'
_cell_volume [88.9899]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.3333 0.6667 0.4684 1.0
H H2 2 0.3333 0.6667 0.1245 1.0
] | [
[
0.260009765625,
0.1800537109375,
-0.0200042724609375,
-0.320068359375,
-0.029998779296875,
-0.040008544921875,
0.469970703125,
0.08001708984375,
-0.22998046875,
0.1199951171875,
-0.219970703125,
0.300048828125,
0.239990234375,
-0.1300048828125,
-0.280029... | 374 |
mp-1069297 | Tb2AlNi2 | data_[Tb4Al2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0941]
_cell_length_b [5.5027]
_cell_length_c [8.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb2AlNi2]
_chemical_formula_sum '[Tb4 Al2 Ni4]'
_cell_volume [190.4281]
_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 0.0000 0.5000 0.2058 1.0
Al Al1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.2258 0.5000 1.0
] | [
[
0.489990234375,
-0.08001708984375,
0,
-0.0999755859375,
0,
0.0200042724609375,
0.97021484375,
0.0200042724609375,
0.04998779296875,
0.1500244140625,
-0.35009765625,
0.2900390625,
0.31005859375,
-0.040008544921875,
-0.18994140625,
-0.1600341796875,
... | 372 |
mp-23116 | CuBiSeO | data_[Cu2Bi2Se2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9497]
_cell_length_b [3.9497]
_cell_length_c [9.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CuBiSeO]
_chemical_formula_sum '[Cu2 Bi2 Se2 O2]'
_cell_volume [141.4552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
Bi Bi1 2 0.0000 0.5000 0.8602 1.0
Se Se2 2 0.0000 0.5000 0.3272 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.1500244140625,
0.05999755859375,
0.01000213623046875,
-0.1700439453125,
-0.0200042724609375,
-0.1600341796875,
0.449951171875,
0.07000732421875,
0.09002685546875,
0.07000732421875,
-0.27001953125,
0.300048828125,
0.280029296875,
-0.1700439453125,
-0.25... | 434 |
mp-10688 | CeO | data_[Ce4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9858]
_cell_length_b [4.9858]
_cell_length_c [4.9858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeO]
_chemical_formula_sum '[Ce4 O4]'
_cell_volume [123.9380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1.0
O O1 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.47998046875,
-0.2099609375,
-0.300048828125,
0.029998779296875,
-0.0200042724609375,
-0.09002685546875,
0.8701171875,
-0.05999755859375,
0.1800537109375,
0.27001953125,
-0.320068359375,
0.320068359375,
0.199951171875,
-0.0999755859375,
-0.25,
-0.19... | 308 |
mp-570910 | Rb2CrCl4 | data_[Rb4Cr2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0798]
_cell_length_b [5.0798]
_cell_length_c [16.2716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2CrCl4]
_chemical_formula_sum '[Rb4 Cr2 Cl8]'
_cell_volume [419.8860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3605 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.0000 0.1505 1.0
Cl Cl3 4 0.0000 0.5000 0.0000 1.0
] | [
[
-0.01000213623046875,
0.31005859375,
0.1300048828125,
-0.31005859375,
0,
-0.0200042724609375,
-0.320068359375,
0.199951171875,
-0.1800537109375,
-0.1099853515625,
-0.1600341796875,
0.18994140625,
0.389892578125,
-0.25,
-0.280029296875,
-0.28002929687... | 407 |
mp-1184609 | Hf2CuTc | data_[Hf8Cu4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5194]
_cell_length_b [6.5194]
_cell_length_c [6.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Hf2CuTc]
_chemical_formula_sum '[Hf8 Cu4 Tc4]'
_cell_volume [277.0872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.2500 0.2500 0.2500 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.9599609375,
-0.31005859375,
-0.029998779296875,
-0.0999755859375,
-0.09002685546875,
-0.07000732421875,
1.8603515625,
-0.05999755859375,
0.35009765625,
0.22998046875,
-0.5,
0.2900390625,
0.4599609375,
-0.0999755859375,
-0.1600341796875,
-0.28002929... | 372 |
mp-1038779 | MgAl | data_[Mg3Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9894]
_cell_length_b [2.9894]
_cell_length_c [15.0141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgAl]
_chemical_formula_sum '[Mg3 Al3]'
_cell_volume [116.1996]
_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
Al Al1 3 0.0000 0.0000 0.0000 1.0
] | [
[
-0.31005859375,
0.029998779296875,
0.1099853515625,
-0.429931640625,
-0.0999755859375,
0.09002685546875,
-0.08001708984375,
0.1400146484375,
0.040008544921875,
-0.04998779296875,
-0.25,
0.199951171875,
0.199951171875,
-0.0999755859375,
-0.330078125,
... | 312 |
mp-1187198 | SrMg2 | data_[Sr8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.1026]
_cell_length_b [9.1026]
_cell_length_c [9.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrMg2]
_chemical_formula_sum '[Sr8 Mg16]'
_cell_volume [754.2052]
_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
[
Sr Sr0 8 0.0000 0.0000 0.5000 1.0
Mg Mg1 16 0.1250 0.1250 0.1250 1.0
] | [
[
0.1099853515625,
0.1700439453125,
0.040008544921875,
-0.1700439453125,
0.029998779296875,
-0.04998779296875,
0.27001953125,
0.01000213623046875,
-0.1600341796875,
0.040008544921875,
-0.1500244140625,
0.1500244140625,
0.1500244140625,
-0.1800537109375,
-0... | 312 |
mp-1218741 | Sr2NbFeO6 | data_[Sr8Nb4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0470]
_cell_length_b [8.0470]
_cell_length_c [8.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NbFeO6]
_chemical_formula_sum '[Sr8 Nb4 Fe4 O24]'
_cell_volume [521.0849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1.0
Nb Nb1 4 0.0000 0.0000 0.5000 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2508 1.0
] | [
[
0.219970703125,
0.05999755859375,
0.029998779296875,
-0.300048828125,
0.280029296875,
-0.1199951171875,
0.66015625,
0.1199951171875,
-0.09002685546875,
-0.04998779296875,
-0.27001953125,
0.340087890625,
0.300048828125,
-0.1300048828125,
-0.260009765625,
... | 439 |
mp-1218845 | Sr2Eu3Ge10 | data_[Sr2Eu3Ge10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2023]
_cell_length_b [4.2023]
_cell_length_c [24.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr2Eu3Ge10]
_chemical_formula_sum '[Sr2 Eu3 Ge10]'
_cell_volume [381.2678]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.1005 1.0
Eu Eu1 2 0.0000 0.0000 0.3003 1.0
Eu Eu2 1 0.0000 0.0000 0.5000 1.0
Ge Ge3 2 0.3333 0.6667 0.0195 1.0
Ge Ge4 2 0.3333 0.6667 0.2215 1.0
Ge Ge5 2 0.3333 0.6667 0.4198 1.0
Ge Ge6 2 0.3333 0.6667 0.6197 1.0
Ge Ge7 2 0.3333 0.6667 0.8176 1.0
] | [
[
0.18994140625,
0.1800537109375,
-0.029998779296875,
-0.260009765625,
0.0999755859375,
-0.08001708984375,
0.389892578125,
0.1099853515625,
-0.1199951171875,
0.04998779296875,
-0.1700439453125,
0.280029296875,
0.1800537109375,
-0.1700439453125,
-0.32006835... | 544 |
mp-1080552 | SrHg3 | data_[Sr2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9894]
_cell_length_b [6.9894]
_cell_length_c [5.3706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrHg3]
_chemical_formula_sum '[Sr2 Hg6]'
_cell_volume [227.2133]
_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 0.3333 0.6667 0.2500 1.0
Hg Hg1 6 0.1573 0.3147 0.7500 1.0
] | [
[
0.18994140625,
0.2099609375,
-0.01000213623046875,
-0.239990234375,
0.05999755859375,
-0.07000732421875,
0.31005859375,
0.05999755859375,
-0.1700439453125,
0.08001708984375,
-0.1800537109375,
0.27001953125,
0.1500244140625,
-0.199951171875,
-0.3200683593... | 310 |
mp-7959 | KErO2 | data_[K3Er3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4460]
_cell_length_b [3.4460]
_cell_length_c [18.7552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KErO2]
_chemical_formula_sum '[K3 Er3 O6]'
_cell_volume [192.8780]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Er Er1 3 -0.0000 -0.0000 0.5000 1.0
O O2 6 0.0000 0.0000 0.2279 1.0
] | [
[
-0.1700439453125,
0.1800537109375,
0.05999755859375,
-0.25,
0.01000213623046875,
-0.07000732421875,
-0.1600341796875,
0.1500244140625,
-0.0999755859375,
-0.05999755859375,
-0.1700439453125,
0.1600341796875,
0.330078125,
-0.1700439453125,
-0.239990234375,... | 376 |
mp-1104372 | Nb6Zn7 | data_[Nb18Zn21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0984]
_cell_length_b [5.0984]
_cell_length_c [27.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb6Zn7]
_chemical_formula_sum '[Nb18 Zn21]'
_cell_volume [619.4081]
_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
[
Nb Nb0 6 0.0000 0.0000 0.1645 1.0
Nb Nb1 6 0.0000 0.0000 0.3500 1.0
Nb Nb2 6 0.0000 0.0000 0.4551 1.0
Zn Zn3 18 0.0051 0.5025 0.4091 1.0
Zn Zn4 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.97998046875,
-0.2900390625,
0.01000213623046875,
-0.27001953125,
-0.040008544921875,
0.1700439453125,
1.759765625,
0.1500244140625,
0.239990234375,
0.1700439453125,
-0.409912109375,
0.35009765625,
0.340087890625,
0.029998779296875,
-0.27001953125,
... | 416 |
mp-16044 | Ca(As2Rh3)2 | data_[Ca1As4Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.2973]
_cell_length_b [7.2973]
_cell_length_c [3.8159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca(As2Rh3)2]
_chemical_formula_sum '[Ca1 As4 Rh6]'
_cell_volume [175.9772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1.0
As As1 3 0.3777 0.1889 0.5000 1.0
As As2 1 0.3333 0.6667 0.0000 1.0
Rh Rh3 3 0.1997 0.3993 0.5000 1.0
Rh Rh4 3 0.5348 0.0696 0.0000 1.0
] | [
[
0.27001953125,
0.07000732421875,
-0.04998779296875,
-0.260009765625,
0.1099853515625,
-0.1300048828125,
0.830078125,
0.05999755859375,
-0.05999755859375,
0,
-0.389892578125,
0.389892578125,
0.27001953125,
-0.1199951171875,
-0.239990234375,
-0.0999755... | 443 |
mp-555331 | KGdPdO3 | data_[K4Gd4Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1699]
_cell_length_b [3.9395]
_cell_length_c [7.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KGdPdO3]
_chemical_formula_sum '[K4 Gd4 Pd4 O12]'
_cell_volume [379.4975]
_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 0.1446 0.5000 0.5647 1.0
Gd Gd1 4 0.1502 0.5000 0.0762 1.0
Pd Pd2 4 0.0078 0.0000 0.7772 1.0
O O3 4 0.0070 0.5000 0.8191 1.0
O O4 4 0.1529 0.0000 0.2688 1.0
O O5 4 0.1717 0.0000 0.8706 1.0
] | [
[
-0.05999755859375,
0.18994140625,
0.040008544921875,
-0.2900390625,
0.029998779296875,
-0.08001708984375,
-0.07000732421875,
0.1300048828125,
-0.1400146484375,
-0.09002685546875,
-0.2099609375,
0.239990234375,
0.360107421875,
-0.199951171875,
-0.28002929... | 504 |
mp-1105333 | La3Bi4Au3 | data_[La12Bi16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.4483]
_cell_length_b [10.4483]
_cell_length_c [10.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La3Bi4Au3]
_chemical_formula_sum '[La12 Bi16 Au12]'
_cell_volume [1140.6112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 12 0.0000 0.2500 0.8750 1.0
Bi Bi1 16 0.0871 0.4129 0.5871 1.0
Au Au2 12 0.0000 0.2500 0.3750 1.0
] | [
[
0.740234375,
-0.1400146484375,
-0.1500244140625,
-0.029998779296875,
0.07000732421875,
-0.25,
1.0302734375,
-0.07000732421875,
0.07000732421875,
0.09002685546875,
-0.219970703125,
0.35009765625,
0.239990234375,
0.01000213623046875,
-0.219970703125,
-... | 387 |
mp-1173559 | NaNO2 | data_[Na2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8629]
_cell_length_b [5.3198]
_cell_length_c [5.5488]
_cell_angle_alpha [89.7936]
_cell_angle_beta [86.5372]
_cell_angle_gamma [89.4449]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaNO2]
_chemical_formula_sum '[Na2 N2 O4]'
_cell_volume [113.8141]
_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 0.2581 0.2497 0.7920 1.0
N N1 2 0.2555 0.2439 0.3404 1.0
O O2 2 0.2398 0.0574 0.1985 1.0
O O3 2 0.2469 0.4578 0.2383 1.0
] | [
[
-0.01000213623046875,
0.09002685546875,
0.029998779296875,
-0.2900390625,
0.1400146484375,
-0.08001708984375,
-0.01000213623046875,
0.280029296875,
-0.1600341796875,
-0.1099853515625,
-0.3701171875,
0.360107421875,
0.320068359375,
-0.1700439453125,
-0.29... | 403 |
mp-1228150 | Ba3LaNb3O12 | data_[Ba9La3Nb9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8314]
_cell_length_b [5.8314]
_cell_length_c [28.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaNb3O12]
_chemical_formula_sum '[Ba9 La3 Nb9 O36]'
_cell_volume [825.5283]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.2897 1.0
Ba Ba1 3 0.0000 0.0000 0.7115 1.0
Ba Ba2 3 0.0000 0.0000 0.8689 1.0
La La3 3 0.0000 0.0000 0.1462 1.0
Nb Nb4 3 0.0000 0.0000 0.0013 1.0
Nb Nb5 3 0.0000 0.0000 0.4253 1.0
Nb Nb6 3 0.0000 0.0000 0.5761 1.0
O O7 9 0.0001 0.5000 0.8746 1.0
O O8 9 0.0010 0.5005 0.1225 1.0
O O9 9 0.0044 0.5022 0.7066 1.0
O O10 9 0.1679 0.3357 0.6233 1.0
] | [
[
0.22998046875,
0.029998779296875,
-0.05999755859375,
-0.280029296875,
0.1500244140625,
-0.07000732421875,
0.52978515625,
0.1199951171875,
-0.09002685546875,
0.0200042724609375,
-0.25,
0.330078125,
0.280029296875,
-0.1099853515625,
-0.260009765625,
-0... | 674 |
mp-24040 | CrHO2 | data_[Cr2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0408]
_cell_length_b [4.3696]
_cell_length_c [4.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CrHO2]
_chemical_formula_sum '[Cr2 H2 O4]'
_cell_volume [65.7511]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.7366 0.9845 1.0
H H1 2 0.0000 0.7909 0.4682 1.0
O O2 2 0.0000 0.5144 0.6286 1.0
O O3 2 0.0000 0.9875 0.3416 1.0
] | [
[
0.0200042724609375,
0.260009765625,
0.47998046875,
-0.25,
0.0200042724609375,
0.029998779296875,
0.39990234375,
0.1400146484375,
0.1500244140625,
0.09002685546875,
-0.07000732421875,
0.2099609375,
0.389892578125,
-0.05999755859375,
-0.1199951171875,
... | 403 |
mp-865995 | YbSnAu2 | data_[Yb4Sn4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0324]
_cell_length_b [7.0324]
_cell_length_c [7.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbSnAu2]
_chemical_formula_sum '[Yb4 Sn4 Au8]'
_cell_volume [347.7801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.05999755859375,
0.1099853515625,
0,
-0.1500244140625,
0.0200042724609375,
-0.0200042724609375,
0.39990234375,
-0.01000213623046875,
-0.08001708984375,
0.029998779296875,
-0.219970703125,
0.199951171875,
0.2099609375,
-0.09002685546875,
-0.1800537109375... | 372 |
mp-1227910 | BaLa(FeO3)2 | data_[Ba4La4Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9549]
_cell_length_b [7.9549]
_cell_length_c [7.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaLa(FeO3)2]
_chemical_formula_sum '[Ba4 La4 Fe8 O24]'
_cell_volume [503.3967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1.0
La La1 4 0.0000 0.0000 0.0000 1.0
Fe Fe2 8 0.2500 0.2500 0.2500 1.0
O O3 24 0.0000 0.2500 0.2500 1.0
] | [
[
0.25,
-0.01000213623046875,
-0.1300048828125,
-0.360107421875,
0.1800537109375,
-0.040008544921875,
0.6298828125,
0.1500244140625,
-0.05999755859375,
-0.01000213623046875,
-0.429931640625,
0.4599609375,
0.3798828125,
-0.1800537109375,
-0.3701171875,
... | 441 |
mp-1208889 | Sr2DyTaO6 | data_[Sr4Dy2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8584]
_cell_length_b [5.9325]
_cell_length_c [10.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2DyTaO6]
_chemical_formula_sum '[Sr4 Dy2 Ta2 O12]'
_cell_volume [289.5214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2432 0.0356 0.7510 1.0
Dy Dy1 2 0.5000 0.0000 0.5000 1.0
Ta Ta2 2 0.0000 0.0000 0.0000 1.0
O O3 4 0.1487 0.2251 0.4542 1.0
O O4 4 0.2334 0.6971 0.4591 1.0
O O5 4 0.3152 0.0244 0.2346 1.0
] | [
[
0.1500244140625,
0.04998779296875,
0.04998779296875,
-0.22998046875,
0.18994140625,
-0.1199951171875,
0.56005859375,
0.1099853515625,
-0.04998779296875,
-0.01000213623046875,
-0.18994140625,
0.219970703125,
0.2099609375,
-0.09002685546875,
-0.19995117187... | 505 |
mp-1220342 | Nb6GaSn | data_[Nb6Ga1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.2673]
_cell_length_b [5.2673]
_cell_length_c [5.2673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Nb6GaSn]
_chemical_formula_sum '[Nb6 Ga1 Sn1]'
_cell_volume [146.1399]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2501 1.0
Ga Ga1 1 0.5000 0.5000 0.5000 1.0
Sn Sn2 1 0.0000 0.0000 0.0000 1.0
] | [
[
1.009765625,
-0.300048828125,
-0.1500244140625,
-0.1700439453125,
-0.01000213623046875,
0.07000732421875,
1.599609375,
0.05999755859375,
0.280029296875,
0.1099853515625,
-0.409912109375,
0.320068359375,
0.360107421875,
-0.09002685546875,
-0.360107421875,... | 372 |
mp-571324 | CNCl | data_[C12N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2622]
_cell_length_b [7.6673]
_cell_length_c [8.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CNCl]
_chemical_formula_sum '[C12 N12 Cl12]'
_cell_volume [740.8548]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0868 0.4089 0.7591 1.0
C C1 4 0.0000 0.1567 0.7500 1.0
N N2 8 0.0927 0.2350 0.7593 1.0
N N3 4 0.0000 0.4953 0.2500 1.0
Cl Cl4 8 0.2017 0.4790 0.2705 1.0
Cl Cl5 4 0.0000 0.0665 0.2500 1.0
] | [
[
0.68017578125,
-0.1199951171875,
0.300048828125,
-0.509765625,
0.0999755859375,
-0.360107421875,
1.3701171875,
0.0200042724609375,
0,
-0.2900390625,
-0.199951171875,
0.35009765625,
0.05999755859375,
0.330078125,
-0.029998779296875,
0.489990234375,
... | 478 |
mp-34078 | H3ClO | data_[H9Cl3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8476]
_cell_length_b [4.8476]
_cell_length_c [9.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [H3ClO]
_chemical_formula_sum '[H9 Cl3 O3]'
_cell_volume [191.1935]
_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
[
H H0 9 0.2169 0.4339 0.0793 1.0
Cl Cl1 3 0.0000 0.0000 0.0184 1.0
O O2 3 0.0000 0.0000 0.4476 1.0
] | [
[
-0.360107421875,
0.330078125,
0.1700439453125,
-0.22998046875,
-0.029998779296875,
-0.1400146484375,
-0.39990234375,
0.27001953125,
-0.04998779296875,
-0.1099853515625,
-0.199951171875,
0.2099609375,
0.360107421875,
-0.1800537109375,
-0.1099853515625,
... | 373 |
mp-753662 | K2Mg2O3 | data_[K4Mg4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9511]
_cell_length_b [6.3025]
_cell_length_c [6.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mg2O3]
_chemical_formula_sum '[K4 Mg4 O6]'
_cell_volume [218.6968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1782 0.6324 0.9264 1.0
Mg Mg1 4 0.3372 0.1077 0.0760 1.0
O O2 4 0.4171 0.1417 0.7940 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1800537109375,
0.1800537109375,
0.04998779296875,
-0.25,
0,
-0.08001708984375,
-0.1800537109375,
0.1500244140625,
-0.1099853515625,
-0.04998779296875,
-0.1800537109375,
0.1600341796875,
0.340087890625,
-0.1800537109375,
-0.22998046875,
-0.20996093... | 407 |
mp-1025553 | EuSi2Ni | data_[Eu4Si8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1688]
_cell_length_b [16.6007]
_cell_length_c [4.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [EuSi2Ni]
_chemical_formula_sum '[Eu4 Si8 Ni4]'
_cell_volume [279.2245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0000 0.3930 0.7500 1.0
Si Si1 4 0.0000 0.0414 0.7500 1.0
Si Si2 4 0.0000 0.2505 0.2500 1.0
Ni Ni3 4 0.0000 0.1806 0.7500 1.0
] | [
[
0.25,
0.1500244140625,
-0.07000732421875,
-0.1400146484375,
-0.040008544921875,
0.05999755859375,
0.6201171875,
0.01000213623046875,
-0.01000213623046875,
0.08001708984375,
-0.25,
0.219970703125,
0.31005859375,
-0.1700439453125,
-0.340087890625,
-0.2... | 405 |
mp-2885 | Ga(MoS2)4 | data_[Ga4Mo16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.8319]
_cell_length_b [9.8319]
_cell_length_c [9.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ga(MoS2)4]
_chemical_formula_sum '[Ga4 Mo16 S32]'
_cell_volume [950.4165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.5000 1.0
Mo Mo1 16 0.1035 0.1035 0.8965 1.0
S S2 16 0.1335 0.1335 0.1335 1.0
S S3 16 0.1355 0.1355 0.6355 1.0
] | [
[
-0.1300048828125,
0.01000213623046875,
0.199951171875,
-0.3701171875,
0.1400146484375,
-0.040008544921875,
0.320068359375,
0.2099609375,
-0.1400146484375,
-0.1800537109375,
-0.300048828125,
0.449951171875,
0.199951171875,
-0.029998779296875,
-0.350097656... | 415 |
mp-23456 | CrBiO3 | data_[Cr8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6343]
_cell_length_b [5.5832]
_cell_length_c [9.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrBiO3]
_chemical_formula_sum '[Cr8 Bi8 O24]'
_cell_volume [496.8834]
_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 4 0.0000 0.2382 0.2500 1.0
Cr Cr1 4 0.2500 0.2500 0.0000 1.0
Bi Bi2 8 0.1342 0.2106 0.6308 1.0
O O3 8 0.0840 0.1985 0.0840 1.0
O O4 8 0.1477 0.0218 0.8413 1.0
O O5 8 0.1543 0.4733 0.3651 1.0
] | [
[
-0.040008544921875,
0.360107421875,
0.469970703125,
-0.260009765625,
-0.01000213623046875,
0.040008544921875,
0.18994140625,
0.1500244140625,
0.1099853515625,
0.09002685546875,
-0.0200042724609375,
0.199951171875,
0.429931640625,
-0.08001708984375,
-0.19... | 473 |
mp-862705 | AlZnIr2 | data_[Al4Zn4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0558]
_cell_length_b [6.0558]
_cell_length_c [6.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlZnIr2]
_chemical_formula_sum '[Al4 Zn4 Ir8]'
_cell_volume [222.0826]
_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
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.18994140625,
-0.199951171875,
0.1300048828125,
-0.489990234375,
0.040008544921875,
-0.1800537109375,
1.08984375,
0.1199951171875,
0.0999755859375,
-0.1700439453125,
-0.39990234375,
0.47998046875,
0.09002685546875,
0.1400146484375,
-0.360107421875,
... | 372 |
mp-1227272 | Be4AlFe | data_[Be16Al4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9973]
_cell_length_b [5.9973]
_cell_length_c [5.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be4AlFe]
_chemical_formula_sum '[Be16 Al4 Fe4]'
_cell_volume [215.7075]
_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
[
Be Be0 16 0.1267 0.1267 0.3733 1.0
Al Al1 4 0.2500 0.2500 0.7500 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.0200042724609375,
-0.27001953125,
-0.09002685546875,
-0.52978515625,
-0.1700439453125,
0.08001708984375,
0.85009765625,
0.239990234375,
0.35009765625,
-0.040008544921875,
-0.5,
0.219970703125,
0.239990234375,
-0.0200042724609375,
-0.330078125,
-0.... | 375 |
mp-27410 | Sn4P3 | data_[Sn12P9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0184]
_cell_length_b [4.0184]
_cell_length_c [35.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn4P3]
_chemical_formula_sum '[Sn12 P9]'
_cell_volume [501.8365]
_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
[
Sn Sn0 6 0.0000 0.0000 0.1331 1.0
Sn Sn1 6 0.0000 0.0000 0.2901 1.0
P P2 6 0.0000 0.0000 0.4290 1.0
P P3 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.029998779296875,
0.040008544921875,
-0.01000213623046875,
-0.1500244140625,
-0.029998779296875,
0.01000213623046875,
0.3798828125,
-0.0200042724609375,
-0.0999755859375,
-0.01000213623046875,
-0.219970703125,
0.18994140625,
0.1600341796875,
-0.059997558593... | 380 |
mp-560 | TmAu2 | data_[Tm2Au4]
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/mmm]
_cell_length_a [3.7100]
_cell_length_b [3.7100]
_cell_length_c [9.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TmAu2]
_chemical_formula_sum '[Tm2 Au4]'
_cell_volume [124.0760]
_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 4 0.0000 0.0000 0.3359 1.0
] | [
[
0.18994140625,
0.0200042724609375,
0.04998779296875,
-0.08001708984375,
0.07000732421875,
-0.08001708984375,
0.4599609375,
0.029998779296875,
-0.04998779296875,
0.08001708984375,
-0.219970703125,
0.22998046875,
0.2099609375,
-0.05999755859375,
-0.1300048... | 309 |
mp-5323 | CeAlO3 | data_[Ce1Al1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7862]
_cell_length_b [3.7862]
_cell_length_c [3.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeAlO3]
_chemical_formula_sum '[Ce1 Al1 O3]'
_cell_volume [54.2747]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.5000 0.5000 0.5000 1.0
Al Al1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.0000 0.5000 1.0
] | [
[
0.68017578125,
-0.1800537109375,
-0.2099609375,
0.1300048828125,
0.280029296875,
-0.1600341796875,
1.1904296875,
-0.1300048828125,
0.029998779296875,
0.219970703125,
-0.280029296875,
0.25,
0.360107421875,
-0.1099853515625,
-0.1600341796875,
-0.389892... | 371 |
mp-1228298 | Ba3SrTl2Cu2HgO10 | data_[Ba6Sr2Tl4Cu4Hg2O20]
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
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9006]
_cell_length_b [3.9006]
_cell_length_c [42.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba3SrTl2Cu2HgO10]
_chemical_formula_sum '[Ba6 Sr2 Tl4 Cu4 Hg2 O20]'
_cell_volume [653.9270]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.4303 1.0
Ba Ba1 2 0.0000 0.0000 0.5686 1.0
Ba Ba2 2 0.0000 0.0000 0.6584 1.0
Sr Sr3 2 0.0000 0.0000 0.3445 1.0
Tl Tl4 2 0.0000 0.0000 0.2242 1.0
Tl Tl5 2 0.0000 0.0000 0.7777 1.0
Cu Cu6 2 0.0000 0.0000 0.1140 1.0
Cu Cu7 2 0.0000 0.0000 0.8839 1.0
Hg Hg8 2 0.0000 0.0000 0.9998 1.0
O O9 4 0.0000 0.5000 0.1129 1.0
O O10 4 0.0000 0.5000 0.3849 1.0
O O11 2 0.0000 0.0000 0.0466 1.0
O O12 2 0.0000 0.0000 0.1767 1.0
O O13 2 0.0000 0.0000 0.2727 1.0
O O14 2 0.0000 0.0000 0.7288 1.0
O O15 2 0.0000 0.0000 0.8253 1.0
O O16 2 0.0000 0.0000 0.9529 1.0
] | [
[
0.340087890625,
0.040008544921875,
-0.04998779296875,
-0.27001953125,
0.1800537109375,
0,
0.5,
0.1199951171875,
-0.199951171875,
-0.0200042724609375,
-0.280029296875,
0.340087890625,
0.2900390625,
-0.1400146484375,
-0.27001953125,
-0.1500244140625,
... | 938 |
mp-1113403 | Rb2DyCuCl6 | data_[Rb8Dy4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4112]
_cell_length_b [10.4112]
_cell_length_c [10.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2DyCuCl6]
_chemical_formula_sum '[Rb8 Dy4 Cu4 Cl24]'
_cell_volume [1128.5027]
_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
Dy Dy1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2535 1.0
] | [
[
0.1199951171875,
0.35009765625,
0.0999755859375,
-0.360107421875,
0.05999755859375,
0.029998779296875,
-0.1600341796875,
0.22998046875,
-0.260009765625,
-0.1199951171875,
-0.1800537109375,
0.25,
0.469970703125,
-0.2900390625,
-0.340087890625,
-0.3100... | 443 |
mp-11714 | SiC | data_[Si4C4]
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 [P6_3mc]
_cell_length_a [3.0940]
_cell_length_b [3.0940]
_cell_length_c [10.1278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si4 C4]'
_cell_volume [83.9632]
_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
[
Si Si0 2 0.0000 0.0000 0.1879 1.0
Si Si1 2 0.3333 0.6667 0.4378 1.0
C C2 2 0.0000 0.0000 0.0004 1.0
C C3 2 0.3333 0.6667 0.2498 1.0
] | [
[
0.0200042724609375,
-0.1800537109375,
0.199951171875,
-0.389892578125,
-0.0200042724609375,
-0.27001953125,
1.0400390625,
0.040008544921875,
0.18994140625,
-0.2099609375,
-0.360107421875,
0.39990234375,
0.239990234375,
0.1199951171875,
-0.04998779296875,... | 375 |
mp-865654 | Y2TlAg | data_[Y8Tl4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4701]
_cell_length_b [7.4701]
_cell_length_c [7.4701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Y2TlAg]
_chemical_formula_sum '[Y8 Tl4 Ag4]'
_cell_volume [416.8518]
_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 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.489990234375,
-0.0200042724609375,
-0.01000213623046875,
-0.029998779296875,
-0.05999755859375,
-0.1700439453125,
0.97021484375,
-0.0200042724609375,
0.09002685546875,
0.1800537109375,
-0.260009765625,
0.239990234375,
0.239990234375,
-0.05999755859375,
... | 372 |
mvc-15503 | Mg2Ni3O8 | data_[Mg4Ni6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0535]
_cell_length_b [5.6669]
_cell_length_c [4.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Ni3O8]
_chemical_formula_sum '[Mg4 Ni6 O16]'
_cell_volume [256.9402]
_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 4 0.2198 0.5000 0.6494 1.0
Ni Ni1 4 0.0000 0.2548 0.0000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.1128 0.2249 0.3972 1.0
O O4 4 0.1031 0.0000 0.9094 1.0
O O5 4 0.1097 0.5000 0.9456 1.0
] | [
[
0.0999755859375,
0.05999755859375,
0.0999755859375,
-0.509765625,
0.340087890625,
0.040008544921875,
0.64013671875,
0.239990234375,
-0.35009765625,
0,
-0.6298828125,
0.7099609375,
0.31005859375,
-0.18994140625,
-0.39990234375,
0.0200042724609375,
... | 476 |
mp-1114283 | CsK2AlF6 | data_[Cs4K8Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2230]
_cell_length_b [9.2230]
_cell_length_c [9.2230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AlF6]
_chemical_formula_sum '[Cs4 K8 Al4 F24]'
_cell_volume [784.5484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1.0
K K1 8 0.2500 0.2500 0.2500 1.0
Al Al2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.1992 1.0
] | [
[
-0.199951171875,
0.25,
0.1600341796875,
-0.27001953125,
-0.0200042724609375,
0.01000213623046875,
-0.360107421875,
0.1500244140625,
-0.22998046875,
-0.1199951171875,
-0.029998779296875,
0.05999755859375,
0.239990234375,
-0.1800537109375,
-0.1700439453125... | 439 |
mp-568536 | BaI2 | data_[Ba3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2789]
_cell_length_b [9.2789]
_cell_length_c [5.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaI2]
_chemical_formula_sum '[Ba3 I6]'
_cell_volume [391.8805]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.0000 1.0
Ba Ba1 1 0.0000 0.0000 0.5000 1.0
I I2 3 0.0000 0.2566 0.0000 1.0
I I3 3 0.0000 0.5919 0.5000 1.0
] | [
[
0.3701171875,
0.04998779296875,
-0.01000213623046875,
-0.239990234375,
0.1500244140625,
0.0200042724609375,
0.25,
0.1500244140625,
-0.219970703125,
0.01000213623046875,
-0.1500244140625,
0.239990234375,
0.18994140625,
-0.0999755859375,
-0.199951171875,
... | 376 |
mp-864685 | Nd2In8Pd | data_[Nd2In8Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7351]
_cell_length_b [4.7351]
_cell_length_c [12.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2In8Pd]
_chemical_formula_sum '[Nd2 In8 Pd1]'
_cell_volume [278.5414]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.5000 0.5000 0.3094 1.0
In In1 4 0.0000 0.5000 0.1231 1.0
In In2 2 0.0000 0.0000 0.3083 1.0
In In3 2 0.0000 0.5000 0.5000 1.0
Pd Pd4 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.449951171875,
0.040008544921875,
-0.029998779296875,
-0.05999755859375,
-0.1600341796875,
-0.07000732421875,
0.81982421875,
-0.1199951171875,
-0.029998779296875,
0.1300048828125,
-0.25,
0.22998046875,
0.2099609375,
0.01000213623046875,
-0.2099609375,
... | 440 |
mp-19890 | URe2 | data_[U4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5254]
_cell_length_b [5.5254]
_cell_length_c [8.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [URe2]
_chemical_formula_sum '[U4 Re8]'
_cell_volume [218.5190]
_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 0.3333 0.6667 0.4107 1.0
Re Re1 6 0.1714 0.3427 0.7500 1.0
Re Re2 2 0.0000 0.0000 0.0000 1.0
] | [
[
1.0400390625,
-0.3798828125,
-0.219970703125,
-0.1300048828125,
-0.07000732421875,
-0.01000213623046875,
1.7099609375,
-0.0999755859375,
0.389892578125,
0.1199951171875,
-0.5400390625,
0.429931640625,
0.360107421875,
-0.0200042724609375,
-0.280029296875,... | 343 |
mp-20224 | GdInPd | data_[Gd3In3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7576]
_cell_length_b [7.7576]
_cell_length_c [3.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [GdInPd]
_chemical_formula_sum '[Gd3 In3 Pd3]'
_cell_volume [203.6737]
_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
[
Gd Gd0 3 0.0000 0.5909 0.5000 1.0
In In1 3 0.0000 0.2574 0.0000 1.0
Pd Pd2 2 0.3333 0.6667 0.0000 1.0
Pd Pd3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.5,
-0.029998779296875,
-0.04998779296875,
-0.08001708984375,
0.0200042724609375,
-0.07000732421875,
0.81982421875,
0,
0.0200042724609375,
0.07000732421875,
-0.260009765625,
0.1700439453125,
0.25,
-0.04998779296875,
-0.1500244140625,
-0.119995117187... | 405 |
mp-11697 | TaSb2 | data_[Ta4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3492]
_cell_length_b [3.6924]
_cell_length_c [8.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaSb2]
_chemical_formula_sum '[Ta4 Sb8]'
_cell_volume [276.5409]
_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 0.1507 0.0000 0.6886 1.0
Sb Sb1 4 0.0948 0.5000 0.3875 1.0
Sb Sb2 4 0.1484 0.0000 0.0348 1.0
] | [
[
1.0498046875,
-0.35009765625,
-0.3798828125,
-0.09002685546875,
0,
0.07000732421875,
1.349609375,
-0.040008544921875,
0.389892578125,
0.1099853515625,
-0.25,
0.449951171875,
0.330078125,
-0.08001708984375,
-0.389892578125,
-0.239990234375,
-0.109... | 343 |
mp-8883 | GaAs | data_[Ga2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.0535]
_cell_length_b [4.0535]
_cell_length_c [6.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaAs]
_chemical_formula_sum '[Ga2 As2]'
_cell_volume [95.0455]
_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 0.3333 0.6667 1.0000 1.0
As As1 2 0.3333 0.6667 0.3740 1.0
] | [
[
-0.09002685546875,
0.04998779296875,
0.1400146484375,
-0.360107421875,
0.0999755859375,
0.01000213623046875,
0.18994140625,
0.1500244140625,
-0.18994140625,
-0.1600341796875,
-0.219970703125,
0.330078125,
0.18994140625,
-0.08001708984375,
-0.320068359375... | 308 |
mp-1222110 | MnGa2Ni9 | data_[Mn1Ga2Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5732]
_cell_length_b [3.5732]
_cell_length_c [10.6968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnGa2Ni9]
_chemical_formula_sum '[Mn1 Ga2 Ni9]'
_cell_volume [136.5760]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.0000 0.0000 0.3334 1.0
Ni Ni2 4 0.0000 0.5000 0.1617 1.0
Ni Ni3 2 0.0000 0.5000 0.5000 1.0
Ni Ni4 2 0.5000 0.5000 0.3307 1.0
Ni Ni5 1 0.5000 0.5000 0.0000 1.0
] | [
[
-0.04998779296875,
0.199951171875,
0.389892578125,
-0.1700439453125,
0.1800537109375,
0.07000732421875,
0.27001953125,
0.300048828125,
-0.199951171875,
0.04998779296875,
-0.1199951171875,
0.18994140625,
0.3701171875,
-0.0999755859375,
-0.1700439453125,
... | 473 |
mp-625477 | Eu(HO)3 | data_[Eu2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4771]
_cell_length_b [3.6793]
_cell_length_c [6.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Eu(HO)3]
_chemical_formula_sum '[Eu2 H6 O6]'
_cell_volume [137.5105]
_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
[
Eu Eu0 2 0.3454 0.7500 0.6774 1.0
H H1 2 0.1365 0.2500 0.3200 1.0
H H2 2 0.1399 0.2500 0.8602 1.0
H H3 2 0.2777 0.7500 0.1453 1.0
O O4 2 0.0944 0.2500 0.6950 1.0
O O5 2 0.3065 0.2500 0.4058 1.0
O O6 2 0.3920 0.7500 0.0874 1.0
] | [
[
0.260009765625,
0.0200042724609375,
0.07000732421875,
-0.360107421875,
0.05999755859375,
0.040008544921875,
0.7099609375,
0,
0.04998779296875,
-0.01000213623046875,
-0.35009765625,
0.52978515625,
0.25,
-0.04998779296875,
-0.35009765625,
-0.1899414062... | 506 |
mp-11415 | Sm9Ga4 | data_[Sm18Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.9396]
_cell_length_b [11.9396]
_cell_length_c [5.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sm9Ga4]
_chemical_formula_sum '[Sm18 Ga8]'
_cell_volume [730.9702]
_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 8 0.0952 0.3759 0.5000 1.0
Sm Sm1 8 0.1102 0.1845 0.0000 1.0
Sm Sm2 2 0.0000 0.0000 0.5000 1.0
Ga Ga3 8 0.1128 0.7682 0.5000 1.0
] | [
[
0.1400146484375,
0.029998779296875,
0,
-0.08001708984375,
-0.05999755859375,
0.0200042724609375,
0.39990234375,
0.029998779296875,
0.029998779296875,
0.07000732421875,
-0.27001953125,
0.2099609375,
0.239990234375,
-0.1099853515625,
-0.1300048828125,
... | 379 |
mp-983559 | CePmZn2 | data_[Ce4Pm4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3065]
_cell_length_b [7.3065]
_cell_length_c [7.3065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CePmZn2]
_chemical_formula_sum '[Ce4 Pm4 Zn8]'
_cell_volume [390.0539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1.0
Pm Pm1 4 0.0000 0.0000 0.0000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.6298828125,
-0.1800537109375,
-0.1099853515625,
-0.07000732421875,
-0.029998779296875,
-0.0200042724609375,
1.080078125,
-0.1500244140625,
0.0999755859375,
0.1199951171875,
-0.35009765625,
0.239990234375,
0.340087890625,
-0.1099853515625,
-0.1800537109... | 372 |
mp-3191 | Ho(FeSi)2 | data_[Ho2Fe4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9540]
_cell_length_b [3.9540]
_cell_length_c [9.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ho(FeSi)2]
_chemical_formula_sum '[Ho2 Fe4 Si4]'
_cell_volume [148.3920]
_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
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
Si Si2 4 0.0000 0.0000 0.3662 1.0
] | [
[
0.429931640625,
0.0200042724609375,
-0.1300048828125,
-0.239990234375,
-0.01000213623046875,
-0.01000213623046875,
0.93017578125,
0.1400146484375,
0.1300048828125,
0.07000732421875,
-0.3701171875,
0.340087890625,
0.27001953125,
-0.05999755859375,
-0.2800... | 374 |
mp-1225214 | EuAl3Ag2 | data_[Eu1Al3Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5943]
_cell_length_b [5.5943]
_cell_length_c [4.4173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [EuAl3Ag2]
_chemical_formula_sum '[Eu1 Al3 Ag2]'
_cell_volume [119.7218]
_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
[
Eu Eu0 1 0.0000 0.0000 0.0000 1.0
Al Al1 3 0.0000 0.5000 0.5000 1.0
Ag Ag2 2 0.3333 0.6667 0.0000 1.0
] | [
[
0.239990234375,
0.1500244140625,
0,
-0.1199951171875,
-0.040008544921875,
0.029998779296875,
0.509765625,
-0.029998779296875,
-0.1700439453125,
0.0999755859375,
-0.1700439453125,
0.1700439453125,
0.2099609375,
-0.1500244140625,
-0.27001953125,
-0.150... | 374 |
mp-867107 | BeSiOs2 | data_[Be4Si4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7724]
_cell_length_b [5.7724]
_cell_length_c [5.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeSiOs2]
_chemical_formula_sum '[Be4 Si4 Os8]'
_cell_volume [192.3442]
_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
[
Be Be0 4 0.0000 0.0000 0.5000 1.0
Si Si1 4 0.0000 0.0000 0.0000 1.0
Os Os2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.08001708984375,
-0.1199951171875,
0.040008544921875,
-0.419921875,
-0.1300048828125,
-0.18994140625,
1.080078125,
0.1400146484375,
0.2099609375,
-0.09002685546875,
-0.58984375,
0.340087890625,
0.35009765625,
-0.04998779296875,
-0.25,
-0.02999877929... | 372 |
mp-1027404 | Mo3W(Se3S)2 | data_[Mo3W1Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2913]
_cell_length_b [3.2913]
_cell_length_c [37.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(Se3S)2]
_chemical_formula_sum '[Mo3 W1 Se6 S2]'
_cell_volume [347.8063]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0939 1.0
Mo Mo1 1 0.3333 0.6667 0.2818 1.0
Mo Mo2 1 0.3333 0.6667 0.6575 1.0
W W3 1 0.0000 0.0000 0.4697 1.0
Se Se4 1 0.0000 0.0000 0.2363 1.0
Se Se5 1 0.0000 0.0000 0.3273 1.0
Se Se6 1 0.0000 0.0000 0.6121 1.0
Se Se7 1 0.0000 0.0000 0.7030 1.0
Se Se8 1 0.3333 0.6667 0.4240 1.0
Se Se9 1 0.3333 0.6667 0.5154 1.0
S S10 1 0.3333 0.6667 0.0525 1.0
S S11 1 0.3333 0.6667 0.1353 1.0
] | [
[
0.469970703125,
-0.219970703125,
-0.1500244140625,
-0.18994140625,
0.040008544921875,
0.01000213623046875,
1.1396484375,
0.040008544921875,
0,
0.0999755859375,
-0.22998046875,
0.260009765625,
0.08001708984375,
-0.08001708984375,
-0.2900390625,
-0.130... | 707 |
mp-1223801 | La2Mn3CuGe4 | data_[La2Mn3Cu1Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.8775
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1459]
_cell_length_b [4.1459]
_cell_length_c [10.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2Mn3CuGe4]
_chemical_formula_sum '[La2 Mn3 Cu1 Ge4]'
_cell_volume [185.7816]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.2493 1.0
Mn Mn1 1 0.0000 0.0000 0.0000 1.0
Mn Mn2 1 0.0000 0.0000 0.5000 1.0
Mn Mn3 1 0.5000 0.5000 0.5000 1.0
Cu Cu4 1 0.5000 0.5000 0.0000 1.0
Ge Ge5 2 0.0000 0.5000 0.6236 1.0
Ge Ge6 2 0.0000 0.5000 0.8719 1.0
] | [
[
0.68994140625,
-0.219970703125,
-0.1800537109375,
-0.1400146484375,
0.01000213623046875,
-0.219970703125,
1.2197265625,
-0.07000732421875,
0.18994140625,
0.1199951171875,
-0.300048828125,
0.389892578125,
0.25,
0.040008544921875,
-0.25,
-0.09002685546... | 537 |
mp-976976 | MgPd5 | data_[Mg3Pd15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.8503]
_cell_length_b [4.8503]
_cell_length_c [13.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [MgPd5]
_chemical_formula_sum '[Mg3 Pd15]'
_cell_volume [281.2264]
_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 0.0000 1.0
Pd Pd1 9 0.0000 0.6672 0.5000 1.0
Pd Pd2 6 0.0000 0.0000 0.3326 1.0
] | [
[
-0.0200042724609375,
0.09002685546875,
0.1400146484375,
-0.389892578125,
0.1500244140625,
-0.08001708984375,
0.35009765625,
0.1500244140625,
-0.1600341796875,
-0.05999755859375,
-0.39990234375,
0.39990234375,
0.280029296875,
-0.1700439453125,
-0.37011718... | 346 |
mp-758665 | Li2CrO4 | data_[Li4Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [5.1703]
_cell_length_b [5.3903]
_cell_length_c [7.7694]
_cell_angle_alpha [83.2031]
_cell_angle_beta [70.9074]
_cell_angle_gamma [65.1840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrO4]
_chemical_formula_sum '[Li4 Cr2 O8]'
_cell_volume [185.6804]
_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 0.0356 0.7413 0.4434 1.0
Li Li1 2 0.2447 0.2835 0.1813 1.0
Cr Cr2 2 0.4073 0.2939 0.7531 1.0
O O3 2 0.1547 0.4615 0.6400 1.0
O O4 2 0.2393 0.1886 0.9461 1.0
O O5 2 0.2973 0.9763 0.3681 1.0
O O6 2 0.4494 0.5040 0.2112 1.0
] | [
[
0.18994140625,
0,
0.08001708984375,
-0.27001953125,
0.1500244140625,
-0.18994140625,
0.39990234375,
0.2099609375,
-0.2099609375,
-0.1300048828125,
-0.360107421875,
0.320068359375,
0.2900390625,
-0.1500244140625,
-0.2099609375,
-0.029998779296875,
... | 503 |
mp-1222152 | Mg2ZnSb2 | data_[Mg2Zn1Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4899]
_cell_length_b [4.4899]
_cell_length_c [7.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg2ZnSb2]
_chemical_formula_sum '[Mg2 Zn1 Sb2]'
_cell_volume [126.5274]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.3733 1.0
Mg Mg1 1 0.3333 0.6667 0.0068 1.0
Zn Zn2 1 0.6667 0.3333 0.6268 1.0
Sb Sb3 1 0.0000 0.0000 0.7680 1.0
Sb Sb4 1 0.6667 0.3333 0.2251 1.0
] | [
[
-0.280029296875,
0.1500244140625,
0.1600341796875,
-0.320068359375,
0.07000732421875,
0.01000213623046875,
-0.2099609375,
0.1600341796875,
-0.219970703125,
-0.04998779296875,
-0.1800537109375,
0.199951171875,
0.1600341796875,
-0.0999755859375,
-0.2600097... | 440 |
mp-862914 | Er2ZnTc | data_[Er8Zn4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9191]
_cell_length_b [6.9191]
_cell_length_c [6.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2ZnTc]
_chemical_formula_sum '[Er8 Zn4 Tc4]'
_cell_volume [331.2452]
_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 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Tc Tc2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.39990234375,
-0.05999755859375,
-0.04998779296875,
-0.09002685546875,
-0.09002685546875,
-0.04998779296875,
0.97021484375,
-0.029998779296875,
0.1300048828125,
0.1300048828125,
-0.31005859375,
0.27001953125,
0.280029296875,
-0.0999755859375,
-0.1899414... | 372 |
mp-643036 | BaHBrO | data_[Ba4H4Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7156]
_cell_length_b [4.4463]
_cell_length_c [10.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHBrO]
_chemical_formula_sum '[Ba4 H4 Br4 O4]'
_cell_volume [361.2629]
_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 0.1972 0.2500 0.9078 1.0
H H1 4 0.2335 0.7500 0.1000 1.0
Br Br2 4 0.0312 0.7500 0.6779 1.0
O O3 4 0.1377 0.7500 0.0389 1.0
] | [
[
0.300048828125,
0.040008544921875,
0.01000213623046875,
-0.219970703125,
0.1500244140625,
0.0200042724609375,
0.300048828125,
0.1500244140625,
-0.199951171875,
0.01000213623046875,
-0.1700439453125,
0.25,
0.2099609375,
-0.0999755859375,
-0.2099609375,
... | 434 |
mp-1223976 | In3SbTe2 | data_[In6Sb2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4737]
_cell_length_b [6.2520]
_cell_length_c [13.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [In3SbTe2]
_chemical_formula_sum '[In6 Sb2 Te4]'
_cell_volume [364.3265]
_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 4 0.0000 0.0000 0.3390 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.5000 0.0000 1.0
Te Te3 4 0.0000 0.5000 0.3287 1.0
] | [
[
-0.0200042724609375,
0.05999755859375,
0.040008544921875,
-0.320068359375,
0.09002685546875,
0.040008544921875,
0.09002685546875,
0.1300048828125,
-0.18994140625,
-0.1400146484375,
-0.25,
0.280029296875,
0.27001953125,
-0.1099853515625,
-0.300048828125,
... | 406 |
mp-978992 | SnH4 | data_[Sn2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6442]
_cell_length_b [4.0501]
_cell_length_c [6.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnH4]
_chemical_formula_sum '[Sn2 H8]'
_cell_volume [116.7496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.2396 0.2500 0.4278 1.0
H H1 2 0.1242 0.7500 0.9454 1.0
H H2 2 0.1347 0.7500 0.0675 1.0
H H3 2 0.3633 0.2500 0.8691 1.0
H H4 2 0.3705 0.2500 0.9903 1.0
] | [
[
0.09002685546875,
-0.05999755859375,
0.029998779296875,
-0.1800537109375,
-0.1099853515625,
0.1300048828125,
0.429931640625,
-0.07000732421875,
0.01000213623046875,
0.04998779296875,
-0.18994140625,
0.1500244140625,
0.1500244140625,
-0.07000732421875,
-0... | 407 |
mp-862939 | PmMgCd2 | data_[Pm4Mg4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
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 [7.3269]
_cell_length_b [7.3269]
_cell_length_c [7.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmMgCd2]
_chemical_formula_sum '[Pm4 Mg4 Cd8]'
_cell_volume [393.3337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Cd Cd2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.1700439453125,
0.01000213623046875,
0.04998779296875,
-0.029998779296875,
-0.08001708984375,
-0.0200042724609375,
0.4599609375,
-0.040008544921875,
-0.05999755859375,
0.1500244140625,
-0.18994140625,
0.1199951171875,
0.1800537109375,
0,
-0.070007324218... | 372 |
mp-1575 | CaC2 | data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6280]
_cell_length_b [4.1612]
_cell_length_c [7.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [196.2908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1772 0.7500 1.0
C C1 8 0.2202 0.3584 0.4388 1.0
] | [
[
0.239990234375,
-0.05999755859375,
-0.04998779296875,
-0.239990234375,
0.09002685546875,
-0.08001708984375,
0.759765625,
0.04998779296875,
0.01000213623046875,
-0.040008544921875,
-0.340087890625,
0.300048828125,
0.239990234375,
-0.09002685546875,
-0.219... | 309 |
mp-1186591 | PmHoIn2 | data_[Pm4Ho4In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6179]
_cell_length_b [7.6179]
_cell_length_c [7.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmHoIn2]
_chemical_formula_sum '[Pm4 Ho4 In8]'
_cell_volume [442.0889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0000 0.0000 1.0
Ho Ho1 4 0.0000 0.0000 0.5000 1.0
In In2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.219970703125,
-0.0200042724609375,
0.040008544921875,
-0.0200042724609375,
-0.04998779296875,
-0.040008544921875,
0.580078125,
-0.029998779296875,
-0.029998779296875,
0.1600341796875,
-0.239990234375,
0.1300048828125,
0.2099609375,
-0.01000213623046875,
... | 372 |
mp-1224357 | Ho4MnGe8 | data_[Ho4Mn1Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.8775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0010]
_cell_length_b [4.1881]
_cell_length_c [15.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ho4MnGe8]
_chemical_formula_sum '[Ho4 Mn1 Ge8]'
_cell_volume [266.3258]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.1005 1.0
Ho Ho1 1 0.0000 0.5000 0.6071 1.0
Ho Ho2 1 0.5000 0.0000 0.8965 1.0
Ho Ho3 1 0.5000 0.5000 0.3989 1.0
Mn Mn4 1 0.0000 0.0000 0.3108 1.0
Ge Ge5 1 0.0000 0.0000 0.4600 1.0
Ge Ge6 1 0.0000 0.0000 0.7491 1.0
Ge Ge7 1 0.0000 0.5000 0.2404 1.0
Ge Ge8 1 0.0000 0.5000 0.9457 1.0
Ge Ge9 1 0.5000 0.0000 0.2354 1.0
Ge Ge10 1 0.5000 0.0000 0.5660 1.0
Ge Ge11 1 0.5000 0.5000 0.0540 1.0
Ge Ge12 1 0.5000 0.5000 0.7536 1.0
] | [
[
0.330078125,
0.09002685546875,
-0.1300048828125,
-0.2099609375,
-0.0999755859375,
-0.01000213623046875,
0.68994140625,
0.1300048828125,
0.1400146484375,
0.07000732421875,
-0.260009765625,
0.31005859375,
0.260009765625,
-0.05999755859375,
-0.320068359375,... | 706 |
mp-1218181 | SrNdCoRuO6 | data_[Sr2Nd2Co2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5487]
_cell_length_b [5.6332]
_cell_length_c [9.6599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrNdCoRuO6]
_chemical_formula_sum '[Sr2 Nd2 Co2 Ru2 O12]'
_cell_volume [246.8147]
_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 0.2444 0.2132 0.7502 1.0
Nd Nd1 2 0.7620 0.3036 0.2490 1.0
Co Co2 2 0.5002 0.2446 0.5000 1.0
Ru Ru3 2 0.0002 0.2479 0.0004 1.0
O O4 2 0.1523 0.0431 0.4541 1.0
O O5 2 0.2415 0.4692 0.9625 1.0
O O6 2 0.3363 0.2376 0.2456 1.0
O O7 2 0.6888 0.2734 0.7542 1.0
O O8 2 0.7509 0.0460 0.0442 1.0
O O9 2 0.8235 0.4721 0.5400 1.0
] | [
[
0.22998046875,
0.08001708984375,
0.01000213623046875,
-0.330078125,
0.300048828125,
-0.1199951171875,
0.740234375,
0.1600341796875,
-0.0999755859375,
-0.029998779296875,
-0.360107421875,
0.409912109375,
0.35009765625,
-0.1700439453125,
-0.31005859375,
... | 664 |
mp-850223 | Fe3OF5 | data_[Fe6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8497]
_cell_length_b [3.1921]
_cell_length_c [14.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe6 O2 F10]'
_cell_volume [224.0523]
_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 0.0129 0.0000 0.6694 1.0
Fe Fe1 2 0.4714 0.5000 0.8225 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
Fe Fe3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.3078 0.0000 0.7720 1.0
F F5 2 0.2008 0.5000 0.5968 1.0
F F6 2 0.2089 0.5000 0.2615 1.0
F F7 2 0.2130 0.5000 0.9341 1.0
F F8 2 0.2951 0.0000 0.4296 1.0
F F9 2 0.3061 0.0000 0.1017 1.0
] | [
[
0.280029296875,
0.2900390625,
0.389892578125,
0.1400146484375,
0.35009765625,
0.1099853515625,
0.4599609375,
0.0999755859375,
-0.360107421875,
0.260009765625,
-0.040008544921875,
0.1199951171875,
0.3798828125,
-0.219970703125,
-0.029998779296875,
-0.... | 606 |
mp-1274308 | Sr2CoWO6 | data_[Sr4Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8181]
_cell_length_b [5.6811]
_cell_length_c [5.7299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2CoWO6]
_chemical_formula_sum '[Sr4 Co2 W2 O12]'
_cell_volume [259.9729]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2496 0.0000 0.7543 1.0
Co Co1 2 0.0000 0.5000 0.5000 1.0
W W2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.0323 0.2416 0.7936 1.0
O O4 4 0.2406 0.0000 0.3016 1.0
] | [
[
0.239990234375,
0.05999755859375,
0.029998779296875,
-0.280029296875,
0.27001953125,
-0.1300048828125,
0.68017578125,
0.1199951171875,
-0.08001708984375,
-0.040008544921875,
-0.27001953125,
0.330078125,
0.300048828125,
-0.1400146484375,
-0.260009765625,
... | 471 |
mp-1095273 | BaGdCuTe3 | data_[Ba4Gd4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4984]
_cell_length_b [14.8921]
_cell_length_c [11.5143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaGdCuTe3]
_chemical_formula_sum '[Ba4 Gd4 Cu4 Te12]'
_cell_volume [771.3507]
_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 0.2503 0.2500 1.0
Gd Gd1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.4665 0.7500 1.0
Te Te3 8 0.0000 0.3621 0.5625 1.0
Te Te4 4 0.0000 0.0705 0.7500 1.0
] | [
[
0.320068359375,
0.07000732421875,
-0.040008544921875,
-0.280029296875,
0.1400146484375,
0.040008544921875,
0.2900390625,
0.1700439453125,
-0.22998046875,
0.029998779296875,
-0.1800537109375,
0.280029296875,
0.219970703125,
-0.1099853515625,
-0.2199707031... | 471 |
mp-1205407 | Sm3Rh | data_[Sm12Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2813]
_cell_length_b [9.7659]
_cell_length_c [6.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3Rh]
_chemical_formula_sum '[Sm12 Rh4]'
_cell_volume [456.0878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1782 0.0643 0.1678 1.0
Sm Sm1 4 0.0318 0.2500 0.6369 1.0
Rh Rh2 4 0.1188 0.7500 0.9343 1.0
] | [
[
0.1199951171875,
0,
0,
-0.0999755859375,
-0.0200042724609375,
-0.01000213623046875,
0.419921875,
0.04998779296875,
0.029998779296875,
0.05999755859375,
-0.280029296875,
0.25,
0.25,
-0.1199951171875,
-0.1400146484375,
-0.1300048828125,
0.049987792... | 343 |
mp-1113030 | Cs2KTlBr6 | data_[Cs8K4Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9046]
_cell_length_b [11.9046]
_cell_length_c [11.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KTlBr6]
_chemical_formula_sum '[Cs8 K4 Tl4 Br24]'
_cell_volume [1687.1259]
_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
K K1 4 0.0000 0.0000 0.5000 1.0
Tl Tl2 4 0.0000 0.0000 0.0000 1.0
Br Br3 24 0.0000 0.0000 0.2340 1.0
] | [
[
0.239990234375,
0.330078125,
0.07000732421875,
-0.429931640625,
0.1199951171875,
0.1500244140625,
-0.040008544921875,
0.280029296875,
-0.39990234375,
-0.1600341796875,
-0.22998046875,
0.3798828125,
0.4599609375,
-0.340087890625,
-0.419921875,
-0.3000... | 443 |
mp-865473 | VBr3 | data_[V2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.9427]
_cell_length_b [9.9427]
_cell_length_c [3.3635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VBr3]
_chemical_formula_sum '[V2 Br6]'
_cell_volume [287.9577]
_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 0.7500 1.0
Br Br1 6 0.2210 0.4420 0.2500 1.0
] | [
[
0.280029296875,
0.1800537109375,
0.27001953125,
-0.1700439453125,
0.07000732421875,
0.01000213623046875,
0.1500244140625,
0.0999755859375,
0.05999755859375,
0.01000213623046875,
0.0200042724609375,
0.239990234375,
0.35009765625,
-0.1199951171875,
-0.2099... | 310 |
mp-1215658 | ZnFe4CoO8 | data_[Zn3Fe12Co3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0537]
_cell_length_b [6.0537]
_cell_length_c [14.8258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnFe4CoO8]
_chemical_formula_sum '[Zn3 Fe12 Co3 O24]'
_cell_volume [470.5370]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0012 1.0
Fe Fe1 9 0.1691 0.3382 0.8325 1.0
Fe Fe2 3 0.0000 0.0000 0.6229 1.0
Co Co3 3 0.0000 0.0000 0.3769 1.0
O O4 9 0.0216 0.5108 0.7569 1.0
O O5 9 0.1735 0.3470 0.5779 1.0
O O6 3 0.0000 0.0000 0.2407 1.0
O O7 3 0.0000 0.0000 0.7564 1.0
] | [
[
-0.68017578125,
0.27001953125,
0.1500244140625,
-0.3798828125,
0.1500244140625,
0.0200042724609375,
-0.040008544921875,
0.260009765625,
-0.280029296875,
0.0200042724609375,
-0.360107421875,
0.320068359375,
0.18994140625,
-0.1099853515625,
-0.140014648437... | 574 |
mp-974790 | Rb5Tl11Cd2 | data_[Rb10Tl22Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.8628]
_cell_length_b [17.9889]
_cell_length_c [13.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Rb5Tl11Cd2]
_chemical_formula_sum '[Rb10 Tl22 Cd4]'
_cell_volume [1393.8728]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1922 0.4130 1.0
Rb Rb1 4 0.5000 0.1887 0.6982 1.0
Rb Rb2 2 0.0000 0.0000 0.6277 1.0
Tl Tl3 4 0.0000 0.0982 0.8829 1.0
Tl Tl4 4 0.0000 0.1602 0.1309 1.0
Tl Tl5 4 0.5000 0.1034 0.2406 1.0
Tl Tl6 4 0.5000 0.1572 0.9896 1.0
Tl Tl7 2 0.0000 0.0000 0.2887 1.0
Tl Tl8 2 0.5000 0.0000 0.4385 1.0
Tl Tl9 2 0.5000 0.0000 0.8273 1.0
Cd Cd10 4 0.2505 0.0000 0.0611 1.0
] | [
[
-0.1199951171875,
0.239990234375,
0.1199951171875,
-0.340087890625,
0.01000213623046875,
0.01000213623046875,
-0.27001953125,
0.1800537109375,
-0.260009765625,
0.0200042724609375,
-0.1700439453125,
0.260009765625,
0.25,
-0.199951171875,
-0.22998046875,
... | 646 |
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